******************************************************
Current date and time: Sat Jun 17 21:22:30 2000

dft: input file is 'dft.in'

Issuing the following default commands since they
were not explicitely specified.

symmetries automatic
basis kpoint-dependent
fftbox automatic
cntrl-algorithm PCG_nocos
cntrl-dump-n no
cntrl-nel-fermi-tol 1e-10
cntrl-stepsize-min 1e-05
cntrl-update-stepsize yes
cntrl-force-convergence 0
cntrl-energy-convergence 0
cntrl-elec-stepsize -1
ewald 1 10 1 10
spintype no-spin
kpoint-folding 1 1 1
elec-initial-fillings automatic
elec-ex-corr lda
elec-n-bands automatic
latt-scale 1 1 1 

The following is a template of all commands that have been
specified in the input file or have been called with
automatic defaults.

>>>>>>>>>>>>>>>>>>Template Begins<<<<<<<<<<<<<<<<<<<<

# Unit length is the Bohr radius.  Energies in Hartrees

# Symmetry calculation:  none (i.e. symmetries are off), automatic calculation
# of symmetries, or manual input of symmetry matrices
# For manual input, use the symmetry-matrix command
# symmetries none | automatic | manual
symmetries automatic

# Single basis set at gamma point, or a basis set at each k-point
# basis single | kpoint-dependent
basis kpoint-dependent

# Setting of fft box sizes.  Default is automatic
# fftbox automatic | <n1> <n2> <n3>
fftbox automatic

# Wavefunction initialization:  randomize or read from filename
# filename.old is old wavefuction for continued dynamics
# wavefunction random | read <filename> [<filename.old>]
wavefunction random

# Electronic minimization algorithm to use
# cntrl-algorithm PCG | PCG_nocos | CG | CG_nocos | EOM | PSD
cntrl-algorithm PCG_nocos

# Whether electron density is dumped to disk during ion dynamics
# cntrl-dump-n yes | no
cntrl-dump-n no

# Turn on subspace rotations, with possible preconditioning factor
# cntrl-subspace-rotation [<factor>]

# Electron number tolerance when adjusting chemical potential
# for Fermi-Dirac fillings
# cntrl-nel-fermi-tol <ntol>
cntrl-nel-fermi-tol 1e-10

# Minimum size of electronic minimization step
# cntrl-stepsize-min <size>
cntrl-stepsize-min 1e-05

# Whether trial stepsize is updated during minimization
# cntrl-update-stepsize yes | no
cntrl-update-stepsize yes

# Force tolerance to terminate ionic relaxation
# cntrl-force-convergence <ftol>
cntrl-force-convergence 0

# Energy tolerance to terminate electronic minimization
# cntrl-energy-convergence <etol>
cntrl-energy-convergence 0

# Starting stepsize for electronic minimization (size>0)
# cntrl-elec-stepsize <size>
cntrl-elec-stepsize -1

# Maximum number of electronic minimization steps
# cntrl-max-elec-steps <nsteps>
cntrl-max-elec-steps 50

# Sizes of Ewald lattice sums in real and reciprocal spaces
# ewald <start_real> <end_real> <start_recip> <end_recip>
ewald 1 10 1 10

# Spin treatment to use
# spintype no-spin | z-spin | free-spin
spintype no-spin

# Fold k-points by factors n1 n2 n3 along each axis
# kpoint-folding <n1> <n2> <n3>
kpoint-folding 1 1 1

# Specify kpoint at kx ky kz with weight
# kpoint <kx> <ky> <kz> <weight>
kpoint  -0.375000000000  -0.375000000000   0.125000000000  0.03125000000000
kpoint  -0.375000000000  -0.125000000000   0.125000000000  0.03125000000000
kpoint  -0.375000000000   0.125000000000   0.125000000000  0.03125000000000
kpoint  -0.375000000000   0.375000000000   0.125000000000  0.03125000000000
kpoint  -0.125000000000  -0.375000000000   0.125000000000  0.03125000000000
kpoint  -0.125000000000  -0.125000000000   0.125000000000  0.03125000000000
kpoint  -0.125000000000   0.125000000000   0.125000000000  0.03125000000000
kpoint  -0.125000000000   0.375000000000   0.125000000000  0.03125000000000
kpoint   0.125000000000  -0.375000000000   0.125000000000  0.03125000000000
kpoint   0.125000000000  -0.125000000000   0.125000000000  0.03125000000000
kpoint   0.125000000000   0.125000000000   0.125000000000  0.03125000000000
kpoint   0.125000000000   0.375000000000   0.125000000000  0.03125000000000
kpoint   0.375000000000  -0.375000000000   0.125000000000  0.03125000000000
kpoint   0.375000000000  -0.125000000000   0.125000000000  0.03125000000000
kpoint   0.375000000000   0.125000000000   0.125000000000  0.03125000000000
kpoint   0.375000000000   0.375000000000   0.125000000000  0.03125000000000
kpoint  -0.375000000000  -0.375000000000   0.375000000000  0.03125000000000
kpoint  -0.375000000000  -0.125000000000   0.375000000000  0.03125000000000
kpoint  -0.375000000000   0.125000000000   0.375000000000  0.03125000000000
kpoint  -0.375000000000   0.375000000000   0.375000000000  0.03125000000000
kpoint  -0.125000000000  -0.375000000000   0.375000000000  0.03125000000000
kpoint  -0.125000000000  -0.125000000000   0.375000000000  0.03125000000000
kpoint  -0.125000000000   0.125000000000   0.375000000000  0.03125000000000
kpoint  -0.125000000000   0.375000000000   0.375000000000  0.03125000000000
kpoint   0.125000000000  -0.375000000000   0.375000000000  0.03125000000000
kpoint   0.125000000000  -0.125000000000   0.375000000000  0.03125000000000
kpoint   0.125000000000   0.125000000000   0.375000000000  0.03125000000000
kpoint   0.125000000000   0.375000000000   0.375000000000  0.03125000000000
kpoint   0.375000000000  -0.375000000000   0.375000000000  0.03125000000000
kpoint   0.375000000000  -0.125000000000   0.375000000000  0.03125000000000
kpoint   0.375000000000   0.125000000000   0.375000000000  0.03125000000000
kpoint   0.375000000000   0.375000000000   0.375000000000  0.03125000000000

# Initial electronic fillings are computed automatically
# or are read from filename
# elec-initial-fillings automatic | read <filename>
elec-initial-fillings automatic

# Specify the type of exchange-correlation functional
# elec-ex-corr lda | lsd-teter | gga-pw91
elec-ex-corr lda

# Fermi-Dirac fillings will be recomputed every niter electronic iterations
# at temperature kT (in Hartree)
# elec-fermi-fillings <niter> <kT>

# Number of (occupied) bands for the calculation
# elec-n-bands automatic | <n>
elec-n-bands automatic

# Electronic planewave cutoff in Hartree
# elec-cutoff <Ecut>
elec-cutoff 6

# Describe ion species type id:  Z=nuclear charge, mass,
# pseudopotential defined in file potfilename, and pulay info in pulayfilename.
# pulayfile = none means no pulay correction to be done.
# ion-species <id> <Z> <mass> <potfilename> <pulayfilename>
ion-species Silicon 4 28.0855 Si/si.pot none

# Specifies that ion type id at x y z.
# mov_flag =1|0 specifies whether the ion can be moved
# ion <id> <x> <y> <z> <mov_flag>
ion Silicon   0.00000000000000   0.00000000000000   0.00000000000000 1
ion Silicon   0.25000000000000   0.25000000000000   0.25000000000000 1
ion Silicon   0.50000000000000   0.50000000000000   0.00000000000000 1
ion Silicon   0.75000000000000   0.75000000000000   0.25000000000000 1
ion Silicon   0.50000000000000   0.00000000000000   0.50000000000000 1
ion Silicon   0.75000000000000   0.25000000000000   0.75000000000000 1
ion Silicon   0.00000000000000   0.50000000000000   0.50000000000000 1
ion Silicon   0.25000000000000   0.75000000000000   0.75000000000000 1

# Scale lattice vectors by factors s1, s2, s3
# latt-scale <s1> <s2> <s3>
latt-scale 1 1 1 

# Specifies lattice vectors a, b, c (column vectors)
# lattice <a1> <b1> <c1> <a2> <b2> <c2> <a3> <b3> <c3>
lattice	\
	1.055860477685160e+01 0.000000000000000e+00 0.000000000000000e+00  \
	0.000000000000000e+00 1.055860477685160e+01 0.000000000000000e+00  \
	0.000000000000000e+00 0.000000000000000e+00 1.055860477685160e+01 

# Perform electronic minimizations
# electronic-minimization
electronic-minimization

>>>>>>>>>>>>>>>>>>Template Ends<<<<<<<<<<<<<<<<<<<<<<

----- Ioninfo::setup() -----
Reading potential file Si/si.pot
Local pseudopotential: ngrid = 1002   dq = 0.02  file = Si/loc.1002.02
Non-local pseudopotential(s): nlm = 8
lm = 0:
  l = 1   m = 1   ngamma = 1
M = 
[ -20.2284  ]
  gamma = 0:  ngrid = 501  dq = 0.02  file = Si/nl.p.501.02
lm = 1:
  l = 1   m = 0   ngamma = 1
M = 
[ -20.2284  ]
  gamma = 0:  ngrid = 501  dq = 0.02  file = Si/nl.p.501.02
lm = 2:
  l = 1   m = -1   ngamma = 1
M = 
[ -20.2284  ]
  gamma = 0:  ngrid = 501  dq = 0.02  file = Si/nl.p.501.02
lm = 3:
  l = 2   m = 2   ngamma = 1
M = 
[ -17.5076  ]
  gamma = 0:  ngrid = 501  dq = 0.02  file = Si/nl.d.501.02
lm = 4:
  l = 2   m = 1   ngamma = 1
M = 
[ -17.5076  ]
  gamma = 0:  ngrid = 501  dq = 0.02  file = Si/nl.d.501.02
lm = 5:
  l = 2   m = 0   ngamma = 1
M = 
[ -17.5076  ]
  gamma = 0:  ngrid = 501  dq = 0.02  file = Si/nl.d.501.02
lm = 6:
  l = 2   m = -1   ngamma = 1
M = 
[ -17.5076  ]
  gamma = 0:  ngrid = 501  dq = 0.02  file = Si/nl.d.501.02
lm = 7:
  l = 2   m = -2   ngamma = 1
M = 
[ -17.5076  ]
  gamma = 0:  ngrid = 501  dq = 0.02  file = Si/nl.d.501.02
Pulay file is specified as 'none':
setting Pulay correction to zero.

Displaying Ioninfo contents:
Found 1 species:
>> Species Silicon:
>> Z = 4.000000	mass = 28.085500	natoms = 8
>> Positions follow:
>>  0 [ 0 0 0 ] 1
>>  1 [ 0.25 0.25 0.25 ] 1
>>  2 [ 0.5 0.5 0 ] 1
>>  3 [ 0.75 0.75 0.25 ] 1
>>  4 [ 0.5 0 0.5 ] 1
>>  5 [ 0.75 0.25 0.75 ] 1
>>  6 [ 0 0.5 0.5 ] 1
>>  7 [ 0.25 0.75 0.75 ] 1

----- Lattice::setup() -----

latvec = 
[    10.5586          0          0  ]
[          0    10.5586          0  ]
[          0          0    10.5586  ]
unit cell volume = 1177.12

G =
[   0.595077          0          0  ]
[          0   0.595077          0  ]
[          0          0   0.595077  ]

GGT =
[   0.354117          0          0  ]
[          0   0.354117          0  ]
[          0          0   0.354117  ]


----- Basis::setup_grid() -----
Setting up the real space grid


Energy cutoff Ecut = 6 Hartrees
On the surface Ecut = 0.5*|G|^2, the vector extremizing
(G,e_x) = [ 5.82126 0 0  ]
(G,e_y) = [ 0 5.82126 0  ]
(G,e_z) = [ 0 0 5.82126  ]

Size of box containing G-vectors = [-5,5] by [-5,5] by [-5,5]
Size of box containing density = [-10,10] by [-10,10] by [-10,10]

fftbox[0] = 24 =(2^3)*(3^1)*(5^0)*(7^0)
fftbox[1] = 24 =(2^3)*(3^1)*(5^0)*(7^0)
fftbox[2] = 24 =(2^3)*(3^1)*(5^0)*(7^0)
Using fftbox = 24 by 24 by 24

----- setupFFT3D() -----
Setting up the FFTW subsystem


automatic search of point group symmetries:

48 symmtries of the bravais lattice
reduced to 24 total symmetries with basis:

[    1    0    0  ]
[    0    1    0  ]
[    0    0    1  ]

[   -1    0    0  ]
[    0    0    1  ]
[    0   -1    0  ]

[   -1    0    0  ]
[    0    0   -1  ]
[    0    1    0  ]

[   -1    0    0  ]
[    0    1    0  ]
[    0    0   -1  ]

[    0   -1    0  ]
[   -1    0    0  ]
[    0    0    1  ]

[    0    0    1  ]
[   -1    0    0  ]
[    0   -1    0  ]

[    0    0   -1  ]
[   -1    0    0  ]
[    0    1    0  ]

[    0    1    0  ]
[   -1    0    0  ]
[    0    0   -1  ]

[    0   -1    0  ]
[    0    0    1  ]
[   -1    0    0  ]

[    0    0    1  ]
[    0   -1    0  ]
[   -1    0    0  ]

[    0    0   -1  ]
[    0    1    0  ]
[   -1    0    0  ]

[    0    1    0  ]
[    0    0   -1  ]
[   -1    0    0  ]

[    0   -1    0  ]
[    0    0   -1  ]
[    1    0    0  ]

[    0    0   -1  ]
[    0   -1    0  ]
[    1    0    0  ]

[    0    0    1  ]
[    0    1    0  ]
[    1    0    0  ]

[    0    1    0  ]
[    0    0    1  ]
[    1    0    0  ]

[    0   -1    0  ]
[    1    0    0  ]
[    0    0   -1  ]

[    0    0   -1  ]
[    1    0    0  ]
[    0   -1    0  ]

[    0    0    1  ]
[    1    0    0  ]
[    0    1    0  ]

[    0    1    0  ]
[    1    0    0  ]
[    0    0    1  ]

[    1    0    0  ]
[    0   -1    0  ]
[    0    0   -1  ]

[    1    0    0  ]
[    0    0   -1  ]
[    0   -1    0  ]

[    1    0    0  ]
[    0    0    1  ]
[    0    1    0  ]

[   -1    0    0  ]
[    0   -1    0  ]
[    0    0    1  ]

symmetries for forces:

[    1    0    0  ]
[    0    1    0  ]
[    0    0    1  ]

[   -1    0    0  ]
[    0    0    1  ]
[    0   -1    0  ]

[   -1    0    0  ]
[    0    0   -1  ]
[    0    1    0  ]

[   -1    0    0  ]
[    0    1    0  ]
[    0    0   -1  ]

[    0   -1    0  ]
[   -1    0    0  ]
[    0    0    1  ]

[    0    0    1  ]
[   -1    0    0  ]
[    0   -1    0  ]

[    0    0   -1  ]
[   -1    0    0  ]
[    0    1    0  ]

[    0    1    0  ]
[   -1    0    0  ]
[    0    0   -1  ]

[    0   -1    0  ]
[    0    0    1  ]
[   -1    0    0  ]

[    0    0    1  ]
[    0   -1    0  ]
[   -1    0    0  ]

[    0    0   -1  ]
[    0    1    0  ]
[   -1    0    0  ]

[    0    1    0  ]
[    0    0   -1  ]
[   -1    0    0  ]

[    0   -1    0  ]
[    0    0   -1  ]
[    1    0    0  ]

[    0    0   -1  ]
[    0   -1    0  ]
[    1    0    0  ]

[    0    0    1  ]
[    0    1    0  ]
[    1    0    0  ]

[    0    1    0  ]
[    0    0    1  ]
[    1    0    0  ]

[    0   -1    0  ]
[    1    0    0  ]
[    0    0   -1  ]

[    0    0   -1  ]
[    1    0    0  ]
[    0   -1    0  ]

[    0    0    1  ]
[    1    0    0  ]
[    0    1    0  ]

[    0    1    0  ]
[    1    0    0  ]
[    0    0    1  ]

[    1    0    0  ]
[    0   -1    0  ]
[    0    0   -1  ]

[    1    0    0  ]
[    0    0   -1  ]
[    0   -1    0  ]

[    1    0    0  ]
[    0    0    1  ]
[    0    1    0  ]

[   -1    0    0  ]
[    0   -1    0  ]
[    0    0    1  ]

----- Symmetries::setup() -----

----- Elecinfo::setup() -----
Folding and reducing kpoints
reduce_kpoints: number of k-points reduced to 4.
    0	[ -0.38 -0.38 0.12 ] 0.38  spin  0
    1	[ -0.38 -0.12 0.12 ] 0.38  spin  0
    2	[ -0.12 -0.12 0.12 ] 0.12  spin  0
    3	[ -0.38 -0.38 0.38 ] 0.12  spin  0

Computing the number of bands and number of electrons
Setting up band fillings.
Computing initial fillings automatically.
Displaying Elecinfo internals:
state_dependent = 0
nelectrons = 32.000000
nbands = 16	nstates = 4
states and fillings follow:
0 [ -0.375000 -0.375000 0.125000 ] 0.375000  spin  0
>> 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 
1 [ -0.375000 -0.125000 0.125000 ] 0.375000  spin  0
>> 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 
2 [ -0.125000 -0.125000 0.125000 ] 0.125000  spin  0
>> 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 
3 [ -0.375000 -0.375000 0.375000 ] 0.125000  spin  0
>> 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 2+0i 

----- setup_Gvectors() -----
Setting up bases at each k-point.
nbasis = 828 for k = [-0.375 -0.375  0.125]
nbasis = 823 for k = [-0.375 -0.125  0.125]
nbasis = 820 for k = [-0.125 -0.125  0.125]
nbasis = 822 for k = [-0.375 -0.375  0.375]
average nbasis = 824.38 , ideal nbasis = 826.305

0.5*|G|^2 = 5.98402 for highest energy plane-wave

----- Elecvars::setup() -----
Allocating electronic variables.
Initializing wave functions:  setting Y to random values


>>>>>>>>>>>>>><<<<<<<<<<<<<<<<<<<<<<

----- VpseudoGzeroEnergy() -----
Nelectrons = 32    unit cell volume = 1177.12
species = 0   Vloc[0] =  2.710827752969e+01   e= 5.895522303648e+00

Core energy =  5.895522303648e+00

------ Ewald() -----
latvec = 
[ 10.5586 0 0  ]
[ 0 10.5586 0  ]
[ 0 0 10.5586  ]
natoms = 8
Using sigma = 4.22344   eta = 0.167424 for gaussian

Nlat =  0  Real-space energy =    -5.157615431029183e+01
Nlat =  1  Real-space energy =    -3.267958234332347e+01
Nlat =  2  Real-space energy =    -3.265315481577549e+01
Nlat =  3  Real-space energy =    -3.265315466756235e+01
Nlat =  4  Real-space energy =    -3.265315466756235e+01
Nlat =  5  Real-space energy =    -3.265315466756235e+01
Nlat =  6  Real-space energy =    -3.265315466756235e+01
Nlat =  7  Real-space energy =    -3.265315466756235e+01
Nlat =  8  Real-space energy =    -3.265315466756235e+01
Nlat =  9  Real-space energy =    -3.265315466756235e+01
Nlat = 10  Real-space energy =    -3.265315466756235e+01
Nlat =  1  Reciprocal space energy =     1.579756497149079e-03
Nlat =  2  Reciprocal space energy =     1.579756743548173e-03
Nlat =  3  Reciprocal space energy =     1.579756743561927e-03
Nlat =  4  Reciprocal space energy =     1.579756743561927e-03
Nlat =  5  Reciprocal space energy =     1.579756743561927e-03
Nlat =  6  Reciprocal space energy =     1.579756743561927e-03
Nlat =  7  Reciprocal space energy =     1.579756743561927e-03
Nlat =  8  Reciprocal space energy =     1.579756743561927e-03
Nlat =  9  Reciprocal space energy =     1.579756743561927e-03
Nlat = 10  Reciprocal space energy =     1.579756743561927e-03

Ewald energy =    -3.265157491081879e+01


----- Vloc_pseudo() -----
Calculating local pseudopotential withgrid size Nx=24, Ny=24, Nz=24 and
cell_volume=1177.12
latvec = 
[ 10.5586 0 0  ]
[ 0 10.5586 0  ]
[ 0 0 10.5586  ]
Setting Vpseudo(G=0) = 0

species = 0   Z = 4   natoms = 8

Maximum 0.5*|G|^2 = 64.2722


----- minimize_elec_pcg_nocosgpg() -----
Called on Sat Jun 17 21:22:48 2000
Starting 50 iterations of Precond. Conjugate Gradients with
initial stepsize = -1.
calc_fillings_flag = 0

Computing U, V, C, n, d, and energies
Computing Gradient and Hsub
------------------------------------------------------
Iteration 0   Sat Jun 17 21:23:17 2000

KE     =   1.4699933e+01
Eloc   =   3.9160046e-02
Enl    =  -2.7645929e-01
EH     =   4.6501711e-03
Exc    =  -8.5307816e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -2.081954991474e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00   1.444685e-01  -2.522539e-01
   1   2.000000e+00   3.645034e-02  -1.290794e-01
   2   2.000000e+00   1.937393e-01  -9.531337e-02
   3   2.000000e+00   1.240897e-01  -8.312984e-02
   4   2.000000e+00   9.601228e-02  -1.887909e-02
   5   2.000000e+00   9.232405e-02   3.901851e-02
   6   2.000000e+00   9.920252e-02   6.885321e-02
   7   2.000000e+00   9.691356e-02   1.155219e-01
   8   2.000000e+00   8.839273e-02   1.254641e-01
   9   2.000000e+00   6.617942e-02   1.576776e-01
  10   2.000000e+00   1.595976e-01   2.259797e-01
  11   2.000000e+00   9.956732e-02   2.411700e-01
  12   2.000000e+00   1.054796e-01   2.749498e-01
  13   2.000000e+00   9.738415e-02   3.124328e-01
  14   2.000000e+00   1.438366e-01   3.508732e-01
  15   2.000000e+00   7.195092e-02   3.823035e-01

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00   1.007981e-01  -2.179142e-01
   1   2.000000e+00   1.218124e-01  -1.900437e-01
   2   2.000000e+00   1.377201e-01  -1.315125e-01
   3   2.000000e+00   8.069039e-02  -9.781999e-02
   4   2.000000e+00   1.118028e-01  -5.727937e-02
   5   2.000000e+00   1.038067e-01   5.077131e-03
   6   2.000000e+00   5.434916e-02   4.879179e-02
   7   2.000000e+00   7.965860e-02   1.041248e-01
   8   2.000000e+00   1.351388e-01   1.564932e-01
   9   2.000000e+00   7.509558e-02   1.780255e-01
  10   2.000000e+00   1.358136e-01   2.167032e-01
  11   2.000000e+00   8.841382e-02   2.420933e-01
  12   2.000000e+00   1.609776e-01   2.935846e-01
  13   2.000000e+00   1.510926e-01   3.367839e-01
  14   2.000000e+00   6.698374e-02   3.592757e-01
  15   2.000000e+00   5.180356e-02   4.095741e-01

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00   1.429384e-01  -2.025651e-01
   1   2.000000e+00   1.250563e-01  -1.421283e-01
   2   2.000000e+00   9.793587e-02  -1.075916e-01
   3   2.000000e+00   9.604088e-02  -5.518721e-02
   4   2.000000e+00   3.162804e-02   7.218519e-03
   5   2.000000e+00   1.535750e-01   3.097741e-02
   6   2.000000e+00   5.022586e-02   7.393328e-02
   7   2.000000e+00   1.119375e-01   9.841437e-02
   8   2.000000e+00   1.238463e-01   1.334582e-01
   9   2.000000e+00  -3.088926e-02   1.458040e-01
  10   2.000000e+00   1.368001e-01   1.815486e-01
  11   2.000000e+00   1.137858e-01   2.109188e-01
  12   2.000000e+00   1.644257e-01   2.374844e-01
  13   2.000000e+00   1.689786e-01   2.823990e-01
  14   2.000000e+00   3.449977e-02   3.452135e-01
  15   2.000000e+00   8.012712e-02   3.610140e-01

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00   2.821628e-02  -2.495665e-01
   1   2.000000e+00   1.190657e-01  -1.449024e-01
   2   2.000000e+00   2.033048e-01  -8.157274e-02
   3   2.000000e+00   9.277301e-02  -5.027210e-02
   4   2.000000e+00   1.078129e-01   8.562822e-03
   5   2.000000e+00   1.585162e-01   3.431059e-02
   6   2.000000e+00   1.249857e-01   6.046532e-02
   7   2.000000e+00   1.474219e-01   1.092257e-01
   8   2.000000e+00   1.307576e-01   1.507768e-01
   9   2.000000e+00   1.416848e-01   1.689031e-01
  10   2.000000e+00   1.635064e-01   1.945526e-01
  11   2.000000e+00   8.213369e-02   2.275089e-01
  12   2.000000e+00  -1.272130e-02   2.573035e-01
  13   2.000000e+00   7.368124e-02   2.957231e-01
  14   2.000000e+00   1.114800e-01   3.539344e-01
  15   2.000000e+00   4.332803e-02   3.809939e-01

|grad| = 3.956110e+00     |Ygrad| = 3.956110e+00
alpha =  0.0e+00
Computing U, V, C, n, d, and energies
dderiv =  5.0299812e+00  curvature =  1.9353381e+00
stepsize = -1.0000000e+00    gamma = -2.5990194e+00
stepsize updated to  -2.599019e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  2.0e-03
------------------------------------------------------
Iteration 1   Sat Jun 17 21:23:59 2000

KE     =   1.5335227e+01
Eloc   =  -7.0495486e+00
Enl    =  -8.6847942e-01
EH     =   1.4209586e+00
Exc    =  -9.0603501e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -2.697824554457e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -5.173549e-02  -2.991460e-01
   1   2.000000e+00  -1.394509e-01  -2.775418e-01
   2   2.000000e+00   8.061332e-03  -2.571003e-01
   3   2.000000e+00  -3.474504e-02  -2.104340e-01
   4   2.000000e+00  -8.383160e-02  -1.695729e-01
   5   2.000000e+00  -6.644828e-02  -1.496585e-01
   6   2.000000e+00  -7.993231e-02  -1.172601e-01
   7   2.000000e+00  -7.971222e-02  -9.024590e-02
   8   2.000000e+00  -7.437950e-02  -2.742119e-02
   9   2.000000e+00  -9.410333e-02  -2.101816e-02
  10   2.000000e+00  -3.089068e-02   1.397056e-03
  11   2.000000e+00  -7.054590e-02   2.224033e-02
  12   2.000000e+00  -7.802816e-02   8.128632e-02
  13   2.000000e+00  -8.255852e-02   1.122053e-01
  14   2.000000e+00  -2.214998e-02   1.667796e-01
  15   2.000000e+00  -5.832129e-02   1.967184e-01

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.057135e-01  -3.016406e-01
   1   2.000000e+00  -4.453161e-02  -2.881943e-01
   2   2.000000e+00  -2.518628e-02  -2.406627e-01
   3   2.000000e+00  -6.515938e-02  -2.227690e-01
   4   2.000000e+00  -7.613072e-02  -1.702559e-01
   5   2.000000e+00  -5.909879e-02  -1.449209e-01
   6   2.000000e+00  -7.032178e-02  -9.520306e-02
   7   2.000000e+00  -8.098105e-02  -8.280708e-02
   8   2.000000e+00  -1.226808e-02  -5.723802e-02
   9   2.000000e+00  -6.059551e-02  -2.701036e-02
  10   2.000000e+00  -1.567749e-02  -1.563521e-02
  11   2.000000e+00  -8.883186e-02   2.293444e-02
  12   2.000000e+00  -4.035872e-02   8.344419e-02
  13   2.000000e+00  -8.217300e-02   1.442079e-01
  14   2.000000e+00  -1.015158e-01   1.696190e-01
  15   2.000000e+00  -1.046641e-01   1.929240e-01

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00   3.447413e-02  -2.846404e-01
   1   2.000000e+00   7.786247e-03  -2.214835e-01
   2   2.000000e+00  -7.648149e-03  -1.993420e-01
   3   2.000000e+00  -2.128628e-02  -1.510244e-01
   4   2.000000e+00  -4.811233e-02  -1.211074e-01
   5   2.000000e+00   2.512635e-02  -6.267252e-02
   6   2.000000e+00  -4.045638e-02  -1.545657e-02
   7   2.000000e+00   6.561001e-03   3.041603e-03
   8   2.000000e+00   1.848388e-02   2.164333e-02
   9   2.000000e+00  -1.252315e-01   4.705554e-02
  10   2.000000e+00   2.313558e-02   6.176698e-02
  11   2.000000e+00  -7.727149e-03   9.696916e-02
  12   2.000000e+00   5.892580e-02   1.239584e-01
  13   2.000000e+00   3.053863e-02   1.380225e-01
  14   2.000000e+00  -5.794943e-02   2.129759e-01
  15   2.000000e+00  -1.931064e-02   2.276030e-01

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -5.075316e-02  -2.881730e-01
   1   2.000000e+00   4.757012e-02  -2.232358e-01
   2   2.000000e+00   1.153379e-01  -1.745720e-01
   3   2.000000e+00   4.123033e-03  -1.437626e-01
   4   2.000000e+00  -1.815384e-02  -9.045868e-02
   5   2.000000e+00   5.644633e-02  -5.326287e-02
   6   2.000000e+00   2.232621e-02  -3.006037e-02
   7   2.000000e+00   3.417010e-02   5.918572e-03
   8   2.000000e+00  -3.878201e-04   3.709951e-02
   9   2.000000e+00   4.178560e-02   6.019890e-02
  10   2.000000e+00   6.604133e-02   9.250408e-02
  11   2.000000e+00  -3.340037e-02   1.224817e-01
  12   2.000000e+00  -9.722761e-02   1.352777e-01
  13   2.000000e+00  -2.457151e-02   1.783448e-01
  14   2.000000e+00   1.747350e-02   2.401552e-01
  15   2.000000e+00  -4.386708e-02   2.684575e-01

|grad| = 2.008690e+00     |Ygrad| = 2.008690e+00
alpha =  3.1e-01
Computing U, V, C, n, d, and energies
dderiv =  1.5842808e+00  curvature =  5.6421768e-01
stepsize = -2.5990194e+00    gamma = -2.8079249e+00
stepsize updated to  -2.807925e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  7.8e-02
------------------------------------------------------
Iteration 2   Sat Jun 17 21:24:37 2000

KE     =   1.3837220e+01
Eloc   =  -7.9439440e+00
Enl    =  -1.0937633e+00
EH     =   1.9780318e+00
Exc    =  -9.2456400e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -2.922414760385e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.172419e-01  -3.524745e-01
   1   2.000000e+00  -1.876536e-01  -3.229361e-01
   2   2.000000e+00  -5.999443e-02  -3.136564e-01
   3   2.000000e+00  -8.114902e-02  -2.942152e-01
   4   2.000000e+00  -1.256121e-01  -2.085482e-01
   5   2.000000e+00  -1.197080e-01  -1.863032e-01
   6   2.000000e+00  -1.503356e-01  -1.790893e-01
   7   2.000000e+00  -1.324225e-01  -1.287876e-01
   8   2.000000e+00  -1.214227e-01  -8.773622e-02
   9   2.000000e+00  -1.365804e-01  -7.494576e-02
  10   2.000000e+00  -6.685935e-02  -4.541699e-02
  11   2.000000e+00  -1.353270e-01  -3.069980e-02
  12   2.000000e+00  -1.449326e-01   1.241473e-03
  13   2.000000e+00  -1.315363e-01   6.415667e-02
  14   2.000000e+00  -7.581726e-02   1.211236e-01
  15   2.000000e+00  -1.005164e-01   1.511785e-01

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.584353e-01  -3.641012e-01
   1   2.000000e+00  -9.801562e-02  -3.363000e-01
   2   2.000000e+00  -8.233418e-02  -2.829946e-01
   3   2.000000e+00  -1.107396e-01  -2.708999e-01
   4   2.000000e+00  -1.350725e-01  -2.185904e-01
   5   2.000000e+00  -9.570879e-02  -2.061983e-01
   6   2.000000e+00  -1.139988e-01  -1.313696e-01
   7   2.000000e+00  -1.251870e-01  -1.152363e-01
   8   2.000000e+00  -6.405592e-02  -9.682710e-02
   9   2.000000e+00  -9.697877e-02  -7.305178e-02
  10   2.000000e+00  -6.458911e-02  -5.712372e-02
  11   2.000000e+00  -1.530592e-01  -4.965779e-02
  12   2.000000e+00  -1.000412e-01   2.621378e-03
  13   2.000000e+00  -1.481907e-01   1.037704e-01
  14   2.000000e+00  -1.436155e-01   1.091210e-01
  15   2.000000e+00  -1.578683e-01   1.389476e-01

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -2.789769e-02  -3.578520e-01
   1   2.000000e+00  -5.963234e-02  -2.672297e-01
   2   2.000000e+00  -6.475276e-02  -2.459225e-01
   3   2.000000e+00  -8.987833e-02  -2.197285e-01
   4   2.000000e+00  -9.598452e-02  -1.973444e-01
   5   2.000000e+00  -4.730589e-02  -1.437699e-01
   6   2.000000e+00  -9.510010e-02  -8.340359e-02
   7   2.000000e+00  -5.493781e-02  -5.243270e-02
   8   2.000000e+00  -3.854873e-02  -2.995706e-02
   9   2.000000e+00  -1.825426e-01  -9.456904e-03
  10   2.000000e+00  -4.883414e-02   8.032723e-03
  11   2.000000e+00  -7.049507e-02   2.690686e-02
  12   2.000000e+00  -1.284426e-02   5.931223e-02
  13   2.000000e+00  -6.853449e-02   8.134440e-02
  14   2.000000e+00  -1.055546e-01   1.418828e-01
  15   2.000000e+00  -7.521567e-02   1.515591e-01

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -9.437548e-02  -3.139495e-01
   1   2.000000e+00   1.257157e-03  -2.848768e-01
   2   2.000000e+00   5.828429e-02  -2.464193e-01
   3   2.000000e+00  -4.433227e-02  -2.211596e-01
   4   2.000000e+00  -9.669898e-02  -1.576373e-01
   5   2.000000e+00  -1.129673e-02  -1.035945e-01
   6   2.000000e+00  -4.290781e-02  -9.238958e-02
   7   2.000000e+00  -4.695177e-02  -7.904709e-02
   8   2.000000e+00  -8.248700e-02  -1.791754e-02
   9   2.000000e+00  -1.455431e-02   5.584481e-03
  10   2.000000e+00   3.547336e-03   3.988131e-02
  11   2.000000e+00  -1.081092e-01   5.546921e-02
  12   2.000000e+00  -1.492649e-01   6.872189e-02
  13   2.000000e+00  -8.741911e-02   1.160505e-01
  14   2.000000e+00  -4.148850e-02   1.710025e-01
  15   2.000000e+00  -8.932382e-02   2.141601e-01

|grad| = 1.182250e+00     |Ygrad| = 1.182250e+00
alpha =  0.0e+00
Computing U, V, C, n, d, and energies
dderiv =  5.8163809e-01  curvature =  2.2559718e-01
stepsize = -2.8079249e+00    gamma = -2.5782153e+00
stepsize updated to  -2.578215e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin = -1.3e-03
------------------------------------------------------
Iteration 3   Sat Jun 17 21:25:14 2000

KE     =   1.2870436e+01
Eloc   =  -7.7746883e+00
Enl    =  -8.8358112e-01
EH     =   1.7575053e+00
Exc    =  -9.1874928e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -2.997387365858e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.422173e-01  -3.724682e-01
   1   2.000000e+00  -2.089128e-01  -3.387127e-01
   2   2.000000e+00  -9.528716e-02  -3.290508e-01
   3   2.000000e+00  -1.151789e-01  -3.194249e-01
   4   2.000000e+00  -1.477364e-01  -2.330317e-01
   5   2.000000e+00  -1.446037e-01  -2.060740e-01
   6   2.000000e+00  -1.942480e-01  -2.030151e-01
   7   2.000000e+00  -1.578074e-01  -1.571630e-01
   8   2.000000e+00  -1.515356e-01  -1.189191e-01
   9   2.000000e+00  -1.594685e-01  -1.014120e-01
  10   2.000000e+00  -9.456199e-02  -7.384743e-02
  11   2.000000e+00  -1.713024e-01  -6.638528e-02
  12   2.000000e+00  -1.775818e-01  -4.743541e-02
  13   2.000000e+00  -1.501303e-01   1.384278e-02
  14   2.000000e+00  -1.070016e-01   8.565173e-02
  15   2.000000e+00  -1.298268e-01   1.200445e-01

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.813815e-01  -3.866021e-01
   1   2.000000e+00  -1.379118e-01  -3.521986e-01
   2   2.000000e+00  -1.221156e-01  -3.013474e-01
   3   2.000000e+00  -1.464841e-01  -2.948366e-01
   4   2.000000e+00  -1.622166e-01  -2.478684e-01
   5   2.000000e+00  -1.214994e-01  -2.337070e-01
   6   2.000000e+00  -1.438881e-01  -1.579354e-01
   7   2.000000e+00  -1.552697e-01  -1.363556e-01
   8   2.000000e+00  -9.312439e-02  -1.219913e-01
   9   2.000000e+00  -1.184805e-01  -9.945010e-02
  10   2.000000e+00  -9.477364e-02  -8.908400e-02
  11   2.000000e+00  -1.807127e-01  -7.846589e-02
  12   2.000000e+00  -1.346026e-01  -5.747825e-02
  13   2.000000e+00  -1.776590e-01   5.525820e-02
  14   2.000000e+00  -1.694170e-01   7.035891e-02
  15   2.000000e+00  -1.863623e-01   1.058047e-01

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -5.633700e-02  -3.889667e-01
   1   2.000000e+00  -9.093425e-02  -2.917559e-01
   2   2.000000e+00  -9.016044e-02  -2.711572e-01
   3   2.000000e+00  -1.209874e-01  -2.557819e-01
   4   2.000000e+00  -1.213727e-01  -2.255225e-01
   5   2.000000e+00  -7.640842e-02  -1.871231e-01
   6   2.000000e+00  -1.204692e-01  -1.205538e-01
   7   2.000000e+00  -8.299301e-02  -8.072551e-02
   8   2.000000e+00  -6.279491e-02  -4.954314e-02
   9   2.000000e+00  -2.101704e-01  -3.506653e-02
  10   2.000000e+00  -8.086268e-02  -1.810765e-02
  11   2.000000e+00  -9.354156e-02  -6.615661e-03
  12   2.000000e+00  -5.288218e-02   3.023653e-02
  13   2.000000e+00  -1.149755e-01   6.294063e-02
  14   2.000000e+00  -1.256849e-01   1.117433e-01
  15   2.000000e+00  -1.047460e-01   1.206786e-01

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.185874e-01  -3.346786e-01
   1   2.000000e+00  -2.618535e-02  -3.133303e-01
   2   2.000000e+00   2.388587e-02  -2.861873e-01
   3   2.000000e+00  -6.887414e-02  -2.649152e-01
   4   2.000000e+00  -1.327351e-01  -1.901417e-01
   5   2.000000e+00  -4.907479e-02  -1.432299e-01
   6   2.000000e+00  -7.729006e-02  -1.346164e-01
   7   2.000000e+00  -8.970596e-02  -1.137270e-01
   8   2.000000e+00  -1.243342e-01  -4.245118e-02
   9   2.000000e+00  -4.618094e-02  -2.229675e-02
  10   2.000000e+00  -3.086737e-02   1.021946e-02
  11   2.000000e+00  -1.462875e-01   2.152906e-02
  12   2.000000e+00  -1.770635e-01   3.476004e-02
  13   2.000000e+00  -1.197639e-01   8.468008e-02
  14   2.000000e+00  -7.563844e-02   1.352365e-01
  15   2.000000e+00  -1.132990e-01   1.871473e-01

|grad| = 1.048421e+00     |Ygrad| = 1.048421e+00
alpha =  7.1e-01
Computing U, V, C, n, d, and energies
dderiv =  4.1347302e-01  curvature =  1.2138521e-01
stepsize = -2.5782153e+00    gamma = -3.4062885e+00
stepsize updated to  -3.406288e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  2.4e-02
------------------------------------------------------
Iteration 4   Sat Jun 17 21:25:57 2000

KE     =   1.2051198e+01
Eloc   =  -7.8340826e+00
Enl    =  -8.1074590e-01
EH     =   1.8925681e+00
Exc    =  -9.2243663e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.068148104266e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.618458e-01  -3.708452e-01
   1   2.000000e+00  -2.083600e-01  -3.393394e-01
   2   2.000000e+00  -1.109032e-01  -3.364203e-01
   3   2.000000e+00  -1.304751e-01  -3.146079e-01
   4   2.000000e+00  -1.476529e-01  -2.319610e-01
   5   2.000000e+00  -1.576253e-01  -2.087997e-01
   6   2.000000e+00  -2.183419e-01  -2.063827e-01
   7   2.000000e+00  -1.653657e-01  -1.636951e-01
   8   2.000000e+00  -1.654689e-01  -1.287141e-01
   9   2.000000e+00  -1.723619e-01  -1.099919e-01
  10   2.000000e+00  -1.044904e-01  -1.011678e-01
  11   2.000000e+00  -1.873157e-01  -7.545937e-02
  12   2.000000e+00  -1.840220e-01  -6.007511e-02
  13   2.000000e+00  -1.551720e-01  -2.510507e-02
  14   2.000000e+00  -1.233648e-01   4.458792e-02
  15   2.000000e+00  -1.525907e-01   8.262047e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.854234e-01  -3.880364e-01
   1   2.000000e+00  -1.659130e-01  -3.540588e-01
   2   2.000000e+00  -1.468238e-01  -3.020571e-01
   3   2.000000e+00  -1.625513e-01  -2.989225e-01
   4   2.000000e+00  -1.774690e-01  -2.473442e-01
   5   2.000000e+00  -1.401750e-01  -2.447980e-01
   6   2.000000e+00  -1.624836e-01  -1.724122e-01
   7   2.000000e+00  -1.727839e-01  -1.350284e-01
   8   2.000000e+00  -1.092403e-01  -1.284501e-01
   9   2.000000e+00  -1.281500e-01  -1.032623e-01
  10   2.000000e+00  -1.088393e-01  -9.746060e-02
  11   2.000000e+00  -1.882113e-01  -9.065149e-02
  12   2.000000e+00  -1.525715e-01  -8.627733e-02
  13   2.000000e+00  -1.804155e-01  -3.135198e-03
  14   2.000000e+00  -1.755556e-01   1.936190e-02
  15   2.000000e+00  -1.921908e-01   8.373528e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -8.395890e-02  -4.104723e-01
   1   2.000000e+00  -1.219094e-01  -3.074783e-01
   2   2.000000e+00  -1.160429e-01  -2.957019e-01
   3   2.000000e+00  -1.573997e-01  -2.900321e-01
   4   2.000000e+00  -1.427031e-01  -2.433996e-01
   5   2.000000e+00  -1.035786e-01  -2.270601e-01
   6   2.000000e+00  -1.406435e-01  -1.727965e-01
   7   2.000000e+00  -1.114528e-01  -1.018603e-01
   8   2.000000e+00  -8.758600e-02  -7.191375e-02
   9   2.000000e+00  -2.317816e-01  -6.066427e-02
  10   2.000000e+00  -1.136488e-01  -5.037862e-02
  11   2.000000e+00  -1.141470e-01  -3.890163e-02
  12   2.000000e+00  -1.021829e-01  -3.104275e-03
  13   2.000000e+00  -1.611227e-01   4.305555e-02
  14   2.000000e+00  -1.414231e-01   7.570226e-02
  15   2.000000e+00  -1.393895e-01   8.603531e-02

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.428191e-01  -3.510892e-01
   1   2.000000e+00  -6.160172e-02  -3.346538e-01
   2   2.000000e+00  -2.489625e-02  -3.264669e-01
   3   2.000000e+00  -9.252216e-02  -3.120830e-01
   4   2.000000e+00  -1.712734e-01  -2.232383e-01
   5   2.000000e+00  -9.655651e-02  -2.029860e-01
   6   2.000000e+00  -1.162075e-01  -1.788894e-01
   7   2.000000e+00  -1.394585e-01  -1.620496e-01
   8   2.000000e+00  -1.786822e-01  -6.331682e-02
   9   2.000000e+00  -8.621972e-02  -5.011299e-02
  10   2.000000e+00  -7.340981e-02  -3.199561e-02
  11   2.000000e+00  -1.909767e-01  -1.629051e-02
  12   2.000000e+00  -2.005422e-01  -6.038285e-04
  13   2.000000e+00  -1.533656e-01   3.821019e-02
  14   2.000000e+00  -1.159118e-01   9.051092e-02
  15   2.000000e+00  -1.376733e-01   1.429383e-01

|grad| = 7.170155e-01     |Ygrad| = 7.170155e-01
alpha =  5.6e-01
Computing U, V, C, n, d, and energies
dderiv =  2.3666651e-01  curvature =  6.8078996e-02
stepsize = -3.4062885e+00    gamma = -3.4763513e+00
stepsize updated to  -3.476351e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  3.3e-02
------------------------------------------------------
Iteration 5   Sat Jun 17 21:26:39 2000

KE     =   1.2083053e+01
Eloc   =  -8.3630475e+00
Enl    =  -8.7860940e-01
EH     =   2.1412026e+00
Exc    =  -9.3199178e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.109337211112e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.781072e-01  -3.691509e-01
   1   2.000000e+00  -2.069782e-01  -3.382001e-01
   2   2.000000e+00  -1.197440e-01  -3.368177e-01
   3   2.000000e+00  -1.350712e-01  -3.142939e-01
   4   2.000000e+00  -1.489273e-01  -2.286067e-01
   5   2.000000e+00  -1.603843e-01  -2.032301e-01
   6   2.000000e+00  -2.197224e-01  -2.028436e-01
   7   2.000000e+00  -1.651321e-01  -1.593369e-01
   8   2.000000e+00  -1.659434e-01  -1.275429e-01
   9   2.000000e+00  -1.864309e-01  -1.084849e-01
  10   2.000000e+00  -1.138482e-01  -1.063132e-01
  11   2.000000e+00  -1.909925e-01  -7.040954e-02
  12   2.000000e+00  -1.843420e-01  -6.071389e-02
  13   2.000000e+00  -1.605556e-01  -3.281617e-02
  14   2.000000e+00  -1.242338e-01  -1.927788e-03
  15   2.000000e+00  -1.608224e-01   3.945280e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.887269e-01  -3.849833e-01
   1   2.000000e+00  -1.724748e-01  -3.508557e-01
   2   2.000000e+00  -1.565615e-01  -2.964508e-01
   3   2.000000e+00  -1.594217e-01  -2.945090e-01
   4   2.000000e+00  -1.862313e-01  -2.421150e-01
   5   2.000000e+00  -1.572019e-01  -2.409322e-01
   6   2.000000e+00  -1.643313e-01  -1.722751e-01
   7   2.000000e+00  -1.781452e-01  -1.330755e-01
   8   2.000000e+00  -1.111774e-01  -1.304284e-01
   9   2.000000e+00  -1.300814e-01  -1.073535e-01
  10   2.000000e+00  -1.127239e-01  -9.610992e-02
  11   2.000000e+00  -1.887855e-01  -9.294062e-02
  12   2.000000e+00  -1.578001e-01  -8.301309e-02
  13   2.000000e+00  -1.824575e-01  -3.935506e-02
  14   2.000000e+00  -1.796594e-01  -1.675485e-02
  15   2.000000e+00  -1.896429e-01   6.572929e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -9.316265e-02  -4.060004e-01
   1   2.000000e+00  -1.294635e-01  -3.027544e-01
   2   2.000000e+00  -1.250332e-01  -2.988774e-01
   3   2.000000e+00  -1.716604e-01  -2.962561e-01
   4   2.000000e+00  -1.496324e-01  -2.393773e-01
   5   2.000000e+00  -1.086943e-01  -2.320819e-01
   6   2.000000e+00  -1.426120e-01  -1.983222e-01
   7   2.000000e+00  -1.186666e-01  -1.028570e-01
   8   2.000000e+00  -9.269862e-02  -8.133862e-02
   9   2.000000e+00  -2.334803e-01  -7.156416e-02
  10   2.000000e+00  -1.202888e-01  -6.309347e-02
  11   2.000000e+00  -1.189094e-01  -5.048188e-02
  12   2.000000e+00  -1.189162e-01  -1.657022e-02
  13   2.000000e+00  -1.654617e-01   3.245481e-02
  14   2.000000e+00  -1.453002e-01   6.098118e-02
  15   2.000000e+00  -1.565695e-01   7.558921e-02

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.513117e-01  -3.505949e-01
   1   2.000000e+00  -8.072955e-02  -3.332748e-01
   2   2.000000e+00  -5.299566e-02  -3.320626e-01
   3   2.000000e+00  -9.920087e-02  -3.232051e-01
   4   2.000000e+00  -1.808300e-01  -2.282299e-01
   5   2.000000e+00  -1.178386e-01  -2.222722e-01
   6   2.000000e+00  -1.270877e-01  -2.040254e-01
   7   2.000000e+00  -1.530143e-01  -1.853429e-01
   8   2.000000e+00  -1.996168e-01  -6.775798e-02
   9   2.000000e+00  -1.027977e-01  -5.922045e-02
  10   2.000000e+00  -9.480572e-02  -4.545776e-02
  11   2.000000e+00  -2.056820e-01  -3.027689e-02
  12   2.000000e+00  -2.032961e-01  -1.681898e-02
  13   2.000000e+00  -1.637082e-01   1.184884e-02
  14   2.000000e+00  -1.297820e-01   6.945993e-02
  15   2.000000e+00  -1.431253e-01   1.114087e-01

|grad| = 4.754645e-01     |Ygrad| = 4.754645e-01
alpha =  5.1e-01
Computing U, V, C, n, d, and energies
dderiv =  1.2251633e-01  curvature =  3.1139336e-02
stepsize = -3.4763513e+00    gamma = -3.9344555e+00
stepsize updated to  -3.934456e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  2.8e-02
------------------------------------------------------
Iteration 6   Sat Jun 17 21:27:21 2000

KE     =   1.2044414e+01
Eloc   =  -8.5924906e+00
Enl    =  -9.1374512e-01
EH     =   2.2461141e+00
Exc    =  -9.3638003e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.133556072143e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.880650e-01  -3.701306e-01
   1   2.000000e+00  -2.057242e-01  -3.379828e-01
   2   2.000000e+00  -1.337154e-01  -3.371848e-01
   3   2.000000e+00  -1.406253e-01  -3.143857e-01
   4   2.000000e+00  -1.501951e-01  -2.288503e-01
   5   2.000000e+00  -1.621469e-01  -2.014193e-01
   6   2.000000e+00  -2.216214e-01  -2.006397e-01
   7   2.000000e+00  -1.692191e-01  -1.575136e-01
   8   2.000000e+00  -1.655565e-01  -1.289144e-01
   9   2.000000e+00  -1.989872e-01  -1.072642e-01
  10   2.000000e+00  -1.223587e-01  -1.054922e-01
  11   2.000000e+00  -1.956223e-01  -7.018002e-02
  12   2.000000e+00  -1.897026e-01  -5.970577e-02
  13   2.000000e+00  -1.632904e-01  -4.391067e-02
  14   2.000000e+00  -1.286533e-01  -3.693785e-02
  15   2.000000e+00  -1.660178e-01  -9.894362e-04

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.927758e-01  -3.867463e-01
   1   2.000000e+00  -1.723296e-01  -3.514228e-01
   2   2.000000e+00  -1.682132e-01  -2.954430e-01
   3   2.000000e+00  -1.577828e-01  -2.947090e-01
   4   2.000000e+00  -1.891336e-01  -2.412911e-01
   5   2.000000e+00  -1.658893e-01  -2.400528e-01
   6   2.000000e+00  -1.659658e-01  -1.711178e-01
   7   2.000000e+00  -1.810016e-01  -1.320661e-01
   8   2.000000e+00  -1.161635e-01  -1.313432e-01
   9   2.000000e+00  -1.302016e-01  -1.084097e-01
  10   2.000000e+00  -1.152549e-01  -9.423543e-02
  11   2.000000e+00  -1.894786e-01  -9.248379e-02
  12   2.000000e+00  -1.610774e-01  -8.283338e-02
  13   2.000000e+00  -1.860464e-01  -5.700799e-02
  14   2.000000e+00  -1.810537e-01  -3.163788e-02
  15   2.000000e+00  -1.922712e-01   4.616122e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -9.911294e-02  -4.040138e-01
   1   2.000000e+00  -1.351415e-01  -3.016485e-01
   2   2.000000e+00  -1.298919e-01  -2.996363e-01
   3   2.000000e+00  -1.801590e-01  -2.965110e-01
   4   2.000000e+00  -1.555855e-01  -2.376225e-01
   5   2.000000e+00  -1.120443e-01  -2.346317e-01
   6   2.000000e+00  -1.458920e-01  -2.162105e-01
   7   2.000000e+00  -1.220797e-01  -1.043667e-01
   8   2.000000e+00  -9.705964e-02  -8.905204e-02
   9   2.000000e+00  -2.356810e-01  -8.049482e-02
  10   2.000000e+00  -1.264575e-01  -7.186331e-02
  11   2.000000e+00  -1.247035e-01  -6.213513e-02
  12   2.000000e+00  -1.293841e-01  -2.672680e-02
  13   2.000000e+00  -1.699125e-01   2.176570e-02
  14   2.000000e+00  -1.506717e-01   5.218574e-02
  15   2.000000e+00  -1.673218e-01   6.986316e-02

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.587131e-01  -3.520286e-01
   1   2.000000e+00  -9.590637e-02  -3.309433e-01
   2   2.000000e+00  -7.006389e-02  -3.296116e-01
   3   2.000000e+00  -1.051426e-01  -3.276267e-01
   4   2.000000e+00  -1.839555e-01  -2.288392e-01
   5   2.000000e+00  -1.264310e-01  -2.280611e-01
   6   2.000000e+00  -1.326423e-01  -2.191351e-01
   7   2.000000e+00  -1.592718e-01  -1.952326e-01
   8   2.000000e+00  -2.097733e-01  -7.005152e-02
   9   2.000000e+00  -1.096870e-01  -6.557105e-02
  10   2.000000e+00  -1.091236e-01  -5.085844e-02
  11   2.000000e+00  -2.113539e-01  -3.820463e-02
  12   2.000000e+00  -2.052889e-01  -2.693304e-02
  13   2.000000e+00  -1.688303e-01  -5.461522e-03
  14   2.000000e+00  -1.371426e-01   5.159829e-02
  15   2.000000e+00  -1.475541e-01   8.607973e-02

|grad| = 4.379004e-01     |Ygrad| = 4.379004e-01
alpha =  7.4e-01
Computing U, V, C, n, d, and energies
dderiv =  9.0202634e-02  curvature =  2.7688111e-02
stepsize = -3.9344555e+00    gamma = -3.2578110e+00
stepsize updated to  -3.257811e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  1.8e-02
------------------------------------------------------
Iteration 7   Sat Jun 17 21:28:02 2000

KE     =   1.1778990e+01
Eloc   =  -8.5010102e+00
Enl    =  -8.8559319e-01
EH     =   2.2414000e+00
Exc    =  -9.3582436e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.148050916295e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.926586e-01  -3.704248e-01
   1   2.000000e+00  -2.074202e-01  -3.383698e-01
   2   2.000000e+00  -1.415550e-01  -3.372495e-01
   3   2.000000e+00  -1.473584e-01  -3.139033e-01
   4   2.000000e+00  -1.527118e-01  -2.294312e-01
   5   2.000000e+00  -1.660758e-01  -2.029091e-01
   6   2.000000e+00  -2.238085e-01  -2.024835e-01
   7   2.000000e+00  -1.736240e-01  -1.598397e-01
   8   2.000000e+00  -1.683883e-01  -1.317005e-01
   9   2.000000e+00  -2.049751e-01  -1.097356e-01
  10   2.000000e+00  -1.298879e-01  -1.082834e-01
  11   2.000000e+00  -1.980863e-01  -7.439808e-02
  12   2.000000e+00  -1.933477e-01  -6.156355e-02
  13   2.000000e+00  -1.688164e-01  -5.750031e-02
  14   2.000000e+00  -1.340184e-01  -5.581513e-02
  15   2.000000e+00  -1.688773e-01  -1.800245e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.954311e-01  -3.871505e-01
   1   2.000000e+00  -1.752371e-01  -3.522077e-01
   2   2.000000e+00  -1.748854e-01  -2.961405e-01
   3   2.000000e+00  -1.607523e-01  -2.957202e-01
   4   2.000000e+00  -1.917501e-01  -2.419168e-01
   5   2.000000e+00  -1.690193e-01  -2.412921e-01
   6   2.000000e+00  -1.694481e-01  -1.732109e-01
   7   2.000000e+00  -1.832889e-01  -1.336601e-01
   8   2.000000e+00  -1.251392e-01  -1.335362e-01
   9   2.000000e+00  -1.367076e-01  -1.108769e-01
  10   2.000000e+00  -1.209161e-01  -9.658655e-02
  11   2.000000e+00  -1.919734e-01  -9.551510e-02
  12   2.000000e+00  -1.637670e-01  -8.644644e-02
  13   2.000000e+00  -1.879049e-01  -6.685550e-02
  14   2.000000e+00  -1.842080e-01  -3.856336e-02
  15   2.000000e+00  -1.970629e-01   2.218773e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.063263e-01  -4.048852e-01
   1   2.000000e+00  -1.411163e-01  -3.015636e-01
   2   2.000000e+00  -1.358433e-01  -3.009043e-01
   3   2.000000e+00  -1.875128e-01  -2.991028e-01
   4   2.000000e+00  -1.620414e-01  -2.387697e-01
   5   2.000000e+00  -1.177956e-01  -2.380660e-01
   6   2.000000e+00  -1.511259e-01  -2.287992e-01
   7   2.000000e+00  -1.260628e-01  -1.084098e-01
   8   2.000000e+00  -1.011966e-01  -9.799684e-02
   9   2.000000e+00  -2.378879e-01  -8.882902e-02
  10   2.000000e+00  -1.328589e-01  -7.852364e-02
  11   2.000000e+00  -1.321941e-01  -7.327943e-02
  12   2.000000e+00  -1.358264e-01  -3.643309e-02
  13   2.000000e+00  -1.751261e-01   1.071100e-02
  14   2.000000e+00  -1.575599e-01   4.445101e-02
  15   2.000000e+00  -1.748233e-01   6.510283e-02

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.643785e-01  -3.539226e-01
   1   2.000000e+00  -1.073491e-01  -3.316914e-01
   2   2.000000e+00  -8.111168e-02  -3.304541e-01
   3   2.000000e+00  -1.120324e-01  -3.295892e-01
   4   2.000000e+00  -1.890180e-01  -2.304489e-01
   5   2.000000e+00  -1.323246e-01  -2.300628e-01
   6   2.000000e+00  -1.374189e-01  -2.271008e-01
   7   2.000000e+00  -1.638580e-01  -2.004866e-01
   8   2.000000e+00  -2.154372e-01  -7.301961e-02
   9   2.000000e+00  -1.140494e-01  -7.039192e-02
  10   2.000000e+00  -1.202251e-01  -5.599647e-02
  11   2.000000e+00  -2.144427e-01  -4.331214e-02
  12   2.000000e+00  -2.084999e-01  -3.628479e-02
  13   2.000000e+00  -1.742125e-01  -1.806693e-02
  14   2.000000e+00  -1.434530e-01   3.314392e-02
  15   2.000000e+00  -1.516102e-01   6.826317e-02

|grad| = 3.103479e-01     |Ygrad| = 3.103479e-01
alpha =  5.1e-01
Computing U, V, C, n, d, and energies
dderiv =  4.5139617e-02  curvature =  1.2640367e-02
stepsize = -3.2578110e+00    gamma = -3.5710687e+00
stepsize updated to  -3.571069e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  2.1e-02
------------------------------------------------------
Iteration 8   Sat Jun 17 21:28:42 2000

KE     =   1.1680517e+01
Eloc   =  -8.4916415e+00
Enl    =  -8.4549034e-01
EH     =   2.2014751e+00
Exc    =  -9.3501675e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.156135982525e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.960592e-01  -3.723478e-01
   1   2.000000e+00  -2.093305e-01  -3.400156e-01
   2   2.000000e+00  -1.442975e-01  -3.390199e-01
   3   2.000000e+00  -1.506784e-01  -3.168067e-01
   4   2.000000e+00  -1.550514e-01  -2.316031e-01
   5   2.000000e+00  -1.692441e-01  -2.047815e-01
   6   2.000000e+00  -2.257271e-01  -2.045496e-01
   7   2.000000e+00  -1.764898e-01  -1.620167e-01
   8   2.000000e+00  -1.710307e-01  -1.331945e-01
   9   2.000000e+00  -2.081728e-01  -1.112592e-01
  10   2.000000e+00  -1.328578e-01  -1.107576e-01
  11   2.000000e+00  -1.998710e-01  -7.691641e-02
  12   2.000000e+00  -1.953889e-01  -6.399845e-02
  13   2.000000e+00  -1.734895e-01  -6.255772e-02
  14   2.000000e+00  -1.371028e-01  -6.164113e-02
  15   2.000000e+00  -1.708654e-01  -2.419117e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.970963e-01  -3.891687e-01
   1   2.000000e+00  -1.786587e-01  -3.537907e-01
   2   2.000000e+00  -1.787514e-01  -2.980454e-01
   3   2.000000e+00  -1.634132e-01  -2.972286e-01
   4   2.000000e+00  -1.955237e-01  -2.441749e-01
   5   2.000000e+00  -1.716560e-01  -2.436035e-01
   6   2.000000e+00  -1.724136e-01  -1.756537e-01
   7   2.000000e+00  -1.847815e-01  -1.348575e-01
   8   2.000000e+00  -1.340794e-01  -1.344370e-01
   9   2.000000e+00  -1.421444e-01  -1.134778e-01
  10   2.000000e+00  -1.252668e-01  -9.805116e-02
  11   2.000000e+00  -1.960830e-01  -9.756609e-02
  12   2.000000e+00  -1.661774e-01  -8.816148e-02
  13   2.000000e+00  -1.902436e-01  -7.146604e-02
  14   2.000000e+00  -1.865947e-01  -4.105907e-02
  15   2.000000e+00  -2.007191e-01  -2.861164e-03

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.131753e-01  -4.070807e-01
   1   2.000000e+00  -1.460042e-01  -3.032296e-01
   2   2.000000e+00  -1.414541e-01  -3.027869e-01
   3   2.000000e+00  -1.936053e-01  -3.019165e-01
   4   2.000000e+00  -1.675415e-01  -2.410767e-01
   5   2.000000e+00  -1.241671e-01  -2.405691e-01
   6   2.000000e+00  -1.564701e-01  -2.369017e-01
   7   2.000000e+00  -1.307249e-01  -1.121611e-01
   8   2.000000e+00  -1.047487e-01  -1.046730e-01
   9   2.000000e+00  -2.402190e-01  -9.628982e-02
  10   2.000000e+00  -1.386566e-01  -8.431083e-02
  11   2.000000e+00  -1.390221e-01  -8.166774e-02
  12   2.000000e+00  -1.404887e-01  -4.476939e-02
  13   2.000000e+00  -1.799675e-01   4.308089e-04
  14   2.000000e+00  -1.635651e-01   3.696460e-02
  15   2.000000e+00  -1.797273e-01   6.050027e-02

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.685893e-01  -3.564225e-01
   1   2.000000e+00  -1.158516e-01  -3.337212e-01
   2   2.000000e+00  -8.950217e-02  -3.332941e-01
   3   2.000000e+00  -1.186736e-01  -3.314311e-01
   4   2.000000e+00  -1.941826e-01  -2.324229e-01
   5   2.000000e+00  -1.374682e-01  -2.320015e-01
   6   2.000000e+00  -1.422113e-01  -2.314489e-01
   7   2.000000e+00  -1.690438e-01  -2.041624e-01
   8   2.000000e+00  -2.194696e-01  -7.633079e-02
   9   2.000000e+00  -1.186860e-01  -7.404010e-02
  10   2.000000e+00  -1.284732e-01  -6.175933e-02
  11   2.000000e+00  -2.174831e-01  -4.776837e-02
  12   2.000000e+00  -2.127614e-01  -4.345481e-02
  13   2.000000e+00  -1.796336e-01  -2.739590e-02
  14   2.000000e+00  -1.500640e-01   1.419727e-02
  15   2.000000e+00  -1.556156e-01   5.374750e-02

|grad| = 2.217725e-01     |Ygrad| = 2.217725e-01
alpha =  5.9e-01
Computing U, V, C, n, d, and energies
dderiv =  2.6783206e-02  curvature =  6.6515787e-03
stepsize = -3.5710687e+00    gamma = -4.0265938e+00
stepsize updated to  -4.026594e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  1.6e-02
------------------------------------------------------
Iteration 9   Sat Jun 17 21:29:26 2000

KE     =   1.1661516e+01
Eloc   =  -8.5713926e+00
Enl    =  -8.4617002e-01
EH     =   2.2691160e+00
Exc    =  -9.3724546e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.161543827901e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.944628e-01  -3.705027e-01
   1   2.000000e+00  -2.079169e-01  -3.379860e-01
   2   2.000000e+00  -1.426572e-01  -3.376058e-01
   3   2.000000e+00  -1.489364e-01  -3.147630e-01
   4   2.000000e+00  -1.539430e-01  -2.304936e-01
   5   2.000000e+00  -1.682144e-01  -2.032839e-01
   6   2.000000e+00  -2.240548e-01  -2.031922e-01
   7   2.000000e+00  -1.751388e-01  -1.603627e-01
   8   2.000000e+00  -1.696324e-01  -1.321800e-01
   9   2.000000e+00  -2.066551e-01  -1.100018e-01
  10   2.000000e+00  -1.307131e-01  -1.098140e-01
  11   2.000000e+00  -1.985379e-01  -7.495717e-02
  12   2.000000e+00  -1.934934e-01  -6.179651e-02
  13   2.000000e+00  -1.723014e-01  -6.113763e-02
  14   2.000000e+00  -1.351183e-01  -6.027556e-02
  15   2.000000e+00  -1.697517e-01  -2.317515e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.958797e-01  -3.873173e-01
   1   2.000000e+00  -1.784860e-01  -3.520867e-01
   2   2.000000e+00  -1.791936e-01  -2.962214e-01
   3   2.000000e+00  -1.622416e-01  -2.958962e-01
   4   2.000000e+00  -1.949184e-01  -2.424887e-01
   5   2.000000e+00  -1.712642e-01  -2.422789e-01
   6   2.000000e+00  -1.726478e-01  -1.738087e-01
   7   2.000000e+00  -1.834688e-01  -1.338324e-01
   8   2.000000e+00  -1.398023e-01  -1.335303e-01
   9   2.000000e+00  -1.428927e-01  -1.120828e-01
  10   2.000000e+00  -1.255822e-01  -9.654696e-02
  11   2.000000e+00  -1.962481e-01  -9.632406e-02
  12   2.000000e+00  -1.654360e-01  -8.696037e-02
  13   2.000000e+00  -1.892718e-01  -7.032446e-02
  14   2.000000e+00  -1.860226e-01  -3.905343e-02
  15   2.000000e+00  -1.994576e-01  -2.406045e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.156589e-01  -4.061943e-01
   1   2.000000e+00  -1.459161e-01  -3.015776e-01
   2   2.000000e+00  -1.425097e-01  -3.012418e-01
   3   2.000000e+00  -1.949000e-01  -3.009727e-01
   4   2.000000e+00  -1.682342e-01  -2.390535e-01
   5   2.000000e+00  -1.270745e-01  -2.387713e-01
   6   2.000000e+00  -1.577512e-01  -2.376103e-01
   7   2.000000e+00  -1.330951e-01  -1.121619e-01
   8   2.000000e+00  -1.050526e-01  -1.068171e-01
   9   2.000000e+00  -2.396396e-01  -1.001158e-01
  10   2.000000e+00  -1.415913e-01  -8.587659e-02
  11   2.000000e+00  -1.413496e-01  -8.403452e-02
  12   2.000000e+00  -1.418552e-01  -4.811361e-02
  13   2.000000e+00  -1.818030e-01  -7.188442e-03
  14   2.000000e+00  -1.651829e-01   3.178999e-02
  15   2.000000e+00  -1.791097e-01   5.721603e-02

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.689032e-01  -3.552358e-01
   1   2.000000e+00  -1.195418e-01  -3.319700e-01
   2   2.000000e+00  -9.393856e-02  -3.317827e-01
   3   2.000000e+00  -1.212303e-01  -3.306439e-01
   4   2.000000e+00  -1.943917e-01  -2.312446e-01
   5   2.000000e+00  -1.377416e-01  -2.310052e-01
   6   2.000000e+00  -1.433844e-01  -2.306395e-01
   7   2.000000e+00  -1.722041e-01  -2.034987e-01
   8   2.000000e+00  -2.198590e-01  -7.555381e-02
   9   2.000000e+00  -1.205638e-01  -7.382886e-02
  10   2.000000e+00  -1.310648e-01  -6.402526e-02
  11   2.000000e+00  -2.173450e-01  -4.849145e-02
  12   2.000000e+00  -2.140524e-01  -4.488871e-02
  13   2.000000e+00  -1.805452e-01  -3.015992e-02
  14   2.000000e+00  -1.538552e-01  -2.516070e-03
  15   2.000000e+00  -1.563401e-01   4.052306e-02

|grad| = 1.809331e-01     |Ygrad| = 1.809331e-01
alpha =  6.5e-01
Computing U, V, C, n, d, and energies
dderiv =  1.7275751e-02  curvature =  4.5461066e-03
stepsize = -4.0265938e+00    gamma = -3.8001200e+00
stepsize updated to  -3.800120e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  1.1e-02
------------------------------------------------------
Iteration 10   Sat Jun 17 21:30:07 2000

KE     =   1.1651897e+01
Eloc   =  -8.5783710e+00
Enl    =  -8.5795237e-01
EH     =   2.2648073e+00
Exc    =  -9.3725411e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.164821271839e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.947662e-01  -3.710098e-01
   1   2.000000e+00  -2.079802e-01  -3.384816e-01
   2   2.000000e+00  -1.430116e-01  -3.378942e-01
   3   2.000000e+00  -1.490716e-01  -3.151845e-01
   4   2.000000e+00  -1.543804e-01  -2.305796e-01
   5   2.000000e+00  -1.684600e-01  -2.034739e-01
   6   2.000000e+00  -2.242298e-01  -2.033919e-01
   7   2.000000e+00  -1.753397e-01  -1.606212e-01
   8   2.000000e+00  -1.697055e-01  -1.324117e-01
   9   2.000000e+00  -2.072333e-01  -1.101302e-01
  10   2.000000e+00  -1.309533e-01  -1.099133e-01
  11   2.000000e+00  -1.986792e-01  -7.537525e-02
  12   2.000000e+00  -1.939144e-01  -6.206245e-02
  13   2.000000e+00  -1.723644e-01  -6.119440e-02
  14   2.000000e+00  -1.354828e-01  -6.051131e-02
  15   2.000000e+00  -1.701377e-01  -2.347473e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.963249e-01  -3.880057e-01
   1   2.000000e+00  -1.799272e-01  -3.527313e-01
   2   2.000000e+00  -1.803591e-01  -2.967183e-01
   3   2.000000e+00  -1.627957e-01  -2.961487e-01
   4   2.000000e+00  -1.962541e-01  -2.427345e-01
   5   2.000000e+00  -1.723135e-01  -2.425107e-01
   6   2.000000e+00  -1.733591e-01  -1.741203e-01
   7   2.000000e+00  -1.841428e-01  -1.340519e-01
   8   2.000000e+00  -1.439307e-01  -1.338175e-01
   9   2.000000e+00  -1.441180e-01  -1.123928e-01
  10   2.000000e+00  -1.265331e-01  -9.671055e-02
  11   2.000000e+00  -1.972297e-01  -9.656675e-02
  12   2.000000e+00  -1.660461e-01  -8.746635e-02
  13   2.000000e+00  -1.900166e-01  -7.091890e-02
  14   2.000000e+00  -1.871707e-01  -3.966205e-02
  15   2.000000e+00  -2.004731e-01  -3.643811e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.189995e-01  -4.065992e-01
   1   2.000000e+00  -1.470478e-01  -3.022378e-01
   2   2.000000e+00  -1.451138e-01  -3.020436e-01
   3   2.000000e+00  -1.972135e-01  -3.014950e-01
   4   2.000000e+00  -1.700662e-01  -2.395390e-01
   5   2.000000e+00  -1.305626e-01  -2.390797e-01
   6   2.000000e+00  -1.600266e-01  -2.383528e-01
   7   2.000000e+00  -1.366431e-01  -1.126151e-01
   8   2.000000e+00  -1.061435e-01  -1.096874e-01
   9   2.000000e+00  -2.404169e-01  -1.035575e-01
  10   2.000000e+00  -1.447932e-01  -8.764118e-02
  11   2.000000e+00  -1.442439e-01  -8.623926e-02
  12   2.000000e+00  -1.441532e-01  -5.151489e-02
  13   2.000000e+00  -1.841394e-01  -1.625045e-02
  14   2.000000e+00  -1.673079e-01   2.591672e-02
  15   2.000000e+00  -1.802488e-01   5.381629e-02

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.701181e-01  -3.560501e-01
   1   2.000000e+00  -1.234297e-01  -3.325417e-01
   2   2.000000e+00  -9.903489e-02  -3.324229e-01
   3   2.000000e+00  -1.245027e-01  -3.312120e-01
   4   2.000000e+00  -1.960834e-01  -2.317431e-01
   5   2.000000e+00  -1.399552e-01  -2.314474e-01
   6   2.000000e+00  -1.458345e-01  -2.310039e-01
   7   2.000000e+00  -1.760177e-01  -2.040233e-01
   8   2.000000e+00  -2.212508e-01  -7.618984e-02
   9   2.000000e+00  -1.244312e-01  -7.466898e-02
  10   2.000000e+00  -1.342076e-01  -6.709623e-02
  11   2.000000e+00  -2.190166e-01  -4.978460e-02
  12   2.000000e+00  -2.166294e-01  -4.687485e-02
  13   2.000000e+00  -1.831333e-01  -3.280347e-02
  14   2.000000e+00  -1.581568e-01  -1.805988e-02
  15   2.000000e+00  -1.580948e-01   2.602558e-02

|grad| = 1.593109e-01     |Ygrad| = 1.593109e-01
alpha =  7.2e-01
Computing U, V, C, n, d, and energies
dderiv =  1.2415764e-02  curvature =  3.2838780e-03
stepsize = -3.8001200e+00    gamma = -3.7808239e+00
stepsize updated to  -3.780824e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  1.3e-02
------------------------------------------------------
Iteration 11   Sat Jun 17 21:30:48 2000

KE     =   1.1619380e+01
Eloc   =  -8.5741125e+00
Enl    =  -8.5743077e-01
EH     =   2.2703024e+00
Exc    =  -9.3737665e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.167168039254e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.949471e-01  -3.710449e-01
   1   2.000000e+00  -2.079958e-01  -3.388497e-01
   2   2.000000e+00  -1.430837e-01  -3.379229e-01
   3   2.000000e+00  -1.490573e-01  -3.153145e-01
   4   2.000000e+00  -1.544457e-01  -2.305405e-01
   5   2.000000e+00  -1.684124e-01  -2.033532e-01
   6   2.000000e+00  -2.241326e-01  -2.032708e-01
   7   2.000000e+00  -1.754504e-01  -1.605031e-01
   8   2.000000e+00  -1.698679e-01  -1.323791e-01
   9   2.000000e+00  -2.073338e-01  -1.101016e-01
  10   2.000000e+00  -1.313123e-01  -1.098753e-01
  11   2.000000e+00  -1.985566e-01  -7.563522e-02
  12   2.000000e+00  -1.938816e-01  -6.233708e-02
  13   2.000000e+00  -1.725240e-01  -6.125318e-02
  14   2.000000e+00  -1.355038e-01  -6.083324e-02
  15   2.000000e+00  -1.699785e-01  -2.326933e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.964303e-01  -3.880214e-01
   1   2.000000e+00  -1.802278e-01  -3.526973e-01
   2   2.000000e+00  -1.802479e-01  -2.968222e-01
   3   2.000000e+00  -1.630191e-01  -2.959313e-01
   4   2.000000e+00  -1.968216e-01  -2.427873e-01
   5   2.000000e+00  -1.725129e-01  -2.423486e-01
   6   2.000000e+00  -1.733165e-01  -1.740947e-01
   7   2.000000e+00  -1.841628e-01  -1.340695e-01
   8   2.000000e+00  -1.448510e-01  -1.335875e-01
   9   2.000000e+00  -1.445799e-01  -1.123164e-01
  10   2.000000e+00  -1.267433e-01  -9.676240e-02
  11   2.000000e+00  -1.974222e-01  -9.652727e-02
  12   2.000000e+00  -1.662404e-01  -8.746673e-02
  13   2.000000e+00  -1.901169e-01  -7.135611e-02
  14   2.000000e+00  -1.874317e-01  -4.071655e-02
  15   2.000000e+00  -2.008728e-01  -3.949186e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.214023e-01  -4.063823e-01
   1   2.000000e+00  -1.477609e-01  -3.024433e-01
   2   2.000000e+00  -1.469411e-01  -3.022868e-01
   3   2.000000e+00  -1.987055e-01  -3.012077e-01
   4   2.000000e+00  -1.710569e-01  -2.396456e-01
   5   2.000000e+00  -1.327584e-01  -2.391956e-01
   6   2.000000e+00  -1.614345e-01  -2.381576e-01
   7   2.000000e+00  -1.397164e-01  -1.124538e-01
   8   2.000000e+00  -1.067920e-01  -1.116290e-01
   9   2.000000e+00  -2.409957e-01  -1.055347e-01
  10   2.000000e+00  -1.476277e-01  -8.826568e-02
  11   2.000000e+00  -1.459713e-01  -8.719811e-02
  12   2.000000e+00  -1.465570e-01  -5.349955e-02
  13   2.000000e+00  -1.857409e-01  -2.567578e-02
  14   2.000000e+00  -1.685711e-01   2.023025e-02
  15   2.000000e+00  -1.810584e-01   5.025519e-02

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.707399e-01  -3.562597e-01
   1   2.000000e+00  -1.262106e-01  -3.326101e-01
   2   2.000000e+00  -1.035184e-01  -3.325072e-01
   3   2.000000e+00  -1.265757e-01  -3.309651e-01
   4   2.000000e+00  -1.971186e-01  -2.318411e-01
   5   2.000000e+00  -1.416027e-01  -2.316663e-01
   6   2.000000e+00  -1.475014e-01  -2.313103e-01
   7   2.000000e+00  -1.790191e-01  -2.041689e-01
   8   2.000000e+00  -2.222636e-01  -7.629575e-02
   9   2.000000e+00  -1.278646e-01  -7.484658e-02
  10   2.000000e+00  -1.362288e-01  -6.926962e-02
  11   2.000000e+00  -2.204026e-01  -4.993286e-02
  12   2.000000e+00  -2.184694e-01  -4.771780e-02
  13   2.000000e+00  -1.849213e-01  -3.426475e-02
  14   2.000000e+00  -1.612254e-01  -3.018031e-02
  15   2.000000e+00  -1.593454e-01   1.082853e-02

|grad| = 1.260077e-01     |Ygrad| = 1.260077e-01
alpha =  6.4e-01
Computing U, V, C, n, d, and energies
dderiv =  8.0191608e-03  curvature =  1.9149076e-03
stepsize = -3.7808239e+00    gamma = -4.1877533e+00
stepsize updated to  -4.187753e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  9.8e-03
------------------------------------------------------
Iteration 12   Sat Jun 17 21:31:29 2000

KE     =   1.1619612e+01
Eloc   =  -8.6065403e+00
Enl    =  -8.4686434e-01
EH     =   2.2804894e+00
Exc    =  -9.3791425e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.168849788367e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.946900e-01  -3.708043e-01
   1   2.000000e+00  -2.078810e-01  -3.385271e-01
   2   2.000000e+00  -1.429966e-01  -3.379355e-01
   3   2.000000e+00  -1.489813e-01  -3.149731e-01
   4   2.000000e+00  -1.545073e-01  -2.303637e-01
   5   2.000000e+00  -1.683629e-01  -2.031364e-01
   6   2.000000e+00  -2.240485e-01  -2.029783e-01
   7   2.000000e+00  -1.754844e-01  -1.603396e-01
   8   2.000000e+00  -1.698038e-01  -1.323070e-01
   9   2.000000e+00  -2.071476e-01  -1.100540e-01
  10   2.000000e+00  -1.312389e-01  -1.098886e-01
  11   2.000000e+00  -1.985449e-01  -7.558191e-02
  12   2.000000e+00  -1.936593e-01  -6.238014e-02
  13   2.000000e+00  -1.724281e-01  -6.153455e-02
  14   2.000000e+00  -1.352552e-01  -6.091463e-02
  15   2.000000e+00  -1.699417e-01  -2.325256e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.963131e-01  -3.877606e-01
   1   2.000000e+00  -1.799129e-01  -3.524863e-01
   2   2.000000e+00  -1.802300e-01  -2.965179e-01
   3   2.000000e+00  -1.628983e-01  -2.958862e-01
   4   2.000000e+00  -1.966762e-01  -2.424991e-01
   5   2.000000e+00  -1.724385e-01  -2.421175e-01
   6   2.000000e+00  -1.732599e-01  -1.738233e-01
   7   2.000000e+00  -1.839653e-01  -1.339278e-01
   8   2.000000e+00  -1.445371e-01  -1.335195e-01
   9   2.000000e+00  -1.444258e-01  -1.121994e-01
  10   2.000000e+00  -1.265135e-01  -9.663391e-02
  11   2.000000e+00  -1.972634e-01  -9.637075e-02
  12   2.000000e+00  -1.661784e-01  -8.731035e-02
  13   2.000000e+00  -1.899303e-01  -7.154261e-02
  14   2.000000e+00  -1.871691e-01  -4.027206e-02
  15   2.000000e+00  -2.006262e-01  -3.947049e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.229820e-01  -4.061573e-01
   1   2.000000e+00  -1.482945e-01  -3.020544e-01
   2   2.000000e+00  -1.478924e-01  -3.018670e-01
   3   2.000000e+00  -1.995546e-01  -3.012071e-01
   4   2.000000e+00  -1.714449e-01  -2.393105e-01
   5   2.000000e+00  -1.338631e-01  -2.390639e-01
   6   2.000000e+00  -1.624325e-01  -2.382932e-01
   7   2.000000e+00  -1.423279e-01  -1.123761e-01
   8   2.000000e+00  -1.077577e-01  -1.121726e-01
   9   2.000000e+00  -2.418020e-01  -1.067542e-01
  10   2.000000e+00  -1.508800e-01  -8.810454e-02
  11   2.000000e+00  -1.468753e-01  -8.754791e-02
  12   2.000000e+00  -1.500168e-01  -5.483315e-02
  13   2.000000e+00  -1.873364e-01  -3.578926e-02
  14   2.000000e+00  -1.694320e-01   1.483493e-02
  15   2.000000e+00  -1.816081e-01   4.619607e-02

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.712882e-01  -3.559774e-01
   1   2.000000e+00  -1.279655e-01  -3.321268e-01
   2   2.000000e+00  -1.070099e-01  -3.320307e-01
   3   2.000000e+00  -1.278791e-01  -3.310716e-01
   4   2.000000e+00  -1.977042e-01  -2.318053e-01
   5   2.000000e+00  -1.425447e-01  -2.317275e-01
   6   2.000000e+00  -1.489052e-01  -2.314187e-01
   7   2.000000e+00  -1.815857e-01  -2.041262e-01
   8   2.000000e+00  -2.233864e-01  -7.596454e-02
   9   2.000000e+00  -1.303130e-01  -7.506951e-02
  10   2.000000e+00  -1.375100e-01  -7.095561e-02
  11   2.000000e+00  -2.215180e-01  -4.969865e-02
  12   2.000000e+00  -2.198738e-01  -4.819765e-02
  13   2.000000e+00  -1.860406e-01  -3.967318e-02
  14   2.000000e+00  -1.633025e-01  -3.344188e-02
  15   2.000000e+00  -1.605531e-01  -4.094438e-03

|grad| = 1.032612e-01     |Ygrad| = 1.032612e-01
alpha =  6.9e-01
Computing U, V, C, n, d, and energies
dderiv =  5.4924788e-03  curvature =  1.2068766e-03
stepsize = -4.1877533e+00    gamma = -4.5509862e+00
stepsize updated to  -4.550986e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  4.4e-03
------------------------------------------------------
Iteration 13   Sat Jun 17 21:32:10 2000

KE     =   1.1607668e+01
Eloc   =  -8.6104519e+00
Enl    =  -8.4755961e-01
EH     =   2.2864127e+00
Exc    =  -9.3810203e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.170100336431e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.946131e-01  -3.707566e-01
   1   2.000000e+00  -2.077377e-01  -3.384580e-01
   2   2.000000e+00  -1.429064e-01  -3.379035e-01
   3   2.000000e+00  -1.489647e-01  -3.149497e-01
   4   2.000000e+00  -1.544203e-01  -2.301260e-01
   5   2.000000e+00  -1.683298e-01  -2.029137e-01
   6   2.000000e+00  -2.239483e-01  -2.028726e-01
   7   2.000000e+00  -1.753576e-01  -1.602000e-01
   8   2.000000e+00  -1.696476e-01  -1.322404e-01
   9   2.000000e+00  -2.071416e-01  -1.099005e-01
  10   2.000000e+00  -1.310791e-01  -1.098576e-01
  11   2.000000e+00  -1.984083e-01  -7.541110e-02
  12   2.000000e+00  -1.935289e-01  -6.224990e-02
  13   2.000000e+00  -1.723797e-01  -6.151065e-02
  14   2.000000e+00  -1.351515e-01  -6.088656e-02
  15   2.000000e+00  -1.698531e-01  -2.323110e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.961816e-01  -3.877254e-01
   1   2.000000e+00  -1.796607e-01  -3.524891e-01
   2   2.000000e+00  -1.801937e-01  -2.963110e-01
   3   2.000000e+00  -1.626922e-01  -2.957350e-01
   4   2.000000e+00  -1.965896e-01  -2.422440e-01
   5   2.000000e+00  -1.723433e-01  -2.419351e-01
   6   2.000000e+00  -1.731896e-01  -1.736974e-01
   7   2.000000e+00  -1.838506e-01  -1.338212e-01
   8   2.000000e+00  -1.442461e-01  -1.335118e-01
   9   2.000000e+00  -1.440668e-01  -1.121136e-01
  10   2.000000e+00  -1.263640e-01  -9.646455e-02
  11   2.000000e+00  -1.971399e-01  -9.635896e-02
  12   2.000000e+00  -1.659577e-01  -8.722258e-02
  13   2.000000e+00  -1.898210e-01  -7.140690e-02
  14   2.000000e+00  -1.870553e-01  -3.976090e-02
  15   2.000000e+00  -2.004739e-01  -3.902859e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.244046e-01  -4.061785e-01
   1   2.000000e+00  -1.490768e-01  -3.018254e-01
   2   2.000000e+00  -1.487606e-01  -3.017217e-01
   3   2.000000e+00  -2.006271e-01  -3.011117e-01
   4   2.000000e+00  -1.718673e-01  -2.391270e-01
   5   2.000000e+00  -1.343415e-01  -2.389534e-01
   6   2.000000e+00  -1.634704e-01  -2.384747e-01
   7   2.000000e+00  -1.444367e-01  -1.123786e-01
   8   2.000000e+00  -1.090718e-01  -1.121835e-01
   9   2.000000e+00  -2.426023e-01  -1.078546e-01
  10   2.000000e+00  -1.544255e-01  -8.787013e-02
  11   2.000000e+00  -1.476133e-01  -8.757787e-02
  12   2.000000e+00  -1.539906e-01  -5.695095e-02
  13   2.000000e+00  -1.887315e-01  -4.541399e-02
  14   2.000000e+00  -1.701131e-01   9.816520e-03
  15   2.000000e+00  -1.824557e-01   4.181693e-02

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.718630e-01  -3.558455e-01
   1   2.000000e+00  -1.292911e-01  -3.319825e-01
   2   2.000000e+00  -1.095125e-01  -3.319400e-01
   3   2.000000e+00  -1.288188e-01  -3.309870e-01
   4   2.000000e+00  -1.987014e-01  -2.317064e-01
   5   2.000000e+00  -1.433892e-01  -2.315834e-01
   6   2.000000e+00  -1.503613e-01  -2.314897e-01
   7   2.000000e+00  -1.834623e-01  -2.040416e-01
   8   2.000000e+00  -2.242738e-01  -7.583734e-02
   9   2.000000e+00  -1.316604e-01  -7.524038e-02
  10   2.000000e+00  -1.384281e-01  -7.268823e-02
  11   2.000000e+00  -2.224523e-01  -4.955297e-02
  12   2.000000e+00  -2.212138e-01  -4.887625e-02
  13   2.000000e+00  -1.871230e-01  -4.444852e-02
  14   2.000000e+00  -1.644344e-01  -3.357886e-02
  15   2.000000e+00  -1.616322e-01  -1.681924e-02

|grad| = 9.700301e-02     |Ygrad| = 9.700301e-02
alpha =  8.4e-01
Computing U, V, C, n, d, and energies
dderiv =  4.6072905e-03  curvature =  1.1478575e-03
stepsize = -4.5509862e+00    gamma = -4.0138175e+00
stepsize updated to  -4.013817e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  2.3e-03
------------------------------------------------------
Iteration 14   Sat Jun 17 21:32:54 2000

KE     =   1.1597735e+01
Eloc   =  -8.5995394e+00
Enl    =  -8.5472795e-01
EH     =   2.2813280e+00
Exc    =  -9.3789843e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.171024117781e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.947896e-01  -3.709549e-01
   1   2.000000e+00  -2.079299e-01  -3.386582e-01
   2   2.000000e+00  -1.430674e-01  -3.380485e-01
   3   2.000000e+00  -1.490918e-01  -3.150897e-01
   4   2.000000e+00  -1.545862e-01  -2.303652e-01
   5   2.000000e+00  -1.684816e-01  -2.031701e-01
   6   2.000000e+00  -2.240415e-01  -2.030457e-01
   7   2.000000e+00  -1.755204e-01  -1.603866e-01
   8   2.000000e+00  -1.698057e-01  -1.323352e-01
   9   2.000000e+00  -2.073426e-01  -1.100169e-01
  10   2.000000e+00  -1.312103e-01  -1.098978e-01
  11   2.000000e+00  -1.985452e-01  -7.556070e-02
  12   2.000000e+00  -1.936947e-01  -6.234075e-02
  13   2.000000e+00  -1.725276e-01  -6.158523e-02
  14   2.000000e+00  -1.353055e-01  -6.102730e-02
  15   2.000000e+00  -1.700245e-01  -2.348162e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.963697e-01  -3.879477e-01
   1   2.000000e+00  -1.798127e-01  -3.526762e-01
   2   2.000000e+00  -1.803014e-01  -2.965199e-01
   3   2.000000e+00  -1.628843e-01  -2.958572e-01
   4   2.000000e+00  -1.967709e-01  -2.425113e-01
   5   2.000000e+00  -1.724920e-01  -2.421346e-01
   6   2.000000e+00  -1.733904e-01  -1.739171e-01
   7   2.000000e+00  -1.840214e-01  -1.339422e-01
   8   2.000000e+00  -1.444025e-01  -1.335805e-01
   9   2.000000e+00  -1.442649e-01  -1.122777e-01
  10   2.000000e+00  -1.265555e-01  -9.661728e-02
  11   2.000000e+00  -1.973816e-01  -9.645801e-02
  12   2.000000e+00  -1.660203e-01  -8.738669e-02
  13   2.000000e+00  -1.899921e-01  -7.148165e-02
  14   2.000000e+00  -1.872558e-01  -4.001675e-02
  15   2.000000e+00  -2.007064e-01  -3.929697e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.258175e-01  -4.063724e-01
   1   2.000000e+00  -1.501689e-01  -3.020660e-01
   2   2.000000e+00  -1.496329e-01  -3.020160e-01
   3   2.000000e+00  -2.019232e-01  -3.012054e-01
   4   2.000000e+00  -1.726687e-01  -2.393592e-01
   5   2.000000e+00  -1.348389e-01  -2.392365e-01
   6   2.000000e+00  -1.647002e-01  -2.386317e-01
   7   2.000000e+00  -1.459566e-01  -1.124507e-01
   8   2.000000e+00  -1.107185e-01  -1.123676e-01
   9   2.000000e+00  -2.435155e-01  -1.091915e-01
  10   2.000000e+00  -1.580997e-01  -8.799306e-02
  11   2.000000e+00  -1.484071e-01  -8.767314e-02
  12   2.000000e+00  -1.580013e-01  -6.294076e-02
  13   2.000000e+00  -1.902912e-01  -5.056782e-02
  14   2.000000e+00  -1.707178e-01   5.427356e-03
  15   2.000000e+00  -1.836111e-01   3.757512e-02

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.727220e-01  -3.561152e-01
   1   2.000000e+00  -1.301496e-01  -3.322898e-01
   2   2.000000e+00  -1.110105e-01  -3.322378e-01
   3   2.000000e+00  -1.294762e-01  -3.311246e-01
   4   2.000000e+00  -1.998729e-01  -2.317687e-01
   5   2.000000e+00  -1.443145e-01  -2.316937e-01
   6   2.000000e+00  -1.516724e-01  -2.316195e-01
   7   2.000000e+00  -1.847592e-01  -2.041985e-01
   8   2.000000e+00  -2.251234e-01  -7.608513e-02
   9   2.000000e+00  -1.323029e-01  -7.556573e-02
  10   2.000000e+00  -1.392090e-01  -7.430840e-02
  11   2.000000e+00  -2.233418e-01  -4.975186e-02
  12   2.000000e+00  -2.226039e-01  -4.941826e-02
  13   2.000000e+00  -1.880757e-01  -4.710392e-02
  14   2.000000e+00  -1.651538e-01  -3.379551e-02
  15   2.000000e+00  -1.626007e-01  -2.531176e-02

|grad| = 8.465768e-02     |Ygrad| = 8.465768e-02
alpha =  7.8e-01
Computing U, V, C, n, d, and energies
dderiv =  3.6025560e-03  curvature =  8.2201549e-04
stepsize = -4.0138175e+00    gamma = -4.3825889e+00
stepsize updated to  -4.382589e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  6.0e-03
------------------------------------------------------
Iteration 15   Sat Jun 17 21:33:36 2000

KE     =   1.1605553e+01
Eloc   =  -8.6212374e+00
Enl    =  -8.5799462e-01
EH     =   2.2956850e+00
Exc    =  -9.3840959e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.171814208252e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.942592e-01  -3.705360e-01
   1   2.000000e+00  -2.075458e-01  -3.380742e-01
   2   2.000000e+00  -1.426882e-01  -3.377923e-01
   3   2.000000e+00  -1.486963e-01  -3.146475e-01
   4   2.000000e+00  -1.543696e-01  -2.299972e-01
   5   2.000000e+00  -1.680598e-01  -2.027442e-01
   6   2.000000e+00  -2.238188e-01  -2.026885e-01
   7   2.000000e+00  -1.752788e-01  -1.599874e-01
   8   2.000000e+00  -1.694283e-01  -1.320603e-01
   9   2.000000e+00  -2.068781e-01  -1.096865e-01
  10   2.000000e+00  -1.307658e-01  -1.096109e-01
  11   2.000000e+00  -1.982509e-01  -7.523307e-02
  12   2.000000e+00  -1.932723e-01  -6.175445e-02
  13   2.000000e+00  -1.721322e-01  -6.142353e-02
  14   2.000000e+00  -1.348129e-01  -6.061527e-02
  15   2.000000e+00  -1.696257e-01  -2.303148e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.960285e-01  -3.875532e-01
   1   2.000000e+00  -1.794009e-01  -3.522588e-01
   2   2.000000e+00  -1.801612e-01  -2.958954e-01
   3   2.000000e+00  -1.625479e-01  -2.956056e-01
   4   2.000000e+00  -1.963791e-01  -2.419908e-01
   5   2.000000e+00  -1.722257e-01  -2.418156e-01
   6   2.000000e+00  -1.730656e-01  -1.734439e-01
   7   2.000000e+00  -1.836727e-01  -1.335708e-01
   8   2.000000e+00  -1.441852e-01  -1.333915e-01
   9   2.000000e+00  -1.440123e-01  -1.118168e-01
  10   2.000000e+00  -1.261454e-01  -9.625205e-02
  11   2.000000e+00  -1.970045e-01  -9.613472e-02
  12   2.000000e+00  -1.656800e-01  -8.705417e-02
  13   2.000000e+00  -1.895653e-01  -7.116325e-02
  14   2.000000e+00  -1.868992e-01  -4.002909e-02
  15   2.000000e+00  -2.002159e-01  -3.921374e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.265199e-01  -4.059584e-01
   1   2.000000e+00  -1.505983e-01  -3.015377e-01
   2   2.000000e+00  -1.497648e-01  -3.015035e-01
   3   2.000000e+00  -2.025467e-01  -3.011452e-01
   4   2.000000e+00  -1.729960e-01  -2.388225e-01
   5   2.000000e+00  -1.348302e-01  -2.386705e-01
   6   2.000000e+00  -1.654779e-01  -2.383924e-01
   7   2.000000e+00  -1.465775e-01  -1.123112e-01
   8   2.000000e+00  -1.122947e-01  -1.119163e-01
   9   2.000000e+00  -2.438028e-01  -1.103413e-01
  10   2.000000e+00  -1.612184e-01  -8.759476e-02
  11   2.000000e+00  -1.485255e-01  -8.737980e-02
  12   2.000000e+00  -1.613323e-01  -7.127184e-02
  13   2.000000e+00  -1.914584e-01  -5.163165e-02
  14   2.000000e+00  -1.705434e-01   2.128903e-03
  15   2.000000e+00  -1.843026e-01   3.355875e-02

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729459e-01  -3.557965e-01
   1   2.000000e+00  -1.300796e-01  -3.316866e-01
   2   2.000000e+00  -1.109341e-01  -3.316578e-01
   3   2.000000e+00  -1.293247e-01  -3.311458e-01
   4   2.000000e+00  -2.001282e-01  -2.314105e-01
   5   2.000000e+00  -1.443018e-01  -2.313846e-01
   6   2.000000e+00  -1.520192e-01  -2.312585e-01
   7   2.000000e+00  -1.851118e-01  -2.038908e-01
   8   2.000000e+00  -2.252797e-01  -7.560922e-02
   9   2.000000e+00  -1.318884e-01  -7.533147e-02
  10   2.000000e+00  -1.391156e-01  -7.488284e-02
  11   2.000000e+00  -2.233706e-01  -4.946923e-02
  12   2.000000e+00  -2.231731e-01  -4.915469e-02
  13   2.000000e+00  -1.881110e-01  -4.773651e-02
  14   2.000000e+00  -1.651906e-01  -3.338948e-02
  15   2.000000e+00  -1.628091e-01  -2.997869e-02

|grad| = 7.581926e-02     |Ygrad| = 7.581926e-02
alpha =  8.1e-01
Computing U, V, C, n, d, and energies
dderiv =  2.9300671e-03  curvature =  6.8140765e-04
stepsize = -4.3825889e+00    gamma = -4.3000208e+00
stepsize updated to  -4.300021e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  7.0e-03
------------------------------------------------------
Iteration 16   Sat Jun 17 21:34:13 2000

KE     =   1.1608744e+01
Eloc   =  -8.6360377e+00
Enl    =  -8.5391380e-01
EH     =   2.2995366e+00
Exc    =  -9.3867160e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.172443997763e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.942504e-01  -3.705166e-01
   1   2.000000e+00  -2.074878e-01  -3.381403e-01
   2   2.000000e+00  -1.426886e-01  -3.376410e-01
   3   2.000000e+00  -1.486979e-01  -3.146218e-01
   4   2.000000e+00  -1.542526e-01  -2.299317e-01
   5   2.000000e+00  -1.680172e-01  -2.026617e-01
   6   2.000000e+00  -2.236458e-01  -2.026190e-01
   7   2.000000e+00  -1.751730e-01  -1.598925e-01
   8   2.000000e+00  -1.694120e-01  -1.320042e-01
   9   2.000000e+00  -2.069277e-01  -1.096467e-01
  10   2.000000e+00  -1.308084e-01  -1.096026e-01
  11   2.000000e+00  -1.981069e-01  -7.520103e-02
  12   2.000000e+00  -1.932416e-01  -6.190680e-02
  13   2.000000e+00  -1.721377e-01  -6.129163e-02
  14   2.000000e+00  -1.348218e-01  -6.058265e-02
  15   2.000000e+00  -1.695498e-01  -2.295905e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.959838e-01  -3.874951e-01
   1   2.000000e+00  -1.793980e-01  -3.522230e-01
   2   2.000000e+00  -1.799712e-01  -2.959578e-01
   3   2.000000e+00  -1.624836e-01  -2.954339e-01
   4   2.000000e+00  -1.965902e-01  -2.419851e-01
   5   2.000000e+00  -1.721593e-01  -2.417328e-01
   6   2.000000e+00  -1.729736e-01  -1.733659e-01
   7   2.000000e+00  -1.836216e-01  -1.335460e-01
   8   2.000000e+00  -1.442504e-01  -1.333089e-01
   9   2.000000e+00  -1.439712e-01  -1.117594e-01
  10   2.000000e+00  -1.260955e-01  -9.616157e-02
  11   2.000000e+00  -1.970232e-01  -9.610868e-02
  12   2.000000e+00  -1.656770e-01  -8.698456e-02
  13   2.000000e+00  -1.895258e-01  -7.123065e-02
  14   2.000000e+00  -1.868620e-01  -4.033823e-02
  15   2.000000e+00  -2.002941e-01  -3.924907e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.274946e-01  -4.058644e-01
   1   2.000000e+00  -1.512739e-01  -3.015927e-01
   2   2.000000e+00  -1.503380e-01  -3.015320e-01
   3   2.000000e+00  -2.034997e-01  -3.008862e-01
   4   2.000000e+00  -1.737596e-01  -2.388024e-01
   5   2.000000e+00  -1.351081e-01  -2.386463e-01
   6   2.000000e+00  -1.664012e-01  -2.381811e-01
   7   2.000000e+00  -1.470431e-01  -1.123106e-01
   8   2.000000e+00  -1.139462e-01  -1.120369e-01
   9   2.000000e+00  -2.439401e-01  -1.112840e-01
  10   2.000000e+00  -1.633187e-01  -8.760034e-02
  11   2.000000e+00  -1.489258e-01  -8.735291e-02
  12   2.000000e+00  -1.634976e-01  -7.803029e-02
  13   2.000000e+00  -1.922361e-01  -5.212441e-02
  14   2.000000e+00  -1.706055e-01  -5.257093e-04
  15   2.000000e+00  -1.856566e-01   2.972576e-02

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.730254e-01  -3.557042e-01
   1   2.000000e+00  -1.302566e-01  -3.316972e-01
   2   2.000000e+00  -1.107688e-01  -3.316610e-01
   3   2.000000e+00  -1.292230e-01  -3.308099e-01
   4   2.000000e+00  -2.005417e-01  -2.314479e-01
   5   2.000000e+00  -1.446648e-01  -2.313348e-01
   6   2.000000e+00  -1.522145e-01  -2.312226e-01
   7   2.000000e+00  -1.850195e-01  -2.038639e-01
   8   2.000000e+00  -2.252271e-01  -7.562547e-02
   9   2.000000e+00  -1.318094e-01  -7.534260e-02
  10   2.000000e+00  -1.391811e-01  -7.472729e-02
  11   2.000000e+00  -2.234714e-01  -4.945789e-02
  12   2.000000e+00  -2.236446e-01  -4.930153e-02
  13   2.000000e+00  -1.883600e-01  -4.780545e-02
  14   2.000000e+00  -1.652107e-01  -3.338148e-02
  15   2.000000e+00  -1.628929e-01  -3.212842e-02

|grad| = 6.110906e-02     |Ygrad| = 6.110906e-02
alpha =  6.6e-01
Computing U, V, C, n, d, and energies
dderiv =  1.9493915e-03  curvature =  4.8303989e-04
stepsize = -4.3000208e+00    gamma = -4.0356739e+00
stepsize updated to  -4.035674e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  4.4e-03
------------------------------------------------------
Iteration 17   Sat Jun 17 21:34:51 2000

KE     =   1.1591897e+01
Eloc   =  -8.6239937e+00
Enl    =  -8.5240751e-01
EH     =   2.2978372e+00
Exc    =  -9.3856513e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.172837090577e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.942281e-01  -3.705851e-01
   1   2.000000e+00  -2.075348e-01  -3.380031e-01
   2   2.000000e+00  -1.427225e-01  -3.378891e-01
   3   2.000000e+00  -1.487856e-01  -3.146806e-01
   4   2.000000e+00  -1.544867e-01  -2.300024e-01
   5   2.000000e+00  -1.680675e-01  -2.027373e-01
   6   2.000000e+00  -2.238886e-01  -2.026568e-01
   7   2.000000e+00  -1.753562e-01  -1.599536e-01
   8   2.000000e+00  -1.694175e-01  -1.320606e-01
   9   2.000000e+00  -2.069155e-01  -1.097113e-01
  10   2.000000e+00  -1.307708e-01  -1.096501e-01
  11   2.000000e+00  -1.982916e-01  -7.526521e-02
  12   2.000000e+00  -1.932800e-01  -6.179675e-02
  13   2.000000e+00  -1.721756e-01  -6.162506e-02
  14   2.000000e+00  -1.348119e-01  -6.068977e-02
  15   2.000000e+00  -1.696352e-01  -2.306123e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.960580e-01  -3.875911e-01
   1   2.000000e+00  -1.794024e-01  -3.523189e-01
   2   2.000000e+00  -1.803727e-01  -2.958239e-01
   3   2.000000e+00  -1.625492e-01  -2.957005e-01
   4   2.000000e+00  -1.965641e-01  -2.419443e-01
   5   2.000000e+00  -1.723475e-01  -2.419291e-01
   6   2.000000e+00  -1.730923e-01  -1.734507e-01
   7   2.000000e+00  -1.837348e-01  -1.334974e-01
   8   2.000000e+00  -1.443752e-01  -1.334636e-01
   9   2.000000e+00  -1.439735e-01  -1.118642e-01
  10   2.000000e+00  -1.261284e-01  -9.622548e-02
  11   2.000000e+00  -1.971074e-01  -9.618340e-02
  12   2.000000e+00  -1.657322e-01  -8.706814e-02
  13   2.000000e+00  -1.896226e-01  -7.132961e-02
  14   2.000000e+00  -1.870077e-01  -4.052623e-02
  15   2.000000e+00  -2.002139e-01  -3.936563e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.282188e-01  -4.059588e-01
   1   2.000000e+00  -1.517574e-01  -3.014756e-01
   2   2.000000e+00  -1.506665e-01  -3.014216e-01
   3   2.000000e+00  -2.040217e-01  -3.013138e-01
   4   2.000000e+00  -1.743865e-01  -2.387344e-01
   5   2.000000e+00  -1.355450e-01  -2.387001e-01
   6   2.000000e+00  -1.672080e-01  -2.385084e-01
   7   2.000000e+00  -1.475950e-01  -1.123956e-01
   8   2.000000e+00  -1.154776e-01  -1.123022e-01
   9   2.000000e+00  -2.442353e-01  -1.117746e-01
  10   2.000000e+00  -1.646906e-01  -8.764331e-02
  11   2.000000e+00  -1.491751e-01  -8.756927e-02
  12   2.000000e+00  -1.648748e-01  -8.224325e-02
  13   2.000000e+00  -1.929913e-01  -5.257360e-02
  14   2.000000e+00  -1.708171e-01  -2.226324e-03
  15   2.000000e+00  -1.866966e-01   2.648358e-02

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.732281e-01  -3.557476e-01
   1   2.000000e+00  -1.302794e-01  -3.315415e-01
   2   2.000000e+00  -1.106611e-01  -3.315196e-01
   3   2.000000e+00  -1.293097e-01  -3.313128e-01
   4   2.000000e+00  -2.005331e-01  -2.315497e-01
   5   2.000000e+00  -1.447559e-01  -2.314265e-01
   6   2.000000e+00  -1.523732e-01  -2.313422e-01
   7   2.000000e+00  -1.852375e-01  -2.039442e-01
   8   2.000000e+00  -2.253811e-01  -7.551705e-02
   9   2.000000e+00  -1.319684e-01  -7.529190e-02
  10   2.000000e+00  -1.393308e-01  -7.497594e-02
  11   2.000000e+00  -2.235627e-01  -4.964719e-02
  12   2.000000e+00  -2.240071e-01  -4.952559e-02
  13   2.000000e+00  -1.884781e-01  -4.784488e-02
  14   2.000000e+00  -1.654853e-01  -3.364252e-02
  15   2.000000e+00  -1.631407e-01  -3.290319e-02

|grad| = 5.302143e-02     |Ygrad| = 5.302143e-02
alpha =  7.2e-01
Computing U, V, C, n, d, and energies
dderiv =  1.3902713e-03  curvature =  3.5933206e-04
stepsize = -4.0356739e+00    gamma = -3.8690434e+00
stepsize updated to  -3.869043e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  3.2e-03
------------------------------------------------------
Iteration 18   Sat Jun 17 21:35:30 2000

KE     =   1.1596342e+01
Eloc   =  -8.6281346e+00
Enl    =  -8.5399064e-01
EH     =   2.2964343e+00
Exc    =  -9.3856584e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.173105960076e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.943185e-01  -3.706585e-01
   1   2.000000e+00  -2.076109e-01  -3.381042e-01
   2   2.000000e+00  -1.427825e-01  -3.379119e-01
   3   2.000000e+00  -1.488403e-01  -3.147537e-01
   4   2.000000e+00  -1.545205e-01  -2.300542e-01
   5   2.000000e+00  -1.681395e-01  -2.027528e-01
   6   2.000000e+00  -2.239058e-01  -2.027424e-01
   7   2.000000e+00  -1.753958e-01  -1.600221e-01
   8   2.000000e+00  -1.694855e-01  -1.321026e-01
   9   2.000000e+00  -2.070108e-01  -1.097340e-01
  10   2.000000e+00  -1.308441e-01  -1.097017e-01
  11   2.000000e+00  -1.983168e-01  -7.532337e-02
  12   2.000000e+00  -1.933299e-01  -6.190141e-02
  13   2.000000e+00  -1.722468e-01  -6.164944e-02
  14   2.000000e+00  -1.348742e-01  -6.076977e-02
  15   2.000000e+00  -1.697105e-01  -2.315041e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.961308e-01  -3.876808e-01
   1   2.000000e+00  -1.794465e-01  -3.523852e-01
   2   2.000000e+00  -1.803568e-01  -2.959377e-01
   3   2.000000e+00  -1.626160e-01  -2.957416e-01
   4   2.000000e+00  -1.966606e-01  -2.420303e-01
   5   2.000000e+00  -1.724008e-01  -2.419418e-01
   6   2.000000e+00  -1.731549e-01  -1.735127e-01
   7   2.000000e+00  -1.837665e-01  -1.335529e-01
   8   2.000000e+00  -1.444478e-01  -1.334642e-01
   9   2.000000e+00  -1.440464e-01  -1.119368e-01
  10   2.000000e+00  -1.261942e-01  -9.624968e-02
  11   2.000000e+00  -1.971975e-01  -9.624414e-02
  12   2.000000e+00  -1.657551e-01  -8.712212e-02
  13   2.000000e+00  -1.896764e-01  -7.136593e-02
  14   2.000000e+00  -1.870675e-01  -4.060598e-02
  15   2.000000e+00  -2.003212e-01  -3.946718e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.289507e-01  -4.060439e-01
   1   2.000000e+00  -1.522520e-01  -3.015687e-01
   2   2.000000e+00  -1.510688e-01  -3.015467e-01
   3   2.000000e+00  -2.044959e-01  -3.013132e-01
   4   2.000000e+00  -1.749616e-01  -2.388544e-01
   5   2.000000e+00  -1.359931e-01  -2.388077e-01
   6   2.000000e+00  -1.678148e-01  -2.386284e-01
   7   2.000000e+00  -1.480838e-01  -1.124602e-01
   8   2.000000e+00  -1.166624e-01  -1.124065e-01
   9   2.000000e+00  -2.443865e-01  -1.120931e-01
  10   2.000000e+00  -1.653673e-01  -8.777645e-02
  11   2.000000e+00  -1.494207e-01  -8.764179e-02
  12   2.000000e+00  -1.654888e-01  -8.484652e-02
  13   2.000000e+00  -1.933309e-01  -5.295770e-02
  14   2.000000e+00  -1.710279e-01  -3.363564e-03
  15   2.000000e+00  -1.876309e-01   2.337251e-02

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.733338e-01  -3.558532e-01
   1   2.000000e+00  -1.303621e-01  -3.316698e-01
   2   2.000000e+00  -1.108151e-01  -3.316592e-01
   3   2.000000e+00  -1.293913e-01  -3.313313e-01
   4   2.000000e+00  -2.006168e-01  -2.315822e-01
   5   2.000000e+00  -1.449809e-01  -2.315081e-01
   6   2.000000e+00  -1.524726e-01  -2.314733e-01
   7   2.000000e+00  -1.853518e-01  -2.040130e-01
   8   2.000000e+00  -2.253790e-01  -7.562310e-02
   9   2.000000e+00  -1.322847e-01  -7.538184e-02
  10   2.000000e+00  -1.394809e-01  -7.498315e-02
  11   2.000000e+00  -2.236709e-01  -4.973643e-02
  12   2.000000e+00  -2.242054e-01  -4.959825e-02
  13   2.000000e+00  -1.886065e-01  -4.829865e-02
  14   2.000000e+00  -1.655740e-01  -3.381735e-02
  15   2.000000e+00  -1.632401e-01  -3.323702e-02

|grad| = 4.413532e-02     |Ygrad| = 4.413532e-02
alpha =  7.2e-01
Computing U, V, C, n, d, and energies
dderiv =  1.0027840e-03  curvature =  2.4207961e-04
stepsize = -3.8690434e+00    gamma = -4.1423727e+00
stepsize updated to  -4.142373e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  3.3e-03
------------------------------------------------------
Iteration 19   Sat Jun 17 21:36:15 2000

KE     =   1.1603300e+01
Eloc   =  -8.6434576e+00
Enl    =  -8.5534762e-01
EH     =   2.3079103e+00
Exc    =  -9.3894894e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.173313734049e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.939533e-01  -3.703459e-01
   1   2.000000e+00  -2.072862e-01  -3.377174e-01
   2   2.000000e+00  -1.424995e-01  -3.376473e-01
   3   2.000000e+00  -1.485381e-01  -3.144067e-01
   4   2.000000e+00  -1.542530e-01  -2.297194e-01
   5   2.000000e+00  -1.678092e-01  -2.024477e-01
   6   2.000000e+00  -2.236547e-01  -2.023840e-01
   7   2.000000e+00  -1.751248e-01  -1.596947e-01
   8   2.000000e+00  -1.691708e-01  -1.318741e-01
   9   2.000000e+00  -2.066802e-01  -1.094894e-01
  10   2.000000e+00  -1.305052e-01  -1.094274e-01
  11   2.000000e+00  -1.980408e-01  -7.502962e-02
  12   2.000000e+00  -1.929932e-01  -6.151345e-02
  13   2.000000e+00  -1.719408e-01  -6.141724e-02
  14   2.000000e+00  -1.345302e-01  -6.044182e-02
  15   2.000000e+00  -1.693784e-01  -2.280220e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.958361e-01  -3.873671e-01
   1   2.000000e+00  -1.790931e-01  -3.520534e-01
   2   2.000000e+00  -1.801433e-01  -2.955197e-01
   3   2.000000e+00  -1.623007e-01  -2.954483e-01
   4   2.000000e+00  -1.963205e-01  -2.416283e-01
   5   2.000000e+00  -1.721023e-01  -2.416237e-01
   6   2.000000e+00  -1.728624e-01  -1.731375e-01
   7   2.000000e+00  -1.834820e-01  -1.333013e-01
   8   2.000000e+00  -1.441354e-01  -1.332932e-01
   9   2.000000e+00  -1.437529e-01  -1.115602e-01
  10   2.000000e+00  -1.258660e-01  -9.599507e-02
  11   2.000000e+00  -1.968387e-01  -9.595014e-02
  12   2.000000e+00  -1.654448e-01  -8.683976e-02
  13   2.000000e+00  -1.893499e-01  -7.105129e-02
  14   2.000000e+00  -1.867587e-01  -4.028165e-02
  15   2.000000e+00  -1.999186e-01  -3.915475e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.292472e-01  -4.057406e-01
   1   2.000000e+00  -1.522825e-01  -3.011703e-01
   2   2.000000e+00  -1.510326e-01  -3.011612e-01
   3   2.000000e+00  -2.044722e-01  -3.010878e-01
   4   2.000000e+00  -1.749685e-01  -2.384421e-01
   5   2.000000e+00  -1.360776e-01  -2.384302e-01
   6   2.000000e+00  -1.679984e-01  -2.383862e-01
   7   2.000000e+00  -1.483490e-01  -1.122207e-01
   8   2.000000e+00  -1.174780e-01  -1.121407e-01
   9   2.000000e+00  -2.441625e-01  -1.120323e-01
  10   2.000000e+00  -1.654580e-01  -8.749032e-02
  11   2.000000e+00  -1.492379e-01  -8.742986e-02
  12   2.000000e+00  -1.655617e-01  -8.621438e-02
  13   2.000000e+00  -1.932277e-01  -5.288437e-02
  14   2.000000e+00  -1.708492e-01  -3.776604e-03
  15   2.000000e+00  -1.879120e-01   2.029261e-02

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.730514e-01  -3.555538e-01
   1   2.000000e+00  -1.300675e-01  -3.312740e-01
   2   2.000000e+00  -1.106168e-01  -3.312664e-01
   3   2.000000e+00  -1.291746e-01  -3.311309e-01
   4   2.000000e+00  -2.002386e-01  -2.313478e-01
   5   2.000000e+00  -1.446922e-01  -2.312119e-01
   6   2.000000e+00  -1.521835e-01  -2.312002e-01
   7   2.000000e+00  -1.851856e-01  -2.037400e-01
   8   2.000000e+00  -2.250525e-01  -7.528857e-02
   9   2.000000e+00  -1.321772e-01  -7.516931e-02
  10   2.000000e+00  -1.392238e-01  -7.477547e-02
  11   2.000000e+00  -2.233619e-01  -4.945427e-02
  12   2.000000e+00  -2.239642e-01  -4.927785e-02
  13   2.000000e+00  -1.883118e-01  -4.841946e-02
  14   2.000000e+00  -1.653027e-01  -3.347860e-02
  15   2.000000e+00  -1.630121e-01  -3.302766e-02

|grad| = 3.731534e-02     |Ygrad| = 3.731534e-02
alpha =  7.6e-01
Computing U, V, C, n, d, and energies
dderiv =  7.6161173e-04  curvature =  1.6523249e-04
stepsize = -4.1423727e+00    gamma = -4.6093340e+00
stepsize updated to  -4.609334e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  2.9e-03
------------------------------------------------------
Iteration 20   Sat Jun 17 21:37:01 2000

KE     =   1.1604554e+01
Eloc   =  -8.6472419e+00
Enl    =  -8.5449993e-01
EH     =   2.3085442e+00
Exc    =  -9.3901976e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.173489343737e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.939275e-01  -3.703426e-01
   1   2.000000e+00  -2.072956e-01  -3.377075e-01
   2   2.000000e+00  -1.424752e-01  -3.376515e-01
   3   2.000000e+00  -1.485222e-01  -3.144007e-01
   4   2.000000e+00  -1.542495e-01  -2.297218e-01
   5   2.000000e+00  -1.678103e-01  -2.024242e-01
   6   2.000000e+00  -2.236539e-01  -2.024064e-01
   7   2.000000e+00  -1.751434e-01  -1.596845e-01
   8   2.000000e+00  -1.691710e-01  -1.318550e-01
   9   2.000000e+00  -2.066566e-01  -1.094623e-01
  10   2.000000e+00  -1.304968e-01  -1.094399e-01
  11   2.000000e+00  -1.980454e-01  -7.501952e-02
  12   2.000000e+00  -1.929875e-01  -6.148431e-02
  13   2.000000e+00  -1.719214e-01  -6.142171e-02
  14   2.000000e+00  -1.344980e-01  -6.043051e-02
  15   2.000000e+00  -1.693937e-01  -2.279567e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.958431e-01  -3.873588e-01
   1   2.000000e+00  -1.790700e-01  -3.520590e-01
   2   2.000000e+00  -1.801198e-01  -2.955126e-01
   3   2.000000e+00  -1.622839e-01  -2.954534e-01
   4   2.000000e+00  -1.963126e-01  -2.416300e-01
   5   2.000000e+00  -1.721035e-01  -2.416146e-01
   6   2.000000e+00  -1.728746e-01  -1.731399e-01
   7   2.000000e+00  -1.834885e-01  -1.332878e-01
   8   2.000000e+00  -1.441216e-01  -1.332676e-01
   9   2.000000e+00  -1.437493e-01  -1.115532e-01
  10   2.000000e+00  -1.258632e-01  -9.596631e-02
  11   2.000000e+00  -1.968443e-01  -9.595669e-02
  12   2.000000e+00  -1.654299e-01  -8.683175e-02
  13   2.000000e+00  -1.893331e-01  -7.106418e-02
  14   2.000000e+00  -1.867638e-01  -4.027606e-02
  15   2.000000e+00  -1.999108e-01  -3.914001e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.298500e-01  -4.057185e-01
   1   2.000000e+00  -1.526678e-01  -3.011616e-01
   2   2.000000e+00  -1.512527e-01  -3.011505e-01
   3   2.000000e+00  -2.046342e-01  -3.010861e-01
   4   2.000000e+00  -1.752327e-01  -2.384356e-01
   5   2.000000e+00  -1.365140e-01  -2.384143e-01
   6   2.000000e+00  -1.684166e-01  -2.383690e-01
   7   2.000000e+00  -1.489909e-01  -1.122201e-01
   8   2.000000e+00  -1.184487e-01  -1.121926e-01
   9   2.000000e+00  -2.442399e-01  -1.119915e-01
  10   2.000000e+00  -1.656533e-01  -8.749868e-02
  11   2.000000e+00  -1.493401e-01  -8.746254e-02
  12   2.000000e+00  -1.658037e-01  -8.709688e-02
  13   2.000000e+00  -1.933428e-01  -5.310318e-02
  14   2.000000e+00  -1.709618e-01  -4.348677e-03
  15   2.000000e+00  -1.883752e-01   1.652547e-02

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.731109e-01  -3.555363e-01
   1   2.000000e+00  -1.300502e-01  -3.312453e-01
   2   2.000000e+00  -1.107968e-01  -3.312384e-01
   3   2.000000e+00  -1.292300e-01  -3.311329e-01
   4   2.000000e+00  -2.001857e-01  -2.312839e-01
   5   2.000000e+00  -1.447038e-01  -2.312292e-01
   6   2.000000e+00  -1.522029e-01  -2.312102e-01
   7   2.000000e+00  -1.852655e-01  -2.037397e-01
   8   2.000000e+00  -2.250360e-01  -7.528876e-02
   9   2.000000e+00  -1.323267e-01  -7.521714e-02
  10   2.000000e+00  -1.392665e-01  -7.492579e-02
  11   2.000000e+00  -2.233807e-01  -4.943837e-02
  12   2.000000e+00  -2.239693e-01  -4.928976e-02
  13   2.000000e+00  -1.883191e-01  -4.887100e-02
  14   2.000000e+00  -1.652960e-01  -3.345034e-02
  15   2.000000e+00  -1.630504e-01  -3.309355e-02

|grad| = 3.403449e-02     |Ygrad| = 3.403449e-02
alpha =  8.0e-01
Computing U, V, C, n, d, and energies
dderiv =  6.1253937e-04  curvature =  1.3746521e-04
stepsize = -4.6093340e+00    gamma = -4.4559593e+00
stepsize updated to  -4.455959e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  1.5e-03
------------------------------------------------------
Iteration 21   Sat Jun 17 21:37:41 2000

KE     =   1.1601466e+01
Eloc   =  -8.6469064e+00
Enl    =  -8.5447265e-01
EH     =   2.3104179e+00
Exc    =  -9.3907106e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.173625800522e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.938415e-01  -3.703007e-01
   1   2.000000e+00  -2.072373e-01  -3.376499e-01
   2   2.000000e+00  -1.424143e-01  -3.376070e-01
   3   2.000000e+00  -1.484753e-01  -3.143485e-01
   4   2.000000e+00  -1.542527e-01  -2.296673e-01
   5   2.000000e+00  -1.677491e-01  -2.023893e-01
   6   2.000000e+00  -2.236617e-01  -2.023308e-01
   7   2.000000e+00  -1.751243e-01  -1.596274e-01
   8   2.000000e+00  -1.691051e-01  -1.318169e-01
   9   2.000000e+00  -2.065897e-01  -1.094230e-01
  10   2.000000e+00  -1.304201e-01  -1.093902e-01
  11   2.000000e+00  -1.980257e-01  -7.497866e-02
  12   2.000000e+00  -1.929275e-01  -6.144019e-02
  13   2.000000e+00  -1.718652e-01  -6.137681e-02
  14   2.000000e+00  -1.344340e-01  -6.038004e-02
  15   2.000000e+00  -1.693357e-01  -2.273266e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.957982e-01  -3.873208e-01
   1   2.000000e+00  -1.790085e-01  -3.520164e-01
   2   2.000000e+00  -1.801640e-01  -2.954479e-01
   3   2.000000e+00  -1.622389e-01  -2.953968e-01
   4   2.000000e+00  -1.962282e-01  -2.415872e-01
   5   2.000000e+00  -1.720866e-01  -2.415349e-01
   6   2.000000e+00  -1.728319e-01  -1.730793e-01
   7   2.000000e+00  -1.834528e-01  -1.332600e-01
   8   2.000000e+00  -1.440685e-01  -1.332187e-01
   9   2.000000e+00  -1.436804e-01  -1.115068e-01
  10   2.000000e+00  -1.258002e-01  -9.594415e-02
  11   2.000000e+00  -1.967815e-01  -9.590309e-02
  12   2.000000e+00  -1.653796e-01  -8.678934e-02
  13   2.000000e+00  -1.892974e-01  -7.102902e-02
  14   2.000000e+00  -1.867262e-01  -4.024046e-02
  15   2.000000e+00  -1.998062e-01  -3.907434e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.302846e-01  -4.056737e-01
   1   2.000000e+00  -1.529366e-01  -3.011382e-01
   2   2.000000e+00  -1.513462e-01  -3.010611e-01
   3   2.000000e+00  -2.046429e-01  -3.010423e-01
   4   2.000000e+00  -1.753087e-01  -2.384026e-01
   5   2.000000e+00  -1.368458e-01  -2.383304e-01
   6   2.000000e+00  -1.687197e-01  -2.382864e-01
   7   2.000000e+00  -1.496731e-01  -1.122049e-01
   8   2.000000e+00  -1.192097e-01  -1.121411e-01
   9   2.000000e+00  -2.442707e-01  -1.119345e-01
  10   2.000000e+00  -1.656884e-01  -8.747071e-02
  11   2.000000e+00  -1.493815e-01  -8.742291e-02
  12   2.000000e+00  -1.660461e-01  -8.723569e-02
  13   2.000000e+00  -1.934141e-01  -5.318669e-02
  14   2.000000e+00  -1.710288e-01  -4.667538e-03
  15   2.000000e+00  -1.885826e-01   1.281922e-02

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.731175e-01  -3.554778e-01
   1   2.000000e+00  -1.299863e-01  -3.311986e-01
   2   2.000000e+00  -1.108356e-01  -3.311225e-01
   3   2.000000e+00  -1.292405e-01  -3.311157e-01
   4   2.000000e+00  -2.000791e-01  -2.312415e-01
   5   2.000000e+00  -1.445951e-01  -2.311728e-01
   6   2.000000e+00  -1.521825e-01  -2.311531e-01
   7   2.000000e+00  -1.852846e-01  -2.036929e-01
   8   2.000000e+00  -2.250187e-01  -7.524636e-02
   9   2.000000e+00  -1.323130e-01  -7.519155e-02
  10   2.000000e+00  -1.392354e-01  -7.502705e-02
  11   2.000000e+00  -2.233338e-01  -4.940559e-02
  12   2.000000e+00  -2.239431e-01  -4.930371e-02
  13   2.000000e+00  -1.882803e-01  -4.899357e-02
  14   2.000000e+00  -1.652744e-01  -3.339352e-02
  15   2.000000e+00  -1.630716e-01  -3.305522e-02

|grad| = 3.222883e-02     |Ygrad| = 3.222883e-02
alpha =  8.7e-01
Computing U, V, C, n, d, and energies
dderiv =  5.3062535e-04  curvature =  1.2267939e-04
stepsize = -4.4559593e+00    gamma = -4.3253016e+00
stepsize updated to  -4.325302e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  8.8e-04
------------------------------------------------------
Iteration 22   Sat Jun 17 21:38:26 2000

KE     =   1.1606881e+01
Eloc   =  -8.6535922e+00
Enl    =  -8.5558597e-01
EH     =   2.3126519e+00
Exc    =  -9.3917071e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.173740549666e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.938052e-01  -3.702407e-01
   1   2.000000e+00  -2.071854e-01  -3.375716e-01
   2   2.000000e+00  -1.423729e-01  -3.375641e-01
   3   2.000000e+00  -1.484281e-01  -3.142829e-01
   4   2.000000e+00  -1.541727e-01  -2.296101e-01
   5   2.000000e+00  -1.676945e-01  -2.023170e-01
   6   2.000000e+00  -2.235684e-01  -2.022753e-01
   7   2.000000e+00  -1.750437e-01  -1.595663e-01
   8   2.000000e+00  -1.690572e-01  -1.317745e-01
   9   2.000000e+00  -2.065519e-01  -1.093772e-01
  10   2.000000e+00  -1.303792e-01  -1.093352e-01
  11   2.000000e+00  -1.979422e-01  -7.492409e-02
  12   2.000000e+00  -1.928613e-01  -6.136646e-02
  13   2.000000e+00  -1.718229e-01  -6.135147e-02
  14   2.000000e+00  -1.343791e-01  -6.032536e-02
  15   2.000000e+00  -1.692825e-01  -2.266486e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.957493e-01  -3.872721e-01
   1   2.000000e+00  -1.789477e-01  -3.519516e-01
   2   2.000000e+00  -1.800509e-01  -2.953594e-01
   3   2.000000e+00  -1.621822e-01  -2.953513e-01
   4   2.000000e+00  -1.962106e-01  -2.415128e-01
   5   2.000000e+00  -1.720216e-01  -2.414904e-01
   6   2.000000e+00  -1.727809e-01  -1.730051e-01
   7   2.000000e+00  -1.833755e-01  -1.332101e-01
   8   2.000000e+00  -1.440166e-01  -1.331864e-01
   9   2.000000e+00  -1.436218e-01  -1.114405e-01
  10   2.000000e+00  -1.257442e-01  -9.589229e-02
  11   2.000000e+00  -1.967432e-01  -9.585309e-02
  12   2.000000e+00  -1.653212e-01  -8.673618e-02
  13   2.000000e+00  -1.892403e-01  -7.096386e-02
  14   2.000000e+00  -1.866699e-01  -4.021456e-02
  15   2.000000e+00  -1.997779e-01  -3.901407e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.306724e-01  -4.056281e-01
   1   2.000000e+00  -1.532195e-01  -3.010307e-01
   2   2.000000e+00  -1.514407e-01  -3.010255e-01
   3   2.000000e+00  -2.046034e-01  -3.010098e-01
   4   2.000000e+00  -1.753590e-01  -2.383076e-01
   5   2.000000e+00  -1.371376e-01  -2.382912e-01
   6   2.000000e+00  -1.689419e-01  -2.382369e-01
   7   2.000000e+00  -1.503953e-01  -1.121483e-01
   8   2.000000e+00  -1.197496e-01  -1.120695e-01
   9   2.000000e+00  -2.442763e-01  -1.119309e-01
  10   2.000000e+00  -1.656088e-01  -8.741185e-02
  11   2.000000e+00  -1.494542e-01  -8.736137e-02
  12   2.000000e+00  -1.662634e-01  -8.700891e-02
  13   2.000000e+00  -1.934399e-01  -5.319585e-02
  14   2.000000e+00  -1.711033e-01  -4.846840e-03
  15   2.000000e+00  -1.887194e-01   9.118487e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.731002e-01  -3.554271e-01
   1   2.000000e+00  -1.299486e-01  -3.311013e-01
   2   2.000000e+00  -1.108417e-01  -3.310933e-01
   3   2.000000e+00  -1.292141e-01  -3.310782e-01
   4   2.000000e+00  -2.000494e-01  -2.311872e-01
   5   2.000000e+00  -1.445207e-01  -2.311257e-01
   6   2.000000e+00  -1.521501e-01  -2.311026e-01
   7   2.000000e+00  -1.852185e-01  -2.036381e-01
   8   2.000000e+00  -2.249504e-01  -7.516842e-02
   9   2.000000e+00  -1.322761e-01  -7.514840e-02
  10   2.000000e+00  -1.391832e-01  -7.508061e-02
  11   2.000000e+00  -2.232877e-01  -4.933641e-02
  12   2.000000e+00  -2.238731e-01  -4.927627e-02
  13   2.000000e+00  -1.882498e-01  -4.900413e-02
  14   2.000000e+00  -1.652263e-01  -3.334231e-02
  15   2.000000e+00  -1.630221e-01  -3.300200e-02

|grad| = 3.009852e-02     |Ygrad| = 3.009852e-02
alpha =  8.9e-01
Computing U, V, C, n, d, and energies
dderiv =  4.7251703e-04  curvature =  1.0664322e-04
stepsize = -4.3253016e+00    gamma = -4.4308212e+00
stepsize updated to  -4.430821e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  7.3e-04
------------------------------------------------------
Iteration 23   Sat Jun 17 21:39:09 2000

KE     =   1.1610095e+01
Eloc   =  -8.6592486e+00
Enl    =  -8.5666974e-01
EH     =   2.3165070e+00
Exc    =  -9.3930837e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.173845234991e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.936589e-01  -3.701390e-01
   1   2.000000e+00  -2.070691e-01  -3.375075e-01
   2   2.000000e+00  -1.422761e-01  -3.374078e-01
   3   2.000000e+00  -1.483253e-01  -3.141641e-01
   4   2.000000e+00  -1.541117e-01  -2.295011e-01
   5   2.000000e+00  -1.675807e-01  -2.022190e-01
   6   2.000000e+00  -2.235139e-01  -2.021470e-01
   7   2.000000e+00  -1.749848e-01  -1.594556e-01
   8   2.000000e+00  -1.689403e-01  -1.316976e-01
   9   2.000000e+00  -2.064257e-01  -1.092971e-01
  10   2.000000e+00  -1.302416e-01  -1.092453e-01
  11   2.000000e+00  -1.978803e-01  -7.482545e-02
  12   2.000000e+00  -1.927457e-01  -6.131589e-02
  13   2.000000e+00  -1.717105e-01  -6.120178e-02
  14   2.000000e+00  -1.342521e-01  -6.022336e-02
  15   2.000000e+00  -1.691764e-01  -2.254556e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.956515e-01  -3.871640e-01
   1   2.000000e+00  -1.788233e-01  -3.518471e-01
   2   2.000000e+00  -1.800336e-01  -2.952901e-01
   3   2.000000e+00  -1.620812e-01  -2.951826e-01
   4   2.000000e+00  -1.960622e-01  -2.414295e-01
   5   2.000000e+00  -1.719395e-01  -2.413423e-01
   6   2.000000e+00  -1.726904e-01  -1.728825e-01
   7   2.000000e+00  -1.832969e-01  -1.331663e-01
   8   2.000000e+00  -1.439271e-01  -1.330888e-01
   9   2.000000e+00  -1.435181e-01  -1.113156e-01
  10   2.000000e+00  -1.256352e-01  -9.581280e-02
  11   2.000000e+00  -1.966185e-01  -9.574932e-02
  12   2.000000e+00  -1.652182e-01  -8.664347e-02
  13   2.000000e+00  -1.891368e-01  -7.085464e-02
  14   2.000000e+00  -1.865794e-01  -4.013117e-02
  15   2.000000e+00  -1.996096e-01  -3.892137e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.309270e-01  -4.055310e-01
   1   2.000000e+00  -1.534096e-01  -3.010127e-01
   2   2.000000e+00  -1.514140e-01  -3.008589e-01
   3   2.000000e+00  -2.044349e-01  -3.008506e-01
   4   2.000000e+00  -1.752805e-01  -2.382576e-01
   5   2.000000e+00  -1.373291e-01  -2.381354e-01
   6   2.000000e+00  -1.690859e-01  -2.381050e-01
   7   2.000000e+00  -1.511453e-01  -1.120857e-01
   8   2.000000e+00  -1.201269e-01  -1.119536e-01
   9   2.000000e+00  -2.442727e-01  -1.118922e-01
  10   2.000000e+00  -1.655053e-01  -8.732285e-02
  11   2.000000e+00  -1.494876e-01  -8.723466e-02
  12   2.000000e+00  -1.665795e-01  -8.660580e-02
  13   2.000000e+00  -1.934931e-01  -5.309903e-02
  14   2.000000e+00  -1.711716e-01  -4.880164e-03
  15   2.000000e+00  -1.886865e-01   5.475883e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.730386e-01  -3.553269e-01
   1   2.000000e+00  -1.298251e-01  -3.310876e-01
   2   2.000000e+00  -1.107000e-01  -3.309319e-01
   3   2.000000e+00  -1.291338e-01  -3.309276e-01
   4   2.000000e+00  -1.999084e-01  -2.311065e-01
   5   2.000000e+00  -1.443443e-01  -2.310333e-01
   6   2.000000e+00  -1.520519e-01  -2.310199e-01
   7   2.000000e+00  -1.851467e-01  -2.035413e-01
   8   2.000000e+00  -2.248767e-01  -7.512769e-02
   9   2.000000e+00  -1.321486e-01  -7.500757e-02
  10   2.000000e+00  -1.390601e-01  -7.495829e-02
  11   2.000000e+00  -2.231765e-01  -4.925778e-02
  12   2.000000e+00  -2.238070e-01  -4.921043e-02
  13   2.000000e+00  -1.881416e-01  -4.881041e-02
  14   2.000000e+00  -1.651709e-01  -3.323472e-02
  15   2.000000e+00  -1.629689e-01  -3.291734e-02

|grad| = 2.722684e-02     |Ygrad| = 2.722684e-02
alpha =  8.4e-01
Computing U, V, C, n, d, and energies
dderiv =  3.9849040e-04  curvature =  8.7722649e-05
stepsize = -4.4308212e+00    gamma = -4.5426170e+00
stepsize updated to  -4.542617e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  5.4e-04
------------------------------------------------------
Iteration 24   Sat Jun 17 21:39:54 2000

KE     =   1.1609369e+01
Eloc   =  -8.6597014e+00
Enl    =  -8.5664521e-01
EH     =   2.3171954e+00
Exc    =  -9.3935230e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.173935746675e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.936595e-01  -3.701309e-01
   1   2.000000e+00  -2.070691e-01  -3.374604e-01
   2   2.000000e+00  -1.422629e-01  -3.374291e-01
   3   2.000000e+00  -1.483091e-01  -3.141524e-01
   4   2.000000e+00  -1.540691e-01  -2.294835e-01
   5   2.000000e+00  -1.675785e-01  -2.021777e-01
   6   2.000000e+00  -2.234615e-01  -2.021533e-01
   7   2.000000e+00  -1.749556e-01  -1.594466e-01
   8   2.000000e+00  -1.689388e-01  -1.316809e-01
   9   2.000000e+00  -2.064257e-01  -1.092691e-01
  10   2.000000e+00  -1.302490e-01  -1.092437e-01
  11   2.000000e+00  -1.978371e-01  -7.480924e-02
  12   2.000000e+00  -1.927326e-01  -6.126375e-02
  13   2.000000e+00  -1.716971e-01  -6.121545e-02
  14   2.000000e+00  -1.342397e-01  -6.020534e-02
  15   2.000000e+00  -1.691709e-01  -2.253480e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.956476e-01  -3.871534e-01
   1   2.000000e+00  -1.788094e-01  -3.518378e-01
   2   2.000000e+00  -1.799456e-01  -2.952413e-01
   3   2.000000e+00  -1.620626e-01  -2.952061e-01
   4   2.000000e+00  -1.960791e-01  -2.413823e-01
   5   2.000000e+00  -1.719111e-01  -2.413546e-01
   6   2.000000e+00  -1.726843e-01  -1.728732e-01
   7   2.000000e+00  -1.832697e-01  -1.331244e-01
   8   2.000000e+00  -1.439154e-01  -1.330922e-01
   9   2.000000e+00  -1.435183e-01  -1.113029e-01
  10   2.000000e+00  -1.256301e-01  -9.578061e-02
  11   2.000000e+00  -1.966259e-01  -9.575394e-02
  12   2.000000e+00  -1.651946e-01  -8.662846e-02
  13   2.000000e+00  -1.891141e-01  -7.084409e-02
  14   2.000000e+00  -1.865581e-01  -4.011390e-02
  15   2.000000e+00  -1.996384e-01  -3.891514e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.312438e-01  -4.055113e-01
   1   2.000000e+00  -1.537126e-01  -3.009280e-01
   2   2.000000e+00  -1.515255e-01  -3.008759e-01
   3   2.000000e+00  -2.043581e-01  -3.008705e-01
   4   2.000000e+00  -1.753313e-01  -2.381898e-01
   5   2.000000e+00  -1.375510e-01  -2.381503e-01
   6   2.000000e+00  -1.692584e-01  -2.381317e-01
   7   2.000000e+00  -1.519168e-01  -1.120452e-01
   8   2.000000e+00  -1.203862e-01  -1.119959e-01
   9   2.000000e+00  -2.443365e-01  -1.118942e-01
  10   2.000000e+00  -1.654450e-01  -8.727076e-02
  11   2.000000e+00  -1.496530e-01  -8.724353e-02
  12   2.000000e+00  -1.669104e-01  -8.643170e-02
  13   2.000000e+00  -1.935699e-01  -5.307321e-02
  14   2.000000e+00  -1.713885e-01  -4.941999e-03
  15   2.000000e+00  -1.887604e-01   2.206561e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.730360e-01  -3.553122e-01
   1   2.000000e+00  -1.298159e-01  -3.309983e-01
   2   2.000000e+00  -1.106809e-01  -3.309534e-01
   3   2.000000e+00  -1.291085e-01  -3.309494e-01
   4   2.000000e+00  -1.999142e-01  -2.310700e-01
   5   2.000000e+00  -1.443468e-01  -2.310335e-01
   6   2.000000e+00  -1.520306e-01  -2.310311e-01
   7   2.000000e+00  -1.851019e-01  -2.035300e-01
   8   2.000000e+00  -2.248261e-01  -7.504028e-02
   9   2.000000e+00  -1.321637e-01  -7.500902e-02
  10   2.000000e+00  -1.390377e-01  -7.494439e-02
  11   2.000000e+00  -2.231729e-01  -4.922427e-02
  12   2.000000e+00  -2.237957e-01  -4.918490e-02
  13   2.000000e+00  -1.881442e-01  -4.880914e-02
  14   2.000000e+00  -1.651601e-01  -3.322773e-02
  15   2.000000e+00  -1.629412e-01  -3.295877e-02

|grad| = 2.498517e-02     |Ygrad| = 2.498517e-02
alpha =  8.4e-01
Computing U, V, C, n, d, and energies
dderiv =  3.3541833e-04  curvature =  7.6445343e-05
stepsize = -4.5426170e+00    gamma = -4.3876882e+00
stepsize updated to  -4.387688e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  9.1e-04
------------------------------------------------------
Iteration 25   Sat Jun 17 21:40:38 2000

KE     =   1.1610535e+01
Eloc   =  -8.6633948e+00
Enl    =  -8.5637591e-01
EH     =   2.3196618e+00
Exc    =  -9.3944668e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.174009327003e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.935821e-01  -3.700670e-01
   1   2.000000e+00  -2.069948e-01  -3.374042e-01
   2   2.000000e+00  -1.421992e-01  -3.373445e-01
   3   2.000000e+00  -1.482449e-01  -3.140794e-01
   4   2.000000e+00  -1.540220e-01  -2.294153e-01
   5   2.000000e+00  -1.675029e-01  -2.021245e-01
   6   2.000000e+00  -2.234055e-01  -2.020695e-01
   7   2.000000e+00  -1.748961e-01  -1.593747e-01
   8   2.000000e+00  -1.688693e-01  -1.316287e-01
   9   2.000000e+00  -2.063564e-01  -1.092167e-01
  10   2.000000e+00  -1.301785e-01  -1.091782e-01
  11   2.000000e+00  -1.977772e-01  -7.474886e-02
  12   2.000000e+00  -1.926625e-01  -6.120939e-02
  13   2.000000e+00  -1.716317e-01  -6.113598e-02
  14   2.000000e+00  -1.341736e-01  -6.013395e-02
  15   2.000000e+00  -1.690938e-01  -2.245961e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.955895e-01  -3.871015e-01
   1   2.000000e+00  -1.787424e-01  -3.517709e-01
   2   2.000000e+00  -1.799071e-01  -2.951828e-01
   3   2.000000e+00  -1.620026e-01  -2.951207e-01
   4   2.000000e+00  -1.960127e-01  -2.413258e-01
   5   2.000000e+00  -1.718478e-01  -2.412682e-01
   6   2.000000e+00  -1.726179e-01  -1.727945e-01
   7   2.000000e+00  -1.832079e-01  -1.330838e-01
   8   2.000000e+00  -1.438419e-01  -1.330324e-01
   9   2.000000e+00  -1.434471e-01  -1.112315e-01
  10   2.000000e+00  -1.255561e-01  -9.573309e-02
  11   2.000000e+00  -1.965515e-01  -9.568670e-02
  12   2.000000e+00  -1.651300e-01  -8.656932e-02
  13   2.000000e+00  -1.890553e-01  -7.078742e-02
  14   2.000000e+00  -1.864913e-01  -4.003070e-02
  15   2.000000e+00  -1.995557e-01  -3.883761e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.314193e-01  -4.054479e-01
   1   2.000000e+00  -1.538786e-01  -3.008855e-01
   2   2.000000e+00  -1.515654e-01  -3.007943e-01
   3   2.000000e+00  -2.042296e-01  -3.007888e-01
   4   2.000000e+00  -1.753068e-01  -2.381461e-01
   5   2.000000e+00  -1.376332e-01  -2.380599e-01
   6   2.000000e+00  -1.693378e-01  -2.380475e-01
   7   2.000000e+00  -1.524890e-01  -1.120149e-01
   8   2.000000e+00  -1.205150e-01  -1.119490e-01
   9   2.000000e+00  -2.443356e-01  -1.118643e-01
  10   2.000000e+00  -1.653595e-01  -8.721281e-02
  11   2.000000e+00  -1.497629e-01  -8.718087e-02
  12   2.000000e+00  -1.671961e-01  -8.643160e-02
  13   2.000000e+00  -1.935887e-01  -5.298012e-02
  14   2.000000e+00  -1.716051e-01  -4.893498e-03
  15   2.000000e+00  -1.887336e-01  -2.589547e-04

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729637e-01  -3.552458e-01
   1   2.000000e+00  -1.297515e-01  -3.309544e-01
   2   2.000000e+00  -1.105908e-01  -3.308655e-01
   3   2.000000e+00  -1.290449e-01  -3.308623e-01
   4   2.000000e+00  -1.998328e-01  -2.310333e-01
   5   2.000000e+00  -1.442900e-01  -2.309616e-01
   6   2.000000e+00  -1.519623e-01  -2.309582e-01
   7   2.000000e+00  -1.850413e-01  -2.034711e-01
   8   2.000000e+00  -2.247426e-01  -7.499544e-02
   9   2.000000e+00  -1.321216e-01  -7.492551e-02
  10   2.000000e+00  -1.389645e-01  -7.483651e-02
  11   2.000000e+00  -2.231081e-01  -4.916280e-02
  12   2.000000e+00  -2.237610e-01  -4.912494e-02
  13   2.000000e+00  -1.880953e-01  -4.875351e-02
  14   2.000000e+00  -1.651014e-01  -3.316239e-02
  15   2.000000e+00  -1.628917e-01  -3.295027e-02

|grad| = 2.383446e-02     |Ygrad| = 2.383446e-02
alpha =  8.8e-01
Computing U, V, C, n, d, and energies
dderiv =  2.9597398e-04  curvature =  6.9165529e-05
stepsize = -4.3876882e+00    gamma = -4.2792123e+00
stepsize updated to  -4.279212e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  1.7e-03
------------------------------------------------------
Iteration 26   Sat Jun 17 21:41:18 2000

KE     =   1.1612531e+01
Eloc   =  -8.6670397e+00
Enl    =  -8.5632898e-01
EH     =   2.3212499e+00
Exc    =  -9.3950856e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.174072647889e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.935575e-01  -3.700279e-01
   1   2.000000e+00  -2.069697e-01  -3.373378e-01
   2   2.000000e+00  -1.421623e-01  -3.373245e-01
   3   2.000000e+00  -1.481968e-01  -3.140336e-01
   4   2.000000e+00  -1.539485e-01  -2.293706e-01
   5   2.000000e+00  -1.674770e-01  -2.020547e-01
   6   2.000000e+00  -2.233284e-01  -2.020496e-01
   7   2.000000e+00  -1.748437e-01  -1.593281e-01
   8   2.000000e+00  -1.688469e-01  -1.315979e-01
   9   2.000000e+00  -2.063265e-01  -1.091648e-01
  10   2.000000e+00  -1.301563e-01  -1.091607e-01
  11   2.000000e+00  -1.977171e-01  -7.471106e-02
  12   2.000000e+00  -1.926176e-01  -6.114239e-02
  13   2.000000e+00  -1.715883e-01  -6.112903e-02
  14   2.000000e+00  -1.341265e-01  -6.009285e-02
  15   2.000000e+00  -1.690729e-01  -2.241034e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.955575e-01  -3.870652e-01
   1   2.000000e+00  -1.786957e-01  -3.517283e-01
   2   2.000000e+00  -1.797821e-01  -2.951127e-01
   3   2.000000e+00  -1.619646e-01  -2.951003e-01
   4   2.000000e+00  -1.959932e-01  -2.412507e-01
   5   2.000000e+00  -1.717943e-01  -2.412402e-01
   6   2.000000e+00  -1.725909e-01  -1.727421e-01
   7   2.000000e+00  -1.831530e-01  -1.330321e-01
   8   2.000000e+00  -1.437949e-01  -1.330291e-01
   9   2.000000e+00  -1.434229e-01  -1.111811e-01
  10   2.000000e+00  -1.255297e-01  -9.567434e-02
  11   2.000000e+00  -1.965190e-01  -9.567227e-02
  12   2.000000e+00  -1.650907e-01  -8.653200e-02
  13   2.000000e+00  -1.890061e-01  -7.074775e-02
  14   2.000000e+00  -1.864439e-01  -3.998289e-02
  15   2.000000e+00  -1.995395e-01  -3.878683e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.315890e-01  -4.054110e-01
   1   2.000000e+00  -1.540399e-01  -3.007894e-01
   2   2.000000e+00  -1.516460e-01  -3.007829e-01
   3   2.000000e+00  -2.041391e-01  -3.007677e-01
   4   2.000000e+00  -1.753502e-01  -2.380463e-01
   5   2.000000e+00  -1.376982e-01  -2.380366e-01
   6   2.000000e+00  -1.693975e-01  -2.380190e-01
   7   2.000000e+00  -1.529221e-01  -1.119538e-01
   8   2.000000e+00  -1.205624e-01  -1.119306e-01
   9   2.000000e+00  -2.443352e-01  -1.118875e-01
  10   2.000000e+00  -1.653092e-01  -8.717343e-02
  11   2.000000e+00  -1.498966e-01  -8.714660e-02
  12   2.000000e+00  -1.674032e-01  -8.662510e-02
  13   2.000000e+00  -1.935724e-01  -5.292213e-02
  14   2.000000e+00  -1.718719e-01  -4.844341e-03
  15   2.000000e+00  -1.887340e-01  -2.130596e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729347e-01  -3.552031e-01
   1   2.000000e+00  -1.297095e-01  -3.308586e-01
   2   2.000000e+00  -1.105868e-01  -3.308543e-01
   3   2.000000e+00  -1.289877e-01  -3.308328e-01
   4   2.000000e+00  -1.997953e-01  -2.309475e-01
   5   2.000000e+00  -1.443058e-01  -2.309450e-01
   6   2.000000e+00  -1.519164e-01  -2.309387e-01
   7   2.000000e+00  -1.849864e-01  -2.034340e-01
   8   2.000000e+00  -2.246663e-01  -7.493582e-02
   9   2.000000e+00  -1.321411e-01  -7.490012e-02
  10   2.000000e+00  -1.389308e-01  -7.479982e-02
  11   2.000000e+00  -2.230899e-01  -4.909064e-02
  12   2.000000e+00  -2.237291e-01  -4.906036e-02
  13   2.000000e+00  -1.880584e-01  -4.882735e-02
  14   2.000000e+00  -1.650355e-01  -3.312488e-02
  15   2.000000e+00  -1.628371e-01  -3.295759e-02

|grad| = 2.099776e-02     |Ygrad| = 2.099776e-02
alpha =  8.1e-01
Computing U, V, C, n, d, and energies
dderiv =  2.3968249e-04  curvature =  5.5013504e-05
stepsize = -4.2792123e+00    gamma = -4.3567937e+00
stepsize updated to  -4.356794e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  2.6e-03
------------------------------------------------------
Iteration 27   Sat Jun 17 21:41:56 2000

KE     =   1.1612295e+01
Eloc   =  -8.6672615e+00
Enl    =  -8.5659300e-01
EH     =   2.3216097e+00
Exc    =  -9.3952462e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.174124864854e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.935228e-01  -3.700197e-01
   1   2.000000e+00  -2.069551e-01  -3.373498e-01
   2   2.000000e+00  -1.421514e-01  -3.372965e-01
   3   2.000000e+00  -1.481856e-01  -3.140257e-01
   4   2.000000e+00  -1.539713e-01  -2.293642e-01
   5   2.000000e+00  -1.674614e-01  -2.020511e-01
   6   2.000000e+00  -2.233592e-01  -2.020345e-01
   7   2.000000e+00  -1.748622e-01  -1.593198e-01
   8   2.000000e+00  -1.688302e-01  -1.315923e-01
   9   2.000000e+00  -2.063068e-01  -1.091613e-01
  10   2.000000e+00  -1.301264e-01  -1.091546e-01
  11   2.000000e+00  -1.977368e-01  -7.470398e-02
  12   2.000000e+00  -1.926087e-01  -6.116290e-02
  13   2.000000e+00  -1.715737e-01  -6.110108e-02
  14   2.000000e+00  -1.341117e-01  -6.008817e-02
  15   2.000000e+00  -1.690627e-01  -2.240055e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.955498e-01  -3.870551e-01
   1   2.000000e+00  -1.786821e-01  -3.517210e-01
   2   2.000000e+00  -1.798381e-01  -2.951250e-01
   3   2.000000e+00  -1.619583e-01  -2.950697e-01
   4   2.000000e+00  -1.959532e-01  -2.412528e-01
   5   2.000000e+00  -1.718017e-01  -2.412201e-01
   6   2.000000e+00  -1.725821e-01  -1.727349e-01
   7   2.000000e+00  -1.831618e-01  -1.330390e-01
   8   2.000000e+00  -1.437919e-01  -1.330101e-01
   9   2.000000e+00  -1.434065e-01  -1.111722e-01
  10   2.000000e+00  -1.255206e-01  -9.567368e-02
  11   2.000000e+00  -1.964960e-01  -9.566070e-02
  12   2.000000e+00  -1.650819e-01  -8.652526e-02
  13   2.000000e+00  -1.890046e-01  -7.073699e-02
  14   2.000000e+00  -1.864470e-01  -3.999075e-02
  15   2.000000e+00  -1.994929e-01  -3.878112e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.317050e-01  -4.054060e-01
   1   2.000000e+00  -1.541359e-01  -3.008250e-01
   2   2.000000e+00  -1.517028e-01  -3.007490e-01
   3   2.000000e+00  -2.040864e-01  -3.007429e-01
   4   2.000000e+00  -1.753898e-01  -2.380647e-01
   5   2.000000e+00  -1.377427e-01  -2.380120e-01
   6   2.000000e+00  -1.694679e-01  -2.379941e-01
   7   2.000000e+00  -1.532218e-01  -1.119665e-01
   8   2.000000e+00  -1.206537e-01  -1.119204e-01
   9   2.000000e+00  -2.443664e-01  -1.118902e-01
  10   2.000000e+00  -1.653183e-01  -8.717124e-02
  11   2.000000e+00  -1.500235e-01  -8.715821e-02
  12   2.000000e+00  -1.676445e-01  -8.686934e-02
  13   2.000000e+00  -1.935899e-01  -5.291697e-02
  14   2.000000e+00  -1.721541e-01  -4.825014e-03
  15   2.000000e+00  -1.887215e-01  -3.412646e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729465e-01  -3.551959e-01
   1   2.000000e+00  -1.296856e-01  -3.309008e-01
   2   2.000000e+00  -1.105855e-01  -3.308135e-01
   3   2.000000e+00  -1.289893e-01  -3.308117e-01
   4   2.000000e+00  -1.997579e-01  -2.309434e-01
   5   2.000000e+00  -1.443042e-01  -2.309404e-01
   6   2.000000e+00  -1.519156e-01  -2.309290e-01
   7   2.000000e+00  -1.850064e-01  -2.034283e-01
   8   2.000000e+00  -2.246745e-01  -7.495906e-02
   9   2.000000e+00  -1.321551e-01  -7.489743e-02
  10   2.000000e+00  -1.389307e-01  -7.479384e-02
  11   2.000000e+00  -2.230930e-01  -4.909729e-02
  12   2.000000e+00  -2.237699e-01  -4.905915e-02
  13   2.000000e+00  -1.880509e-01  -4.888109e-02
  14   2.000000e+00  -1.650356e-01  -3.312557e-02
  15   2.000000e+00  -1.628629e-01  -3.298735e-02

|grad| = 1.796204e-02     |Ygrad| = 1.796204e-02
alpha =  7.5e-01
Computing U, V, C, n, d, and energies
dderiv =  1.8043661e-04  curvature =  4.3179249e-05
stepsize = -4.3567937e+00    gamma = -4.1787807e+00
stepsize updated to  -4.178781e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  2.2e-03
------------------------------------------------------
Iteration 28   Sat Jun 17 21:42:34 2000

KE     =   1.1612694e+01
Eloc   =  -8.6682089e+00
Enl    =  -8.5684739e-01
EH     =   2.3223502e+00
Exc    =  -9.3955606e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.174162557516e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.935270e-01  -3.700037e-01
   1   2.000000e+00  -2.069438e-01  -3.373248e-01
   2   2.000000e+00  -1.421446e-01  -3.372834e-01
   3   2.000000e+00  -1.481671e-01  -3.140057e-01
   4   2.000000e+00  -1.539157e-01  -2.293462e-01
   5   2.000000e+00  -1.674510e-01  -2.020310e-01
   6   2.000000e+00  -2.232934e-01  -2.020150e-01
   7   2.000000e+00  -1.748187e-01  -1.593019e-01
   8   2.000000e+00  -1.688297e-01  -1.315789e-01
   9   2.000000e+00  -2.063122e-01  -1.091432e-01
  10   2.000000e+00  -1.301356e-01  -1.091405e-01
  11   2.000000e+00  -1.976908e-01  -7.468597e-02
  12   2.000000e+00  -1.925951e-01  -6.113767e-02
  13   2.000000e+00  -1.715615e-01  -6.109031e-02
  14   2.000000e+00  -1.341091e-01  -6.007052e-02
  15   2.000000e+00  -1.690448e-01  -2.238131e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.955424e-01  -3.870436e-01
   1   2.000000e+00  -1.786795e-01  -3.517039e-01
   2   2.000000e+00  -1.797400e-01  -2.951001e-01
   3   2.000000e+00  -1.619421e-01  -2.950550e-01
   4   2.000000e+00  -1.959770e-01  -2.412329e-01
   5   2.000000e+00  -1.717620e-01  -2.412041e-01
   6   2.000000e+00  -1.725642e-01  -1.727135e-01
   7   2.000000e+00  -1.831370e-01  -1.330198e-01
   8   2.000000e+00  -1.437775e-01  -1.329995e-01
   9   2.000000e+00  -1.434006e-01  -1.111547e-01
  10   2.000000e+00  -1.255160e-01  -9.565705e-02
  11   2.000000e+00  -1.964887e-01  -9.564644e-02
  12   2.000000e+00  -1.650632e-01  -8.650859e-02
  13   2.000000e+00  -1.889873e-01  -7.071857e-02
  14   2.000000e+00  -1.864248e-01  -3.999089e-02
  15   2.000000e+00  -1.995164e-01  -3.877009e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.317792e-01  -4.053888e-01
   1   2.000000e+00  -1.541970e-01  -3.007738e-01
   2   2.000000e+00  -1.517886e-01  -3.007701e-01
   3   2.000000e+00  -2.040776e-01  -3.007140e-01
   4   2.000000e+00  -1.754373e-01  -2.380305e-01
   5   2.000000e+00  -1.377445e-01  -2.380197e-01
   6   2.000000e+00  -1.695046e-01  -2.379699e-01
   7   2.000000e+00  -1.533586e-01  -1.119416e-01
   8   2.000000e+00  -1.206717e-01  -1.119343e-01
   9   2.000000e+00  -2.443435e-01  -1.118698e-01
  10   2.000000e+00  -1.652724e-01  -8.716686e-02
  11   2.000000e+00  -1.501150e-01  -8.713909e-02
  12   2.000000e+00  -1.677072e-01  -8.703209e-02
  13   2.000000e+00  -1.935113e-01  -5.291563e-02
  14   2.000000e+00  -1.723453e-01  -4.798946e-03
  15   2.000000e+00  -1.887345e-01  -4.123098e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729278e-01  -3.551811e-01
   1   2.000000e+00  -1.296901e-01  -3.308491e-01
   2   2.000000e+00  -1.106185e-01  -3.308475e-01
   3   2.000000e+00  -1.289714e-01  -3.307774e-01
   4   2.000000e+00  -1.997775e-01  -2.309322e-01
   5   2.000000e+00  -1.443431e-01  -2.309284e-01
   6   2.000000e+00  -1.518996e-01  -2.309147e-01
   7   2.000000e+00  -1.849585e-01  -2.034138e-01
   8   2.000000e+00  -2.246257e-01  -7.493143e-02
   9   2.000000e+00  -1.321774e-01  -7.489770e-02
  10   2.000000e+00  -1.389271e-01  -7.481615e-02
  11   2.000000e+00  -2.230923e-01  -4.906059e-02
  12   2.000000e+00  -2.237610e-01  -4.904246e-02
  13   2.000000e+00  -1.880486e-01  -4.894519e-02
  14   2.000000e+00  -1.649940e-01  -3.310975e-02
  15   2.000000e+00  -1.628316e-01  -3.299686e-02

|grad| = 1.494284e-02     |Ygrad| = 1.494284e-02
alpha =  6.7e-01
Computing U, V, C, n, d, and energies
dderiv =  1.2154676e-04  curvature =  3.1798608e-05
stepsize = -4.1787807e+00    gamma = -3.8223924e+00
stepsize updated to  -3.822392e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  1.2e-03
------------------------------------------------------
Iteration 29   Sat Jun 17 21:43:12 2000

KE     =   1.1613601e+01
Eloc   =  -8.6698079e+00
Enl    =  -8.5689488e-01
EH     =   2.3231311e+00
Exc    =  -9.3958343e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.174185781272e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.934765e-01  -3.699844e-01
   1   2.000000e+00  -2.069184e-01  -3.373106e-01
   2   2.000000e+00  -1.421155e-01  -3.372569e-01
   3   2.000000e+00  -1.481451e-01  -3.139839e-01
   4   2.000000e+00  -1.539376e-01  -2.293250e-01
   5   2.000000e+00  -1.674244e-01  -2.020052e-01
   6   2.000000e+00  -2.233229e-01  -2.019962e-01
   7   2.000000e+00  -1.748298e-01  -1.592810e-01
   8   2.000000e+00  -1.687971e-01  -1.315643e-01
   9   2.000000e+00  -2.062678e-01  -1.091275e-01
  10   2.000000e+00  -1.300874e-01  -1.091228e-01
  11   2.000000e+00  -1.977028e-01  -7.466791e-02
  12   2.000000e+00  -1.925700e-01  -6.112659e-02
  13   2.000000e+00  -1.715313e-01  -6.106187e-02
  14   2.000000e+00  -1.340701e-01  -6.004960e-02
  15   2.000000e+00  -1.690276e-01  -2.236025e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.955233e-01  -3.870300e-01
   1   2.000000e+00  -1.786445e-01  -3.516832e-01
   2   2.000000e+00  -1.797997e-01  -2.950828e-01
   3   2.000000e+00  -1.619237e-01  -2.950262e-01
   4   2.000000e+00  -1.959190e-01  -2.412105e-01
   5   2.000000e+00  -1.717661e-01  -2.411804e-01
   6   2.000000e+00  -1.725515e-01  -1.726887e-01
   7   2.000000e+00  -1.831274e-01  -1.330092e-01
   8   2.000000e+00  -1.437658e-01  -1.329841e-01
   9   2.000000e+00  -1.433796e-01  -1.111322e-01
  10   2.000000e+00  -1.254856e-01  -9.563631e-02
  11   2.000000e+00  -1.964580e-01  -9.563238e-02
  12   2.000000e+00  -1.650439e-01  -8.649169e-02
  13   2.000000e+00  -1.889706e-01  -7.070245e-02
  14   2.000000e+00  -1.864110e-01  -3.997817e-02
  15   2.000000e+00  -1.994503e-01  -3.875185e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.317797e-01  -4.053698e-01
   1   2.000000e+00  -1.541871e-01  -3.007833e-01
   2   2.000000e+00  -1.517612e-01  -3.007058e-01
   3   2.000000e+00  -2.040242e-01  -3.007039e-01
   4   2.000000e+00  -1.754334e-01  -2.380248e-01
   5   2.000000e+00  -1.377396e-01  -2.379721e-01
   6   2.000000e+00  -1.695107e-01  -2.379657e-01
   7   2.000000e+00  -1.533983e-01  -1.119331e-01
   8   2.000000e+00  -1.207073e-01  -1.119113e-01
   9   2.000000e+00  -2.443617e-01  -1.118720e-01
  10   2.000000e+00  -1.652823e-01  -8.714959e-02
  11   2.000000e+00  -1.501381e-01  -8.713996e-02
  12   2.000000e+00  -1.678115e-01  -8.707840e-02
  13   2.000000e+00  -1.935068e-01  -5.291429e-02
  14   2.000000e+00  -1.724378e-01  -4.780780e-03
  15   2.000000e+00  -1.886919e-01  -4.466684e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729379e-01  -3.551631e-01
   1   2.000000e+00  -1.296536e-01  -3.308636e-01
   2   2.000000e+00  -1.106000e-01  -3.307741e-01
   3   2.000000e+00  -1.289723e-01  -3.307730e-01
   4   2.000000e+00  -1.997200e-01  -2.309155e-01
   5   2.000000e+00  -1.442850e-01  -2.309139e-01
   6   2.000000e+00  -1.518888e-01  -2.309014e-01
   7   2.000000e+00  -1.849782e-01  -2.033972e-01
   8   2.000000e+00  -2.246403e-01  -7.493210e-02
   9   2.000000e+00  -1.321560e-01  -7.487004e-02
  10   2.000000e+00  -1.389077e-01  -7.482378e-02
  11   2.000000e+00  -2.230670e-01  -4.906197e-02
  12   2.000000e+00  -2.237659e-01  -4.903130e-02
  13   2.000000e+00  -1.880179e-01  -4.894062e-02
  14   2.000000e+00  -1.650114e-01  -3.308808e-02
  15   2.000000e+00  -1.628504e-01  -3.300262e-02

|grad| = 1.204713e-02     |Ygrad| = 1.204713e-02
alpha =  6.4e-01
Computing U, V, C, n, d, and energies
dderiv =  7.7965153e-05  curvature =  2.1218437e-05
stepsize = -3.8223924e+00    gamma = -3.6744060e+00
stepsize updated to  -3.674406e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  8.1e-04
------------------------------------------------------
Iteration 30   Sat Jun 17 21:43:50 2000

KE     =   1.1613354e+01
Eloc   =  -8.6696693e+00
Enl    =  -8.5694300e-01
EH     =   2.3231146e+00
Exc    =  -9.3958045e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.174200104037e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.935027e-01  -3.699850e-01
   1   2.000000e+00  -2.069275e-01  -3.373044e-01
   2   2.000000e+00  -1.421245e-01  -3.372656e-01
   3   2.000000e+00  -1.481442e-01  -3.139847e-01
   4   2.000000e+00  -1.539019e-01  -2.293258e-01
   5   2.000000e+00  -1.674349e-01  -2.020148e-01
   6   2.000000e+00  -2.232772e-01  -2.019886e-01
   7   2.000000e+00  -1.748067e-01  -1.592819e-01
   8   2.000000e+00  -1.688146e-01  -1.315654e-01
   9   2.000000e+00  -2.062907e-01  -1.091342e-01
  10   2.000000e+00  -1.301162e-01  -1.091184e-01
  11   2.000000e+00  -1.976760e-01  -7.467051e-02
  12   2.000000e+00  -1.925764e-01  -6.111851e-02
  13   2.000000e+00  -1.715376e-01  -6.107595e-02
  14   2.000000e+00  -1.340854e-01  -6.005144e-02
  15   2.000000e+00  -1.690319e-01  -2.236341e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.955304e-01  -3.870328e-01
   1   2.000000e+00  -1.786554e-01  -3.516845e-01
   2   2.000000e+00  -1.797200e-01  -2.950756e-01
   3   2.000000e+00  -1.619272e-01  -2.950345e-01
   4   2.000000e+00  -1.959574e-01  -2.412133e-01
   5   2.000000e+00  -1.717462e-01  -2.411803e-01
   6   2.000000e+00  -1.725504e-01  -1.726906e-01
   7   2.000000e+00  -1.831198e-01  -1.330110e-01
   8   2.000000e+00  -1.437663e-01  -1.329840e-01
   9   2.000000e+00  -1.433903e-01  -1.111327e-01
  10   2.000000e+00  -1.254993e-01  -9.564641e-02
  11   2.000000e+00  -1.964703e-01  -9.562455e-02
  12   2.000000e+00  -1.650447e-01  -8.649352e-02
  13   2.000000e+00  -1.889695e-01  -7.070683e-02
  14   2.000000e+00  -1.864062e-01  -3.998149e-02
  15   2.000000e+00  -1.994931e-01  -3.875435e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.318193e-01  -4.053718e-01
   1   2.000000e+00  -1.542215e-01  -3.007524e-01
   2   2.000000e+00  -1.518220e-01  -3.007517e-01
   3   2.000000e+00  -2.040474e-01  -3.006951e-01
   4   2.000000e+00  -1.754721e-01  -2.380096e-01
   5   2.000000e+00  -1.377449e-01  -2.380071e-01
   6   2.000000e+00  -1.695391e-01  -2.379558e-01
   7   2.000000e+00  -1.534291e-01  -1.119355e-01
   8   2.000000e+00  -1.207169e-01  -1.119271e-01
   9   2.000000e+00  -2.443533e-01  -1.118787e-01
  10   2.000000e+00  -1.652606e-01  -8.716563e-02
  11   2.000000e+00  -1.501817e-01  -8.713062e-02
  12   2.000000e+00  -1.678072e-01  -8.710900e-02
  13   2.000000e+00  -1.934596e-01  -5.293678e-02
  14   2.000000e+00  -1.725016e-01  -4.800380e-03
  15   2.000000e+00  -1.887208e-01  -4.669850e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729326e-01  -3.551651e-01
   1   2.000000e+00  -1.296787e-01  -3.308260e-01
   2   2.000000e+00  -1.106423e-01  -3.308255e-01
   3   2.000000e+00  -1.289742e-01  -3.307623e-01
   4   2.000000e+00  -1.997579e-01  -2.309225e-01
   5   2.000000e+00  -1.443304e-01  -2.309224e-01
   6   2.000000e+00  -1.518880e-01  -2.308941e-01
   7   2.000000e+00  -1.849511e-01  -2.033994e-01
   8   2.000000e+00  -2.246134e-01  -7.491518e-02
   9   2.000000e+00  -1.321851e-01  -7.489848e-02
  10   2.000000e+00  -1.389196e-01  -7.484481e-02
  11   2.000000e+00  -2.230804e-01  -4.905014e-02
  12   2.000000e+00  -2.237624e-01  -4.903757e-02
  13   2.000000e+00  -1.880337e-01  -4.899191e-02
  14   2.000000e+00  -1.649949e-01  -3.309034e-02
  15   2.000000e+00  -1.628320e-01  -3.303074e-02

|grad| = 9.387588e-03     |Ygrad| = 9.387588e-03
alpha =  6.3e-01
Computing U, V, C, n, d, and energies
dderiv =  4.9422301e-05  curvature =  1.2680988e-05
stepsize = -3.6744060e+00    gamma = -3.8973540e+00
stepsize updated to  -3.897354e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  6.9e-04
------------------------------------------------------
Iteration 31   Sat Jun 17 21:44:28 2000

KE     =   1.1612951e+01
Eloc   =  -8.6690232e+00
Enl    =  -8.5706339e-01
EH     =   2.3228070e+00
Exc    =  -9.3957159e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.174209735528e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.934979e-01  -3.699946e-01
   1   2.000000e+00  -2.069305e-01  -3.373032e-01
   2   2.000000e+00  -1.421307e-01  -3.372868e-01
   3   2.000000e+00  -1.481574e-01  -3.139950e-01
   4   2.000000e+00  -1.539361e-01  -2.293355e-01
   5   2.000000e+00  -1.674371e-01  -2.020128e-01
   6   2.000000e+00  -2.233137e-01  -2.020110e-01
   7   2.000000e+00  -1.748301e-01  -1.592919e-01
   8   2.000000e+00  -1.688128e-01  -1.315721e-01
   9   2.000000e+00  -2.062897e-01  -1.091344e-01
  10   2.000000e+00  -1.301095e-01  -1.091332e-01
  11   2.000000e+00  -1.977000e-01  -7.467908e-02
  12   2.000000e+00  -1.925834e-01  -6.111712e-02
  13   2.000000e+00  -1.715459e-01  -6.109742e-02
  14   2.000000e+00  -1.340894e-01  -6.006137e-02
  15   2.000000e+00  -1.690369e-01  -2.237548e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.955361e-01  -3.870426e-01
   1   2.000000e+00  -1.786595e-01  -3.516944e-01
   2   2.000000e+00  -1.797794e-01  -2.950745e-01
   3   2.000000e+00  -1.619356e-01  -2.950573e-01
   4   2.000000e+00  -1.959483e-01  -2.412123e-01
   5   2.000000e+00  -1.717685e-01  -2.412031e-01
   6   2.000000e+00  -1.725576e-01  -1.727019e-01
   7   2.000000e+00  -1.831346e-01  -1.330074e-01
   8   2.000000e+00  -1.437779e-01  -1.329998e-01
   9   2.000000e+00  -1.433902e-01  -1.111437e-01
  10   2.000000e+00  -1.254991e-01  -9.564356e-02
  11   2.000000e+00  -1.964751e-01  -9.564295e-02
  12   2.000000e+00  -1.650523e-01  -8.650135e-02
  13   2.000000e+00  -1.889812e-01  -7.071599e-02
  14   2.000000e+00  -1.864198e-01  -3.999114e-02
  15   2.000000e+00  -1.994805e-01  -3.876396e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.318358e-01  -4.053810e-01
   1   2.000000e+00  -1.542325e-01  -3.007598e-01
   2   2.000000e+00  -1.518217e-01  -3.007366e-01
   3   2.000000e+00  -2.040447e-01  -3.007359e-01
   4   2.000000e+00  -1.754851e-01  -2.380135e-01
   5   2.000000e+00  -1.377614e-01  -2.379969e-01
   6   2.000000e+00  -1.695643e-01  -2.379957e-01
   7   2.000000e+00  -1.534544e-01  -1.119377e-01
   8   2.000000e+00  -1.207644e-01  -1.119277e-01
   9   2.000000e+00  -2.443846e-01  -1.119172e-01
  10   2.000000e+00  -1.652832e-01  -8.715912e-02
  11   2.000000e+00  -1.502025e-01  -8.715246e-02
  12   2.000000e+00  -1.678736e-01  -8.713129e-02
  13   2.000000e+00  -1.934807e-01  -5.296562e-02
  14   2.000000e+00  -1.725453e-01  -4.845391e-03
  15   2.000000e+00  -1.887228e-01  -4.800984e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729526e-01  -3.551748e-01
   1   2.000000e+00  -1.296863e-01  -3.308337e-01
   2   2.000000e+00  -1.106480e-01  -3.308059e-01
   3   2.000000e+00  -1.290007e-01  -3.308055e-01
   4   2.000000e+00  -1.997522e-01  -2.309238e-01
   5   2.000000e+00  -1.443174e-01  -2.309230e-01
   6   2.000000e+00  -1.519060e-01  -2.309192e-01
   7   2.000000e+00  -1.849812e-01  -2.034087e-01
   8   2.000000e+00  -2.246403e-01  -7.491741e-02
   9   2.000000e+00  -1.321926e-01  -7.489903e-02
  10   2.000000e+00  -1.389325e-01  -7.488865e-02
  11   2.000000e+00  -2.230874e-01  -4.907227e-02
  12   2.000000e+00  -2.237838e-01  -4.905912e-02
  13   2.000000e+00  -1.880464e-01  -4.901574e-02
  14   2.000000e+00  -1.650280e-01  -3.310284e-02
  15   2.000000e+00  -1.628602e-01  -3.306583e-02

|grad| = 7.261094e-03     |Ygrad| = 7.261094e-03
alpha =  6.2e-01
Computing U, V, C, n, d, and energies
dderiv =  3.0683644e-05  curvature =  7.5900711e-06
stepsize = -3.8973540e+00    gamma = -4.0426030e+00
stepsize updated to  -4.042603e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  4.7e-04
------------------------------------------------------
Iteration 32   Sat Jun 17 21:45:07 2000

KE     =   1.1613355e+01
Eloc   =  -8.6697728e+00
Enl    =  -8.5712245e-01
EH     =   2.3233366e+00
Exc    =  -9.3959033e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.174215937814e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.934944e-01  -3.699805e-01
   1   2.000000e+00  -2.069220e-01  -3.372880e-01
   2   2.000000e+00  -1.421200e-01  -3.372722e-01
   3   2.000000e+00  -1.481445e-01  -3.139794e-01
   4   2.000000e+00  -1.539064e-01  -2.293205e-01
   5   2.000000e+00  -1.674277e-01  -2.020049e-01
   6   2.000000e+00  -2.232817e-01  -2.019881e-01
   7   2.000000e+00  -1.748065e-01  -1.592763e-01
   8   2.000000e+00  -1.688049e-01  -1.315615e-01
   9   2.000000e+00  -2.062821e-01  -1.091270e-01
  10   2.000000e+00  -1.301052e-01  -1.091173e-01
  11   2.000000e+00  -1.976735e-01  -7.466542e-02
  12   2.000000e+00  -1.925680e-01  -6.110158e-02
  13   2.000000e+00  -1.715334e-01  -6.108483e-02
  14   2.000000e+00  -1.340756e-01  -6.004678e-02
  15   2.000000e+00  -1.690269e-01  -2.235842e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.955245e-01  -3.870305e-01
   1   2.000000e+00  -1.786461e-01  -3.516798e-01
   2   2.000000e+00  -1.797309e-01  -2.950582e-01
   3   2.000000e+00  -1.619204e-01  -2.950417e-01
   4   2.000000e+00  -1.959480e-01  -2.411995e-01
   5   2.000000e+00  -1.717488e-01  -2.411827e-01
   6   2.000000e+00  -1.725483e-01  -1.726844e-01
   7   2.000000e+00  -1.831129e-01  -1.329995e-01
   8   2.000000e+00  -1.437627e-01  -1.329875e-01
   9   2.000000e+00  -1.433819e-01  -1.111275e-01
  10   2.000000e+00  -1.254889e-01  -9.563738e-02
  11   2.000000e+00  -1.964679e-01  -9.562491e-02
  12   2.000000e+00  -1.650386e-01  -8.648864e-02
  13   2.000000e+00  -1.889631e-01  -7.070141e-02
  14   2.000000e+00  -1.864018e-01  -3.997613e-02
  15   2.000000e+00  -1.994835e-01  -3.874858e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.318411e-01  -4.053676e-01
   1   2.000000e+00  -1.542336e-01  -3.007371e-01
   2   2.000000e+00  -1.518233e-01  -3.007365e-01
   3   2.000000e+00  -2.040335e-01  -3.007129e-01
   4   2.000000e+00  -1.754891e-01  -2.379947e-01
   5   2.000000e+00  -1.377553e-01  -2.379933e-01
   6   2.000000e+00  -1.695612e-01  -2.379685e-01
   7   2.000000e+00  -1.534507e-01  -1.119279e-01
   8   2.000000e+00  -1.207547e-01  -1.119266e-01
   9   2.000000e+00  -2.443731e-01  -1.119082e-01
  10   2.000000e+00  -1.652679e-01  -8.715282e-02
  11   2.000000e+00  -1.501996e-01  -8.713650e-02
  12   2.000000e+00  -1.678575e-01  -8.711620e-02
  13   2.000000e+00  -1.934546e-01  -5.296254e-02
  14   2.000000e+00  -1.725450e-01  -4.885988e-03
  15   2.000000e+00  -1.887209e-01  -4.833833e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729418e-01  -3.551605e-01
   1   2.000000e+00  -1.296815e-01  -3.308080e-01
   2   2.000000e+00  -1.106523e-01  -3.308078e-01
   3   2.000000e+00  -1.289892e-01  -3.307837e-01
   4   2.000000e+00  -1.997480e-01  -2.309172e-01
   5   2.000000e+00  -1.443152e-01  -2.309166e-01
   6   2.000000e+00  -1.518932e-01  -2.308949e-01
   7   2.000000e+00  -1.849611e-01  -2.033962e-01
   8   2.000000e+00  -2.246167e-01  -7.490026e-02
   9   2.000000e+00  -1.321935e-01  -7.489698e-02
  10   2.000000e+00  -1.389235e-01  -7.487550e-02
  11   2.000000e+00  -2.230791e-01  -4.905208e-02
  12   2.000000e+00  -2.237633e-01  -4.904606e-02
  13   2.000000e+00  -1.880359e-01  -4.903169e-02
  14   2.000000e+00  -1.650111e-01  -3.308861e-02
  15   2.000000e+00  -1.628379e-01  -3.306743e-02

|grad| = 6.138233e-03     |Ygrad| = 6.138233e-03
alpha =  7.0e-01
Computing U, V, C, n, d, and energies
dderiv =  2.1457570e-05  curvature =  5.3861570e-06
stepsize = -4.0426030e+00    gamma = -3.9838367e+00
stepsize updated to  -3.983837e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  3.1e-04
------------------------------------------------------
Iteration 33   Sat Jun 17 21:45:45 2000

KE     =   1.1613901e+01
Eloc   =  -8.6705023e+00
Enl    =  -8.5703538e-01
EH     =   2.3234755e+00
Exc    =  -9.3959884e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.174220211946e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.934830e-01  -3.699773e-01
   1   2.000000e+00  -2.069143e-01  -3.372858e-01
   2   2.000000e+00  -1.421156e-01  -3.372677e-01
   3   2.000000e+00  -1.481438e-01  -3.139759e-01
   4   2.000000e+00  -1.539178e-01  -2.293172e-01
   5   2.000000e+00  -1.674193e-01  -2.019940e-01
   6   2.000000e+00  -2.232944e-01  -2.019918e-01
   7   2.000000e+00  -1.748111e-01  -1.592731e-01
   8   2.000000e+00  -1.687945e-01  -1.315587e-01
   9   2.000000e+00  -2.062732e-01  -1.091193e-01
  10   2.000000e+00  -1.300925e-01  -1.091188e-01
  11   2.000000e+00  -1.976786e-01  -7.466222e-02
  12   2.000000e+00  -1.925629e-01  -6.110070e-02
  13   2.000000e+00  -1.715297e-01  -6.107900e-02
  14   2.000000e+00  -1.340691e-01  -6.004351e-02
  15   2.000000e+00  -1.690198e-01  -2.235463e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.955189e-01  -3.870282e-01
   1   2.000000e+00  -1.786397e-01  -3.516767e-01
   2   2.000000e+00  -1.797588e-01  -2.950558e-01
   3   2.000000e+00  -1.619170e-01  -2.950371e-01
   4   2.000000e+00  -1.959353e-01  -2.411924e-01
   5   2.000000e+00  -1.717535e-01  -2.411826e-01
   6   2.000000e+00  -1.725439e-01  -1.726809e-01
   7   2.000000e+00  -1.831128e-01  -1.329955e-01
   8   2.000000e+00  -1.437605e-01  -1.329860e-01
   9   2.000000e+00  -1.433734e-01  -1.111240e-01
  10   2.000000e+00  -1.254794e-01  -9.562919e-02
  11   2.000000e+00  -1.964617e-01  -9.562666e-02
  12   2.000000e+00  -1.650350e-01  -8.648563e-02
  13   2.000000e+00  -1.889614e-01  -7.069827e-02
  14   2.000000e+00  -1.864005e-01  -3.997385e-02
  15   2.000000e+00  -1.994667e-01  -3.874563e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.318437e-01  -4.053645e-01
   1   2.000000e+00  -1.542303e-01  -3.007425e-01
   2   2.000000e+00  -1.518117e-01  -3.007168e-01
   3   2.000000e+00  -2.040244e-01  -3.007164e-01
   4   2.000000e+00  -1.754839e-01  -2.379945e-01
   5   2.000000e+00  -1.377576e-01  -2.379769e-01
   6   2.000000e+00  -1.695664e-01  -2.379755e-01
   7   2.000000e+00  -1.534555e-01  -1.119284e-01
   8   2.000000e+00  -1.207739e-01  -1.119178e-01
   9   2.000000e+00  -2.443797e-01  -1.119157e-01
  10   2.000000e+00  -1.652739e-01  -8.714445e-02
  11   2.000000e+00  -1.501956e-01  -8.713771e-02
  12   2.000000e+00  -1.678815e-01  -8.711696e-02
  13   2.000000e+00  -1.934620e-01  -5.296767e-02
  14   2.000000e+00  -1.725513e-01  -4.928728e-03
  15   2.000000e+00  -1.887147e-01  -4.861644e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729429e-01  -3.551576e-01
   1   2.000000e+00  -1.296768e-01  -3.308168e-01
   2   2.000000e+00  -1.106430e-01  -3.307866e-01
   3   2.000000e+00  -1.289946e-01  -3.307864e-01
   4   2.000000e+00  -1.997353e-01  -2.309082e-01
   5   2.000000e+00  -1.442979e-01  -2.309076e-01
   6   2.000000e+00  -1.518945e-01  -2.309041e-01
   7   2.000000e+00  -1.849705e-01  -2.033936e-01
   8   2.000000e+00  -2.246233e-01  -7.490570e-02
   9   2.000000e+00  -1.321889e-01  -7.488154e-02
  10   2.000000e+00  -1.389211e-01  -7.487943e-02
  11   2.000000e+00  -2.230741e-01  -4.905636e-02
  12   2.000000e+00  -2.237667e-01  -4.905283e-02
  13   2.000000e+00  -1.880352e-01  -4.902964e-02
  14   2.000000e+00  -1.650192e-01  -3.308676e-02
  15   2.000000e+00  -1.628452e-01  -3.307601e-02

|grad| = 5.317024e-03     |Ygrad| = 5.317024e-03
alpha =  7.2e-01
Computing U, V, C, n, d, and energies
dderiv =  1.5542346e-05  curvature =  4.1042467e-06
stepsize = -3.9838367e+00    gamma = -3.7868938e+00
stepsize updated to  -3.786894e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  2.1e-04
------------------------------------------------------
Iteration 34   Sat Jun 17 21:46:23 2000

KE     =   1.1613538e+01
Eloc   =  -8.6702682e+00
Enl    =  -8.5697035e-01
EH     =   2.3235097e+00
Exc    =  -9.3959883e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.174223154736e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.934916e-01  -3.699766e-01
   1   2.000000e+00  -2.069166e-01  -3.372841e-01
   2   2.000000e+00  -1.421174e-01  -3.372674e-01
   3   2.000000e+00  -1.481422e-01  -3.139749e-01
   4   2.000000e+00  -1.539025e-01  -2.293163e-01
   5   2.000000e+00  -1.674220e-01  -2.019976e-01
   6   2.000000e+00  -2.232763e-01  -2.019861e-01
   7   2.000000e+00  -1.748008e-01  -1.592723e-01
   8   2.000000e+00  -1.687996e-01  -1.315579e-01
   9   2.000000e+00  -2.062802e-01  -1.091203e-01
  10   2.000000e+00  -1.301017e-01  -1.091159e-01
  11   2.000000e+00  -1.976672e-01  -7.466167e-02
  12   2.000000e+00  -1.925637e-01  -6.109787e-02
  13   2.000000e+00  -1.715308e-01  -6.108048e-02
  14   2.000000e+00  -1.340731e-01  -6.004269e-02
  15   2.000000e+00  -1.690202e-01  -2.235383e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.955202e-01  -3.870277e-01
   1   2.000000e+00  -1.786426e-01  -3.516758e-01
   2   2.000000e+00  -1.797273e-01  -2.950543e-01
   3   2.000000e+00  -1.619166e-01  -2.950367e-01
   4   2.000000e+00  -1.959482e-01  -2.411937e-01
   5   2.000000e+00  -1.717447e-01  -2.411796e-01
   6   2.000000e+00  -1.725427e-01  -1.726800e-01
   7   2.000000e+00  -1.831084e-01  -1.329948e-01
   8   2.000000e+00  -1.437592e-01  -1.329851e-01
   9   2.000000e+00  -1.433765e-01  -1.111230e-01
  10   2.000000e+00  -1.254833e-01  -9.563100e-02
  11   2.000000e+00  -1.964653e-01  -9.562344e-02
  12   2.000000e+00  -1.650341e-01  -8.648492e-02
  13   2.000000e+00  -1.889595e-01  -7.069788e-02
  14   2.000000e+00  -1.863974e-01  -3.997436e-02
  15   2.000000e+00  -1.994813e-01  -3.874501e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.318586e-01  -4.053636e-01
   1   2.000000e+00  -1.542403e-01  -3.007325e-01
   2   2.000000e+00  -1.518272e-01  -3.007321e-01
   3   2.000000e+00  -2.040327e-01  -3.007077e-01
   4   2.000000e+00  -1.754918e-01  -2.379897e-01
   5   2.000000e+00  -1.377596e-01  -2.379888e-01
   6   2.000000e+00  -1.695735e-01  -2.379659e-01
   7   2.000000e+00  -1.534619e-01  -1.119258e-01
   8   2.000000e+00  -1.207726e-01  -1.119245e-01
   9   2.000000e+00  -2.443726e-01  -1.119120e-01
  10   2.000000e+00  -1.652682e-01  -8.714718e-02
  11   2.000000e+00  -1.501994e-01  -8.713454e-02
  12   2.000000e+00  -1.678683e-01  -8.711918e-02
  13   2.000000e+00  -1.934498e-01  -5.297147e-02
  14   2.000000e+00  -1.725546e-01  -4.954462e-03
  15   2.000000e+00  -1.887261e-01  -4.887825e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729386e-01  -3.551567e-01
   1   2.000000e+00  -1.296826e-01  -3.308047e-01
   2   2.000000e+00  -1.106528e-01  -3.308045e-01
   3   2.000000e+00  -1.289911e-01  -3.307774e-01
   4   2.000000e+00  -1.997470e-01  -2.309098e-01
   5   2.000000e+00  -1.443132e-01  -2.309094e-01
   6   2.000000e+00  -1.518916e-01  -2.308979e-01
   7   2.000000e+00  -1.849592e-01  -2.033927e-01
   8   2.000000e+00  -2.246114e-01  -7.489636e-02
   9   2.000000e+00  -1.321980e-01  -7.489452e-02
  10   2.000000e+00  -1.389230e-01  -7.487367e-02
  11   2.000000e+00  -2.230783e-01  -4.905628e-02
  12   2.000000e+00  -2.237636e-01  -4.904557e-02
  13   2.000000e+00  -1.880397e-01  -4.904457e-02
  14   2.000000e+00  -1.650080e-01  -3.308713e-02
  15   2.000000e+00  -1.628352e-01  -3.308200e-02

|grad| = 4.144524e-03     |Ygrad| = 4.144524e-03
alpha =  6.2e-01
Computing U, V, C, n, d, and energies
dderiv =  9.6309696e-06  curvature =  2.4577947e-06
stepsize = -3.7868938e+00    gamma = -3.9185411e+00
stepsize updated to  -3.918541e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  1.5e-04
------------------------------------------------------
Iteration 35   Sat Jun 17 21:47:01 2000

KE     =   1.1613406e+01
Eloc   =  -8.6700039e+00
Enl    =  -8.5700398e-01
EH     =   2.3233441e+00
Exc    =  -9.3959404e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.174225041722e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.934877e-01  -3.699815e-01
   1   2.000000e+00  -2.069191e-01  -3.372879e-01
   2   2.000000e+00  -1.421189e-01  -3.372737e-01
   3   2.000000e+00  -1.481470e-01  -3.139804e-01
   4   2.000000e+00  -1.539207e-01  -2.293214e-01
   5   2.000000e+00  -1.674240e-01  -2.019976e-01
   6   2.000000e+00  -2.232969e-01  -2.019967e-01
   7   2.000000e+00  -1.748147e-01  -1.592774e-01
   8   2.000000e+00  -1.687994e-01  -1.315614e-01
   9   2.000000e+00  -2.062776e-01  -1.091234e-01
  10   2.000000e+00  -1.300974e-01  -1.091207e-01
  11   2.000000e+00  -1.976818e-01  -7.466612e-02
  12   2.000000e+00  -1.925673e-01  -6.110316e-02
  13   2.000000e+00  -1.715331e-01  -6.108496e-02
  14   2.000000e+00  -1.340733e-01  -6.004766e-02
  15   2.000000e+00  -1.690249e-01  -2.235981e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.955235e-01  -3.870326e-01
   1   2.000000e+00  -1.786436e-01  -3.516806e-01
   2   2.000000e+00  -1.797588e-01  -2.950584e-01
   3   2.000000e+00  -1.619211e-01  -2.950435e-01
   4   2.000000e+00  -1.959405e-01  -2.411954e-01
   5   2.000000e+00  -1.717570e-01  -2.411891e-01
   6   2.000000e+00  -1.725480e-01  -1.726858e-01
   7   2.000000e+00  -1.831165e-01  -1.329963e-01
   8   2.000000e+00  -1.437657e-01  -1.329900e-01
   9   2.000000e+00  -1.433787e-01  -1.111285e-01
  10   2.000000e+00  -1.254840e-01  -9.563141e-02
  11   2.000000e+00  -1.964671e-01  -9.563086e-02
  12   2.000000e+00  -1.650383e-01  -8.648906e-02
  13   2.000000e+00  -1.889654e-01  -7.070277e-02
  14   2.000000e+00  -1.864044e-01  -3.998021e-02
  15   2.000000e+00  -1.994725e-01  -3.875033e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.318658e-01  -4.053682e-01
   1   2.000000e+00  -1.542434e-01  -3.007428e-01
   2   2.000000e+00  -1.518201e-01  -3.007230e-01
   3   2.000000e+00  -2.040300e-01  -3.007229e-01
   4   2.000000e+00  -1.754927e-01  -2.379958e-01
   5   2.000000e+00  -1.377682e-01  -2.379832e-01
   6   2.000000e+00  -1.695804e-01  -2.379827e-01
   7   2.000000e+00  -1.534717e-01  -1.119285e-01
   8   2.000000e+00  -1.207889e-01  -1.119228e-01
   9   2.000000e+00  -2.443860e-01  -1.119224e-01
  10   2.000000e+00  -1.652840e-01  -8.714654e-02
  11   2.000000e+00  -1.501999e-01  -8.714321e-02
  12   2.000000e+00  -1.678926e-01  -8.712979e-02
  13   2.000000e+00  -1.934680e-01  -5.297923e-02
  14   2.000000e+00  -1.725624e-01  -4.973100e-03
  15   2.000000e+00  -1.887263e-01  -4.915990e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729497e-01  -3.551618e-01
   1   2.000000e+00  -1.296802e-01  -3.308172e-01
   2   2.000000e+00  -1.106505e-01  -3.307927e-01
   3   2.000000e+00  -1.289994e-01  -3.307927e-01
   4   2.000000e+00  -1.997403e-01  -2.309129e-01
   5   2.000000e+00  -1.443054e-01  -2.309127e-01
   6   2.000000e+00  -1.518982e-01  -2.309050e-01
   7   2.000000e+00  -1.849752e-01  -2.033971e-01
   8   2.000000e+00  -2.246265e-01  -7.490648e-02
   9   2.000000e+00  -1.321994e-01  -7.488717e-02
  10   2.000000e+00  -1.389272e-01  -7.488519e-02
  11   2.000000e+00  -2.230811e-01  -4.905883e-02
  12   2.000000e+00  -2.237746e-01  -4.905840e-02
  13   2.000000e+00  -1.880427e-01  -4.904889e-02
  14   2.000000e+00  -1.650216e-01  -3.309342e-02
  15   2.000000e+00  -1.628493e-01  -3.309091e-02

|grad| = 3.247408e-03     |Ygrad| = 3.247408e-03
alpha =  6.1e-01
Computing U, V, C, n, d, and energies
dderiv =  5.9211568e-06  curvature =  1.4758645e-06
stepsize = -3.9185411e+00    gamma = -4.0119921e+00
stepsize updated to  -4.011992e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  8.5e-05
------------------------------------------------------
Iteration 36   Sat Jun 17 21:47:39 2000

KE     =   1.1613513e+01
Eloc   =  -8.6701859e+00
Enl    =  -8.5706140e-01
EH     =   2.3235099e+00
Exc    =  -9.3959851e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.174226229508e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.934887e-01  -3.699769e-01
   1   2.000000e+00  -2.069156e-01  -3.372786e-01
   2   2.000000e+00  -1.421168e-01  -3.372731e-01
   3   2.000000e+00  -1.481424e-01  -3.139751e-01
   4   2.000000e+00  -1.539080e-01  -2.293164e-01
   5   2.000000e+00  -1.674209e-01  -2.019952e-01
   6   2.000000e+00  -2.232822e-01  -2.019888e-01
   7   2.000000e+00  -1.748044e-01  -1.592723e-01
   8   2.000000e+00  -1.687979e-01  -1.315581e-01
   9   2.000000e+00  -2.062779e-01  -1.091203e-01
  10   2.000000e+00  -1.300985e-01  -1.091166e-01
  11   2.000000e+00  -1.976708e-01  -7.466180e-02
  12   2.000000e+00  -1.925635e-01  -6.109207e-02
  13   2.000000e+00  -1.715300e-01  -6.108704e-02
  14   2.000000e+00  -1.340721e-01  -6.004289e-02
  15   2.000000e+00  -1.690200e-01  -2.235441e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.955199e-01  -3.870285e-01
   1   2.000000e+00  -1.786416e-01  -3.516759e-01
   2   2.000000e+00  -1.797374e-01  -2.950484e-01
   3   2.000000e+00  -1.619171e-01  -2.950427e-01
   4   2.000000e+00  -1.959443e-01  -2.411899e-01
   5   2.000000e+00  -1.717476e-01  -2.411838e-01
   6   2.000000e+00  -1.725429e-01  -1.726801e-01
   7   2.000000e+00  -1.831099e-01  -1.329922e-01
   8   2.000000e+00  -1.437603e-01  -1.329881e-01
   9   2.000000e+00  -1.433759e-01  -1.111231e-01
  10   2.000000e+00  -1.254818e-01  -9.562968e-02
  11   2.000000e+00  -1.964641e-01  -9.562511e-02
  12   2.000000e+00  -1.650341e-01  -8.648509e-02
  13   2.000000e+00  -1.889603e-01  -7.069829e-02
  14   2.000000e+00  -1.863980e-01  -3.997538e-02
  15   2.000000e+00  -1.994764e-01  -3.874533e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.318702e-01  -4.053639e-01
   1   2.000000e+00  -1.542443e-01  -3.007275e-01
   2   2.000000e+00  -1.518258e-01  -3.007274e-01
   3   2.000000e+00  -2.040315e-01  -3.007190e-01
   4   2.000000e+00  -1.754921e-01  -2.379850e-01
   5   2.000000e+00  -1.377635e-01  -2.379848e-01
   6   2.000000e+00  -1.695791e-01  -2.379757e-01
   7   2.000000e+00  -1.534709e-01  -1.119237e-01
   8   2.000000e+00  -1.207823e-01  -1.119232e-01
   9   2.000000e+00  -2.443766e-01  -1.119165e-01
  10   2.000000e+00  -1.652752e-01  -8.714331e-02
  11   2.000000e+00  -1.501982e-01  -8.713754e-02
  12   2.000000e+00  -1.678791e-01  -8.713092e-02
  13   2.000000e+00  -1.934568e-01  -5.297457e-02
  14   2.000000e+00  -1.725602e-01  -4.972995e-03
  15   2.000000e+00  -1.887289e-01  -4.928487e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729413e-01  -3.551571e-01
   1   2.000000e+00  -1.296801e-01  -3.307986e-01
   2   2.000000e+00  -1.106508e-01  -3.307986e-01
   3   2.000000e+00  -1.289932e-01  -3.307902e-01
   4   2.000000e+00  -1.997434e-01  -2.309091e-01
   5   2.000000e+00  -1.443103e-01  -2.309090e-01
   6   2.000000e+00  -1.518921e-01  -2.309007e-01
   7   2.000000e+00  -1.849639e-01  -2.033929e-01
   8   2.000000e+00  -2.246149e-01  -7.489176e-02
   9   2.000000e+00  -1.321989e-01  -7.489007e-02
  10   2.000000e+00  -1.389234e-01  -7.488378e-02
  11   2.000000e+00  -2.230782e-01  -4.905514e-02
  12   2.000000e+00  -2.237682e-01  -4.904894e-02
  13   2.000000e+00  -1.880410e-01  -4.904839e-02
  14   2.000000e+00  -1.650111e-01  -3.308847e-02
  15   2.000000e+00  -1.628392e-01  -3.308716e-02

|grad| = 2.661752e-03     |Ygrad| = 2.661752e-03
alpha =  6.6e-01
Computing U, V, C, n, d, and energies
dderiv =  3.9106020e-06  curvature =  1.0120264e-06
stepsize = -4.0119921e+00    gamma = -3.8641305e+00
stepsize updated to  -3.864130e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  4.5e-05
------------------------------------------------------
Iteration 37   Sat Jun 17 21:48:17 2000

KE     =   1.1613641e+01
Eloc   =  -8.6702903e+00
Enl    =  -8.5707132e-01
EH     =   2.3234904e+00
Exc    =  -9.3959866e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.174226985059e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.934862e-01  -3.699776e-01
   1   2.000000e+00  -2.069148e-01  -3.372800e-01
   2   2.000000e+00  -1.421168e-01  -3.372731e-01
   3   2.000000e+00  -1.481435e-01  -3.139758e-01
   4   2.000000e+00  -1.539141e-01  -2.293171e-01
   5   2.000000e+00  -1.674199e-01  -2.019928e-01
   6   2.000000e+00  -2.232888e-01  -2.019927e-01
   7   2.000000e+00  -1.748083e-01  -1.592731e-01
   8   2.000000e+00  -1.687961e-01  -1.315586e-01
   9   2.000000e+00  -2.062762e-01  -1.091195e-01
  10   2.000000e+00  -1.300957e-01  -1.091184e-01
  11   2.000000e+00  -1.976749e-01  -7.466243e-02
  12   2.000000e+00  -1.925637e-01  -6.109451e-02
  13   2.000000e+00  -1.715302e-01  -6.108598e-02
  14   2.000000e+00  -1.340715e-01  -6.004361e-02
  15   2.000000e+00  -1.690197e-01  -2.235515e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.955197e-01  -3.870293e-01
   1   2.000000e+00  -1.786411e-01  -3.516766e-01
   2   2.000000e+00  -1.797493e-01  -2.950500e-01
   3   2.000000e+00  -1.619177e-01  -2.950427e-01
   4   2.000000e+00  -1.959409e-01  -2.411893e-01
   5   2.000000e+00  -1.717511e-01  -2.411860e-01
   6   2.000000e+00  -1.725432e-01  -1.726809e-01
   7   2.000000e+00  -1.831119e-01  -1.329921e-01
   8   2.000000e+00  -1.437613e-01  -1.329890e-01
   9   2.000000e+00  -1.433748e-01  -1.111239e-01
  10   2.000000e+00  -1.254804e-01  -9.562795e-02
  11   2.000000e+00  -1.964634e-01  -9.562785e-02
  12   2.000000e+00  -1.650346e-01  -8.648566e-02
  13   2.000000e+00  -1.889615e-01  -7.069893e-02
  14   2.000000e+00  -1.863993e-01  -3.997594e-02
  15   2.000000e+00  -1.994719e-01  -3.874610e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.318731e-01  -4.053646e-01
   1   2.000000e+00  -1.542447e-01  -3.007318e-01
   2   2.000000e+00  -1.518226e-01  -3.007222e-01
   3   2.000000e+00  -2.040300e-01  -3.007221e-01
   4   2.000000e+00  -1.754912e-01  -2.379871e-01
   5   2.000000e+00  -1.377647e-01  -2.379807e-01
   6   2.000000e+00  -1.695804e-01  -2.379805e-01
   7   2.000000e+00  -1.534742e-01  -1.119239e-01
   8   2.000000e+00  -1.207875e-01  -1.119213e-01
   9   2.000000e+00  -2.443802e-01  -1.119203e-01
  10   2.000000e+00  -1.652790e-01  -8.714184e-02
  11   2.000000e+00  -1.501979e-01  -8.714059e-02
  12   2.000000e+00  -1.678874e-01  -8.713540e-02
  13   2.000000e+00  -1.934625e-01  -5.297554e-02
  14   2.000000e+00  -1.725632e-01  -4.975909e-03
  15   2.000000e+00  -1.887287e-01  -4.943388e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729432e-01  -3.551579e-01
   1   2.000000e+00  -1.296789e-01  -3.308045e-01
   2   2.000000e+00  -1.106482e-01  -3.307926e-01
   3   2.000000e+00  -1.289956e-01  -3.307926e-01
   4   2.000000e+00  -1.997400e-01  -2.309081e-01
   5   2.000000e+00  -1.443060e-01  -2.309080e-01
   6   2.000000e+00  -1.518938e-01  -2.309049e-01
   7   2.000000e+00  -1.849683e-01  -2.033937e-01
   8   2.000000e+00  -2.246191e-01  -7.489599e-02
   9   2.000000e+00  -1.321975e-01  -7.488688e-02
  10   2.000000e+00  -1.389238e-01  -7.488540e-02
  11   2.000000e+00  -2.230775e-01  -4.905350e-02
  12   2.000000e+00  -2.237711e-01  -4.905284e-02
  13   2.000000e+00  -1.880413e-01  -4.904852e-02
  14   2.000000e+00  -1.650155e-01  -3.308930e-02
  15   2.000000e+00  -1.628436e-01  -3.308861e-02

|grad| = 2.254796e-03     |Ygrad| = 2.254796e-03
alpha =  7.1e-01
Computing U, V, C, n, d, and energies
dderiv =  2.7801934e-06  curvature =  7.0791898e-07
stepsize = -3.8641305e+00    gamma = -3.9272763e+00
stepsize updated to  -3.927276e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  3.3e-05
------------------------------------------------------
Iteration 38   Sat Jun 17 21:48:55 2000

KE     =   1.1613588e+01
Eloc   =  -8.6702612e+00
Enl    =  -8.5707116e-01
EH     =   2.3235164e+00
Exc    =  -9.3959951e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.174227530989e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.934867e-01  -3.699769e-01
   1   2.000000e+00  -2.069153e-01  -3.372761e-01
   2   2.000000e+00  -1.421162e-01  -3.372757e-01
   3   2.000000e+00  -1.481421e-01  -3.139751e-01
   4   2.000000e+00  -1.539104e-01  -2.293164e-01
   5   2.000000e+00  -1.674204e-01  -2.019946e-01
   6   2.000000e+00  -2.232852e-01  -2.019895e-01
   7   2.000000e+00  -1.748063e-01  -1.592723e-01
   8   2.000000e+00  -1.687970e-01  -1.315581e-01
   9   2.000000e+00  -2.062764e-01  -1.091202e-01
  10   2.000000e+00  -1.300968e-01  -1.091164e-01
  11   2.000000e+00  -1.976729e-01  -7.466180e-02
  12   2.000000e+00  -1.925632e-01  -6.109031e-02
  13   2.000000e+00  -1.715294e-01  -6.108884e-02
  14   2.000000e+00  -1.340709e-01  -6.004292e-02
  15   2.000000e+00  -1.690202e-01  -2.235438e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.955198e-01  -3.870286e-01
   1   2.000000e+00  -1.786406e-01  -3.516759e-01
   2   2.000000e+00  -1.797422e-01  -2.950458e-01
   3   2.000000e+00  -1.619170e-01  -2.950453e-01
   4   2.000000e+00  -1.959416e-01  -2.411881e-01
   5   2.000000e+00  -1.717490e-01  -2.411855e-01
   6   2.000000e+00  -1.725433e-01  -1.726801e-01
   7   2.000000e+00  -1.831106e-01  -1.329907e-01
   8   2.000000e+00  -1.437604e-01  -1.329894e-01
   9   2.000000e+00  -1.433755e-01  -1.111232e-01
  10   2.000000e+00  -1.254811e-01  -9.562918e-02
  11   2.000000e+00  -1.964635e-01  -9.562538e-02
  12   2.000000e+00  -1.650340e-01  -8.648503e-02
  13   2.000000e+00  -1.889605e-01  -7.069823e-02
  14   2.000000e+00  -1.863985e-01  -3.997521e-02
  15   2.000000e+00  -1.994737e-01  -3.874540e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.318770e-01  -4.053639e-01
   1   2.000000e+00  -1.542470e-01  -3.007246e-01
   2   2.000000e+00  -1.518243e-01  -3.007246e-01
   3   2.000000e+00  -2.040307e-01  -3.007245e-01
   4   2.000000e+00  -1.754929e-01  -2.379830e-01
   5   2.000000e+00  -1.377644e-01  -2.379829e-01
   6   2.000000e+00  -1.695801e-01  -2.379801e-01
   7   2.000000e+00  -1.534756e-01  -1.119229e-01
   8   2.000000e+00  -1.207846e-01  -1.119225e-01
   9   2.000000e+00  -2.443787e-01  -1.119191e-01
  10   2.000000e+00  -1.652783e-01  -8.714188e-02
  11   2.000000e+00  -1.501983e-01  -8.713906e-02
  12   2.000000e+00  -1.678849e-01  -8.713789e-02
  13   2.000000e+00  -1.934611e-01  -5.297476e-02
  14   2.000000e+00  -1.725637e-01  -4.975901e-03
  15   2.000000e+00  -1.887304e-01  -4.954363e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729430e-01  -3.551572e-01
   1   2.000000e+00  -1.296785e-01  -3.307969e-01
   2   2.000000e+00  -1.106498e-01  -3.307953e-01
   3   2.000000e+00  -1.289938e-01  -3.307953e-01
   4   2.000000e+00  -1.997406e-01  -2.309094e-01
   5   2.000000e+00  -1.443085e-01  -2.309094e-01
   6   2.000000e+00  -1.518923e-01  -2.309004e-01
   7   2.000000e+00  -1.849658e-01  -2.033931e-01
   8   2.000000e+00  -2.246166e-01  -7.488964e-02
   9   2.000000e+00  -1.321985e-01  -7.488924e-02
  10   2.000000e+00  -1.389235e-01  -7.488810e-02
  11   2.000000e+00  -2.230780e-01  -4.905290e-02
  12   2.000000e+00  -2.237698e-01  -4.905048e-02
  13   2.000000e+00  -1.880402e-01  -4.904946e-02
  14   2.000000e+00  -1.650131e-01  -3.308870e-02
  15   2.000000e+00  -1.628414e-01  -3.308804e-02

|grad| = 1.853077e-03     |Ygrad| = 1.853077e-03
alpha =  6.9e-01
Computing U, V, C, n, d, and energies
dderiv =  1.9287182e-06  curvature =  4.5297173e-07
stepsize = -3.9272763e+00    gamma = -4.2579219e+00
stepsize updated to  -4.257922e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  2.7e-05
------------------------------------------------------
Iteration 39   Sat Jun 17 21:49:34 2000

KE     =   1.1613610e+01
Eloc   =  -8.6702757e+00
Enl    =  -8.5706910e-01
EH     =   2.3235005e+00
Exc    =  -9.3959928e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.174227941607e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.934868e-01  -3.699774e-01
   1   2.000000e+00  -2.069146e-01  -3.372789e-01
   2   2.000000e+00  -1.421171e-01  -3.372739e-01
   3   2.000000e+00  -1.481438e-01  -3.139756e-01
   4   2.000000e+00  -1.539132e-01  -2.293169e-01
   5   2.000000e+00  -1.674196e-01  -2.019927e-01
   6   2.000000e+00  -2.232874e-01  -2.019924e-01
   7   2.000000e+00  -1.748072e-01  -1.592729e-01
   8   2.000000e+00  -1.687959e-01  -1.315584e-01
   9   2.000000e+00  -2.062768e-01  -1.091187e-01
  10   2.000000e+00  -1.300962e-01  -1.091186e-01
  11   2.000000e+00  -1.976737e-01  -7.466223e-02
  12   2.000000e+00  -1.925636e-01  -6.109315e-02
  13   2.000000e+00  -1.715305e-01  -6.108697e-02
  14   2.000000e+00  -1.340718e-01  -6.004344e-02
  15   2.000000e+00  -1.690191e-01  -2.235501e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.955194e-01  -3.870291e-01
   1   2.000000e+00  -1.786412e-01  -3.516764e-01
   2   2.000000e+00  -1.797475e-01  -2.950488e-01
   3   2.000000e+00  -1.619175e-01  -2.950435e-01
   4   2.000000e+00  -1.959421e-01  -2.411887e-01
   5   2.000000e+00  -1.717505e-01  -2.411862e-01
   6   2.000000e+00  -1.725427e-01  -1.726807e-01
   7   2.000000e+00  -1.831112e-01  -1.329916e-01
   8   2.000000e+00  -1.437610e-01  -1.329890e-01
   9   2.000000e+00  -1.433744e-01  -1.111237e-01
  10   2.000000e+00  -1.254801e-01  -9.562791e-02
  11   2.000000e+00  -1.964639e-01  -9.562740e-02
  12   2.000000e+00  -1.650344e-01  -8.648543e-02
  13   2.000000e+00  -1.889612e-01  -7.069875e-02
  14   2.000000e+00  -1.863989e-01  -3.997589e-02
  15   2.000000e+00  -1.994732e-01  -3.874593e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.318791e-01  -4.053644e-01
   1   2.000000e+00  -1.542483e-01  -3.007298e-01
   2   2.000000e+00  -1.518244e-01  -3.007228e-01
   3   2.000000e+00  -2.040311e-01  -3.007228e-01
   4   2.000000e+00  -1.754931e-01  -2.379858e-01
   5   2.000000e+00  -1.377645e-01  -2.379811e-01
   6   2.000000e+00  -1.695809e-01  -2.379810e-01
   7   2.000000e+00  -1.534779e-01  -1.119240e-01
   8   2.000000e+00  -1.207871e-01  -1.119213e-01
   9   2.000000e+00  -2.443801e-01  -1.119210e-01
  10   2.000000e+00  -1.652780e-01  -8.714187e-02
  11   2.000000e+00  -1.501991e-01  -8.714164e-02
  12   2.000000e+00  -1.678884e-01  -8.713834e-02
  13   2.000000e+00  -1.934627e-01  -5.297536e-02
  14   2.000000e+00  -1.725662e-01  -4.976925e-03
  15   2.000000e+00  -1.887319e-01  -4.964728e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729427e-01  -3.551577e-01
   1   2.000000e+00  -1.296797e-01  -3.308020e-01
   2   2.000000e+00  -1.106487e-01  -3.307936e-01
   3   2.000000e+00  -1.289958e-01  -3.307935e-01
   4   2.000000e+00  -1.997408e-01  -2.309073e-01
   5   2.000000e+00  -1.443069e-01  -2.309073e-01
   6   2.000000e+00  -1.518939e-01  -2.309057e-01
   7   2.000000e+00  -1.849668e-01  -2.033936e-01
   8   2.000000e+00  -2.246178e-01  -7.489443e-02
   9   2.000000e+00  -1.321979e-01  -7.488756e-02
  10   2.000000e+00  -1.389238e-01  -7.488711e-02
  11   2.000000e+00  -2.230775e-01  -4.905344e-02
  12   2.000000e+00  -2.237705e-01  -4.905285e-02
  13   2.000000e+00  -1.880419e-01  -4.904861e-02
  14   2.000000e+00  -1.650153e-01  -3.308949e-02
  15   2.000000e+00  -1.628430e-01  -3.308859e-02

|grad| = 1.593802e-03     |Ygrad| = 1.593802e-03
alpha =  7.3e-01
Computing U, V, C, n, d, and energies
dderiv =  1.4136368e-06  curvature =  3.3298079e-07
stepsize = -4.2579219e+00    gamma = -4.2454005e+00
stepsize updated to  -4.245401e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  1.9e-05
------------------------------------------------------
Iteration 40   Sat Jun 17 21:50:12 2000

KE     =   1.1613605e+01
Eloc   =  -8.6703204e+00
Enl    =  -8.5706282e-01
EH     =   2.3235486e+00
Exc    =  -9.3960007e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.174228241680e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.934866e-01  -3.699760e-01
   1   2.000000e+00  -2.069137e-01  -3.372752e-01
   2   2.000000e+00  -1.421161e-01  -3.372746e-01
   3   2.000000e+00  -1.481419e-01  -3.139740e-01
   4   2.000000e+00  -1.539094e-01  -2.293154e-01
   5   2.000000e+00  -1.674189e-01  -2.019922e-01
   6   2.000000e+00  -2.232834e-01  -2.019897e-01
   7   2.000000e+00  -1.748045e-01  -1.592713e-01
   8   2.000000e+00  -1.687957e-01  -1.315575e-01
   9   2.000000e+00  -2.062765e-01  -1.091184e-01
  10   2.000000e+00  -1.300963e-01  -1.091169e-01
  11   2.000000e+00  -1.976710e-01  -7.466095e-02
  12   2.000000e+00  -1.925624e-01  -6.108874e-02
  13   2.000000e+00  -1.715292e-01  -6.108864e-02
  14   2.000000e+00  -1.340711e-01  -6.004196e-02
  15   2.000000e+00  -1.690181e-01  -2.235332e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.955186e-01  -3.870278e-01
   1   2.000000e+00  -1.786404e-01  -3.516749e-01
   2   2.000000e+00  -1.797413e-01  -2.950448e-01
   3   2.000000e+00  -1.619163e-01  -2.950442e-01
   4   2.000000e+00  -1.959423e-01  -2.411865e-01
   5   2.000000e+00  -1.717477e-01  -2.411849e-01
   6   2.000000e+00  -1.725414e-01  -1.726789e-01
   7   2.000000e+00  -1.831096e-01  -1.329899e-01
   8   2.000000e+00  -1.437595e-01  -1.329891e-01
   9   2.000000e+00  -1.433739e-01  -1.111220e-01
  10   2.000000e+00  -1.254797e-01  -9.562738e-02
  11   2.000000e+00  -1.964625e-01  -9.562576e-02
  12   2.000000e+00  -1.650331e-01  -8.648426e-02
  13   2.000000e+00  -1.889597e-01  -7.069742e-02
  14   2.000000e+00  -1.863972e-01  -3.997453e-02
  15   2.000000e+00  -1.994736e-01  -3.874441e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.318803e-01  -4.053630e-01
   1   2.000000e+00  -1.542489e-01  -3.007239e-01
   2   2.000000e+00  -1.518256e-01  -3.007239e-01
   3   2.000000e+00  -2.040314e-01  -3.007228e-01
   4   2.000000e+00  -1.754931e-01  -2.379816e-01
   5   2.000000e+00  -1.377630e-01  -2.379815e-01
   6   2.000000e+00  -1.695798e-01  -2.379794e-01
   7   2.000000e+00  -1.534773e-01  -1.119218e-01
   8   2.000000e+00  -1.207842e-01  -1.119217e-01
   9   2.000000e+00  -2.443772e-01  -1.119202e-01
  10   2.000000e+00  -1.652754e-01  -8.714060e-02
  11   2.000000e+00  -1.501988e-01  -8.713899e-02
  12   2.000000e+00  -1.678851e-01  -8.713877e-02
  13   2.000000e+00  -1.934598e-01  -5.297372e-02
  14   2.000000e+00  -1.725657e-01  -4.975599e-03
  15   2.000000e+00  -1.887322e-01  -4.970195e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729406e-01  -3.551562e-01
   1   2.000000e+00  -1.296790e-01  -3.307950e-01
   2   2.000000e+00  -1.106490e-01  -3.307950e-01
   3   2.000000e+00  -1.289937e-01  -3.307944e-01
   4   2.000000e+00  -1.997410e-01  -2.309069e-01
   5   2.000000e+00  -1.443082e-01  -2.309068e-01
   6   2.000000e+00  -1.518918e-01  -2.309029e-01
   7   2.000000e+00  -1.849638e-01  -2.033923e-01
   8   2.000000e+00  -2.246146e-01  -7.488880e-02
   9   2.000000e+00  -1.321978e-01  -7.488866e-02
  10   2.000000e+00  -1.389225e-01  -7.488797e-02
  11   2.000000e+00  -2.230769e-01  -4.905124e-02
  12   2.000000e+00  -2.237688e-01  -4.905022e-02
  13   2.000000e+00  -1.880407e-01  -4.904951e-02
  14   2.000000e+00  -1.650120e-01  -3.308794e-02
  15   2.000000e+00  -1.628404e-01  -3.308698e-02

|grad| = 1.383901e-03     |Ygrad| = 1.383901e-03
alpha =  7.3e-01
Computing U, V, C, n, d, and energies
dderiv =  1.0362389e-06  curvature =  2.5984053e-07
stepsize = -4.2454005e+00    gamma = -3.9879802e+00
stepsize updated to  -3.987980e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  9.5e-06
------------------------------------------------------
Iteration 41   Sat Jun 17 21:50:50 2000

KE     =   1.1613540e+01
Eloc   =  -8.6702088e+00
Enl    =  -8.5704155e-01
EH     =   2.3234485e+00
Exc    =  -9.3959697e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.174228448304e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.934877e-01  -3.699788e-01
   1   2.000000e+00  -2.069159e-01  -3.372810e-01
   2   2.000000e+00  -1.421182e-01  -3.372747e-01
   3   2.000000e+00  -1.481448e-01  -3.139772e-01
   4   2.000000e+00  -1.539153e-01  -2.293184e-01
   5   2.000000e+00  -1.674210e-01  -2.019942e-01
   6   2.000000e+00  -2.232896e-01  -2.019938e-01
   7   2.000000e+00  -1.748092e-01  -1.592743e-01
   8   2.000000e+00  -1.687972e-01  -1.315595e-01
   9   2.000000e+00  -2.062778e-01  -1.091203e-01
  10   2.000000e+00  -1.300971e-01  -1.091196e-01
  11   2.000000e+00  -1.976758e-01  -7.466359e-02
  12   2.000000e+00  -1.925650e-01  -6.109532e-02
  13   2.000000e+00  -1.715315e-01  -6.108763e-02
  14   2.000000e+00  -1.340731e-01  -6.004488e-02
  15   2.000000e+00  -1.690207e-01  -2.235663e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.955209e-01  -3.870306e-01
   1   2.000000e+00  -1.786425e-01  -3.516778e-01
   2   2.000000e+00  -1.797501e-01  -2.950510e-01
   3   2.000000e+00  -1.619190e-01  -2.950443e-01
   4   2.000000e+00  -1.959426e-01  -2.411905e-01
   5   2.000000e+00  -1.717522e-01  -2.411873e-01
   6   2.000000e+00  -1.725441e-01  -1.726823e-01
   7   2.000000e+00  -1.831129e-01  -1.329929e-01
   8   2.000000e+00  -1.437626e-01  -1.329900e-01
   9   2.000000e+00  -1.433759e-01  -1.111253e-01
  10   2.000000e+00  -1.254814e-01  -9.562904e-02
  11   2.000000e+00  -1.964650e-01  -9.562880e-02
  12   2.000000e+00  -1.650357e-01  -8.648675e-02
  13   2.000000e+00  -1.889628e-01  -7.070018e-02
  14   2.000000e+00  -1.864004e-01  -3.997752e-02
  15   2.000000e+00  -1.994738e-01  -3.874746e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.318828e-01  -4.053657e-01
   1   2.000000e+00  -1.542517e-01  -3.007326e-01
   2   2.000000e+00  -1.518256e-01  -3.007237e-01
   3   2.000000e+00  -2.040325e-01  -3.007237e-01
   4   2.000000e+00  -1.754954e-01  -2.379883e-01
   5   2.000000e+00  -1.377663e-01  -2.379821e-01
   6   2.000000e+00  -1.695823e-01  -2.379821e-01
   7   2.000000e+00  -1.534808e-01  -1.119255e-01
   8   2.000000e+00  -1.207887e-01  -1.119226e-01
   9   2.000000e+00  -2.443820e-01  -1.119225e-01
  10   2.000000e+00  -1.652796e-01  -8.714343e-02
  11   2.000000e+00  -1.502009e-01  -8.714305e-02
  12   2.000000e+00  -1.678921e-01  -8.713970e-02
  13   2.000000e+00  -1.934653e-01  -5.297707e-02
  14   2.000000e+00  -1.725694e-01  -4.979609e-03
  15   2.000000e+00  -1.887342e-01  -4.978262e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729446e-01  -3.551592e-01
   1   2.000000e+00  -1.296804e-01  -3.308051e-01
   2   2.000000e+00  -1.106504e-01  -3.307943e-01
   3   2.000000e+00  -1.289974e-01  -3.307943e-01
   4   2.000000e+00  -1.997415e-01  -2.309088e-01
   5   2.000000e+00  -1.443081e-01  -2.309088e-01
   6   2.000000e+00  -1.518953e-01  -2.309067e-01
   7   2.000000e+00  -1.849689e-01  -2.033949e-01
   8   2.000000e+00  -2.246197e-01  -7.489707e-02
   9   2.000000e+00  -1.321996e-01  -7.488851e-02
  10   2.000000e+00  -1.389251e-01  -7.488840e-02
  11   2.000000e+00  -2.230790e-01  -4.905514e-02
  12   2.000000e+00  -2.237727e-01  -4.905484e-02
  13   2.000000e+00  -1.880432e-01  -4.905071e-02
  14   2.000000e+00  -1.650171e-01  -3.309115e-02
  15   2.000000e+00  -1.628452e-01  -3.309033e-02

|grad| = 1.201219e-03     |Ygrad| = 1.201219e-03
alpha =  7.4e-01
Computing U, V, C, n, d, and energies
dderiv =  7.7038676e-07  curvature =  1.9324588e-07
stepsize = -3.9879802e+00    gamma = -3.9865625e+00
stepsize updated to  -3.986562e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  8.6e-06
------------------------------------------------------
Iteration 42   Sat Jun 17 21:51:28 2000

KE     =   1.1613429e+01
Eloc   =  -8.6701066e+00
Enl    =  -8.5703058e-01
EH     =   2.3234376e+00
Exc    =  -9.3959624e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.174228601864e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.934905e-01  -3.699791e-01
   1   2.000000e+00  -2.069165e-01  -3.372803e-01
   2   2.000000e+00  -1.421195e-01  -3.372760e-01
   3   2.000000e+00  -1.481447e-01  -3.139775e-01
   4   2.000000e+00  -1.539115e-01  -2.293187e-01
   5   2.000000e+00  -1.674219e-01  -2.019955e-01
   6   2.000000e+00  -2.232848e-01  -2.019932e-01
   7   2.000000e+00  -1.748067e-01  -1.592746e-01
   8   2.000000e+00  -1.687992e-01  -1.315598e-01
   9   2.000000e+00  -2.062806e-01  -1.091207e-01
  10   2.000000e+00  -1.301003e-01  -1.091196e-01
  11   2.000000e+00  -1.976733e-01  -7.466385e-02
  12   2.000000e+00  -1.925662e-01  -6.109411e-02
  13   2.000000e+00  -1.715325e-01  -6.108944e-02
  14   2.000000e+00  -1.340757e-01  -6.004520e-02
  15   2.000000e+00  -1.690206e-01  -2.235698e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.955216e-01  -3.870308e-01
   1   2.000000e+00  -1.786445e-01  -3.516781e-01
   2   2.000000e+00  -1.797422e-01  -2.950502e-01
   3   2.000000e+00  -1.619198e-01  -2.950458e-01
   4   2.000000e+00  -1.959468e-01  -2.411909e-01
   5   2.000000e+00  -1.717497e-01  -2.411876e-01
   6   2.000000e+00  -1.725434e-01  -1.726826e-01
   7   2.000000e+00  -1.831128e-01  -1.329929e-01
   8   2.000000e+00  -1.437624e-01  -1.329904e-01
   9   2.000000e+00  -1.433768e-01  -1.111256e-01
  10   2.000000e+00  -1.254832e-01  -9.563003e-02
  11   2.000000e+00  -1.964656e-01  -9.562829e-02
  12   2.000000e+00  -1.650361e-01  -8.648700e-02
  13   2.000000e+00  -1.889632e-01  -7.070046e-02
  14   2.000000e+00  -1.864001e-01  -3.997781e-02
  15   2.000000e+00  -1.994781e-01  -3.874778e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.318854e-01  -4.053660e-01
   1   2.000000e+00  -1.542542e-01  -3.007290e-01
   2   2.000000e+00  -1.518312e-01  -3.007290e-01
   3   2.000000e+00  -2.040366e-01  -3.007228e-01
   4   2.000000e+00  -1.754971e-01  -2.379863e-01
   5   2.000000e+00  -1.377657e-01  -2.379863e-01
   6   2.000000e+00  -1.695839e-01  -2.379809e-01
   7   2.000000e+00  -1.534815e-01  -1.119249e-01
   8   2.000000e+00  -1.207875e-01  -1.119249e-01
   9   2.000000e+00  -2.443789e-01  -1.119215e-01
  10   2.000000e+00  -1.652766e-01  -8.714492e-02
  11   2.000000e+00  -1.502030e-01  -8.714122e-02
  12   2.000000e+00  -1.678876e-01  -8.714060e-02
  13   2.000000e+00  -1.934613e-01  -5.297751e-02
  14   2.000000e+00  -1.725706e-01  -4.981825e-03
  15   2.000000e+00  -1.887374e-01  -4.980706e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729423e-01  -3.551594e-01
   1   2.000000e+00  -1.296830e-01  -3.308005e-01
   2   2.000000e+00  -1.106530e-01  -3.308005e-01
   3   2.000000e+00  -1.289966e-01  -3.307936e-01
   4   2.000000e+00  -1.997460e-01  -2.309091e-01
   5   2.000000e+00  -1.443137e-01  -2.309091e-01
   6   2.000000e+00  -1.518946e-01  -2.309070e-01
   7   2.000000e+00  -1.849655e-01  -2.033952e-01
   8   2.000000e+00  -2.246165e-01  -7.489359e-02
   9   2.000000e+00  -1.322017e-01  -7.489346e-02
  10   2.000000e+00  -1.389259e-01  -7.488778e-02
  11   2.000000e+00  -2.230805e-01  -4.905659e-02
  12   2.000000e+00  -2.237728e-01  -4.905286e-02
  13   2.000000e+00  -1.880451e-01  -4.905271e-02
  14   2.000000e+00  -1.650137e-01  -3.309146e-02
  15   2.000000e+00  -1.628428e-01  -3.309089e-02

|grad| = 9.716045e-04     |Ygrad| = 9.716045e-04
alpha =  6.8e-01
Computing U, V, C, n, d, and energies
dderiv =  5.2043531e-07  curvature =  1.2476968e-07
stepsize = -3.9865625e+00    gamma = -4.1711681e+00
stepsize updated to  -4.171168e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  9.1e-06
------------------------------------------------------
Iteration 43   Sat Jun 17 21:52:05 2000

KE     =   1.1613514e+01
Eloc   =  -8.6701841e+00
Enl    =  -8.5703625e-01
EH     =   2.3234410e+00
Exc    =  -9.3959686e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.174228710405e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.934889e-01  -3.699791e-01
   1   2.000000e+00  -2.069160e-01  -3.372794e-01
   2   2.000000e+00  -1.421190e-01  -3.372769e-01
   3   2.000000e+00  -1.481450e-01  -3.139774e-01
   4   2.000000e+00  -1.539142e-01  -2.293186e-01
   5   2.000000e+00  -1.674212e-01  -2.019945e-01
   6   2.000000e+00  -2.232880e-01  -2.019941e-01
   7   2.000000e+00  -1.748083e-01  -1.592746e-01
   8   2.000000e+00  -1.687979e-01  -1.315597e-01
   9   2.000000e+00  -2.062792e-01  -1.091202e-01
  10   2.000000e+00  -1.300984e-01  -1.091200e-01
  11   2.000000e+00  -1.976749e-01  -7.466380e-02
  12   2.000000e+00  -1.925657e-01  -6.109323e-02
  13   2.000000e+00  -1.715321e-01  -6.109023e-02
  14   2.000000e+00  -1.340745e-01  -6.004515e-02
  15   2.000000e+00  -1.690204e-01  -2.235695e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.955211e-01  -3.870308e-01
   1   2.000000e+00  -1.786436e-01  -3.516780e-01
   2   2.000000e+00  -1.797477e-01  -2.950493e-01
   3   2.000000e+00  -1.619195e-01  -2.950466e-01
   4   2.000000e+00  -1.959446e-01  -2.411899e-01
   5   2.000000e+00  -1.717514e-01  -2.411885e-01
   6   2.000000e+00  -1.725436e-01  -1.726826e-01
   7   2.000000e+00  -1.831131e-01  -1.329922e-01
   8   2.000000e+00  -1.437626e-01  -1.329910e-01
   9   2.000000e+00  -1.433761e-01  -1.111256e-01
  10   2.000000e+00  -1.254820e-01  -9.562920e-02
  11   2.000000e+00  -1.964652e-01  -9.562899e-02
  12   2.000000e+00  -1.650360e-01  -8.648695e-02
  13   2.000000e+00  -1.889632e-01  -7.070041e-02
  14   2.000000e+00  -1.864003e-01  -3.997775e-02
  15   2.000000e+00  -1.994756e-01  -3.874774e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.318844e-01  -4.053660e-01
   1   2.000000e+00  -1.542536e-01  -3.007293e-01
   2   2.000000e+00  -1.518283e-01  -3.007257e-01
   3   2.000000e+00  -2.040346e-01  -3.007257e-01
   4   2.000000e+00  -1.754963e-01  -2.379862e-01
   5   2.000000e+00  -1.377661e-01  -2.379836e-01
   6   2.000000e+00  -1.695834e-01  -2.379836e-01
   7   2.000000e+00  -1.534816e-01  -1.119245e-01
   8   2.000000e+00  -1.207891e-01  -1.119233e-01
   9   2.000000e+00  -2.443810e-01  -1.119233e-01
  10   2.000000e+00  -1.652782e-01  -8.714295e-02
  11   2.000000e+00  -1.502022e-01  -8.714250e-02
  12   2.000000e+00  -1.678912e-01  -8.714107e-02
  13   2.000000e+00  -1.934636e-01  -5.297761e-02
  14   2.000000e+00  -1.725709e-01  -4.983613e-03
  15   2.000000e+00  -1.887361e-01  -4.981678e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729435e-01  -3.551594e-01
   1   2.000000e+00  -1.296818e-01  -3.308010e-01
   2   2.000000e+00  -1.106514e-01  -3.307968e-01
   3   2.000000e+00  -1.289975e-01  -3.307967e-01
   4   2.000000e+00  -1.997436e-01  -2.309085e-01
   5   2.000000e+00  -1.443104e-01  -2.309085e-01
   6   2.000000e+00  -1.518952e-01  -2.309080e-01
   7   2.000000e+00  -1.849677e-01  -2.033951e-01
   8   2.000000e+00  -2.246186e-01  -7.489384e-02
   9   2.000000e+00  -1.322006e-01  -7.489049e-02
  10   2.000000e+00  -1.389256e-01  -7.489035e-02
  11   2.000000e+00  -2.230797e-01  -4.905469e-02
  12   2.000000e+00  -2.237732e-01  -4.905464e-02
  13   2.000000e+00  -1.880446e-01  -4.905302e-02
  14   2.000000e+00  -1.650159e-01  -3.309141e-02
  15   2.000000e+00  -1.628445e-01  -3.309108e-02

|grad| = 8.008714e-04     |Ygrad| = 8.008714e-04
alpha =  7.0e-01
Computing U, V, C, n, d, and energies
dderiv =  3.6443789e-07  curvature =  8.5634575e-08
stepsize = -4.1711681e+00    gamma = -4.2557330e+00
stepsize updated to  -4.255733e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  8.7e-06
------------------------------------------------------
Iteration 44   Sat Jun 17 21:52:39 2000

KE     =   1.1613543e+01
Eloc   =  -8.6702398e+00
Enl    =  -8.5704847e-01
EH     =   2.3234943e+00
Exc    =  -9.3959839e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.174228787953e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.934885e-01  -3.699776e-01
   1   2.000000e+00  -2.069148e-01  -3.372778e-01
   2   2.000000e+00  -1.421180e-01  -3.372753e-01
   3   2.000000e+00  -1.481432e-01  -3.139757e-01
   4   2.000000e+00  -1.539107e-01  -2.293171e-01
   5   2.000000e+00  -1.674202e-01  -2.019934e-01
   6   2.000000e+00  -2.232841e-01  -2.019919e-01
   7   2.000000e+00  -1.748056e-01  -1.592730e-01
   8   2.000000e+00  -1.687974e-01  -1.315586e-01
   9   2.000000e+00  -2.062788e-01  -1.091193e-01
  10   2.000000e+00  -1.300983e-01  -1.091185e-01
  11   2.000000e+00  -1.976722e-01  -7.466241e-02
  12   2.000000e+00  -1.925645e-01  -6.109164e-02
  13   2.000000e+00  -1.715309e-01  -6.108886e-02
  14   2.000000e+00  -1.340738e-01  -6.004359e-02
  15   2.000000e+00  -1.690189e-01  -2.235518e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.955201e-01  -3.870294e-01
   1   2.000000e+00  -1.786427e-01  -3.516765e-01
   2   2.000000e+00  -1.797421e-01  -2.950476e-01
   3   2.000000e+00  -1.619182e-01  -2.950449e-01
   4   2.000000e+00  -1.959447e-01  -2.411885e-01
   5   2.000000e+00  -1.717485e-01  -2.411865e-01
   6   2.000000e+00  -1.725420e-01  -1.726808e-01
   7   2.000000e+00  -1.831115e-01  -1.329914e-01
   8   2.000000e+00  -1.437609e-01  -1.329898e-01
   9   2.000000e+00  -1.433751e-01  -1.111239e-01
  10   2.000000e+00  -1.254814e-01  -9.562845e-02
  11   2.000000e+00  -1.964637e-01  -9.562726e-02
  12   2.000000e+00  -1.650346e-01  -8.648563e-02
  13   2.000000e+00  -1.889617e-01  -7.069895e-02
  14   2.000000e+00  -1.863986e-01  -3.997618e-02
  15   2.000000e+00  -1.994757e-01  -3.874612e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.318840e-01  -4.053645e-01
   1   2.000000e+00  -1.542530e-01  -3.007265e-01
   2   2.000000e+00  -1.518292e-01  -3.007265e-01
   3   2.000000e+00  -2.040347e-01  -3.007228e-01
   4   2.000000e+00  -1.754955e-01  -2.379839e-01
   5   2.000000e+00  -1.377643e-01  -2.379838e-01
   6   2.000000e+00  -1.695825e-01  -2.379805e-01
   7   2.000000e+00  -1.534801e-01  -1.119233e-01
   8   2.000000e+00  -1.207869e-01  -1.119233e-01
   9   2.000000e+00  -2.443779e-01  -1.119211e-01
  10   2.000000e+00  -1.652756e-01  -8.714249e-02
  11   2.000000e+00  -1.502016e-01  -8.714023e-02
  12   2.000000e+00  -1.678874e-01  -8.713971e-02
  13   2.000000e+00  -1.934603e-01  -5.297595e-02
  14   2.000000e+00  -1.725696e-01  -4.982819e-03
  15   2.000000e+00  -1.887357e-01  -4.980861e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729410e-01  -3.551579e-01
   1   2.000000e+00  -1.296812e-01  -3.307979e-01
   2   2.000000e+00  -1.106510e-01  -3.307979e-01
   3   2.000000e+00  -1.289954e-01  -3.307938e-01
   4   2.000000e+00  -1.997438e-01  -2.309075e-01
   5   2.000000e+00  -1.443114e-01  -2.309075e-01
   6   2.000000e+00  -1.518930e-01  -2.309059e-01
   7   2.000000e+00  -1.849646e-01  -2.033938e-01
   8   2.000000e+00  -2.246154e-01  -7.489130e-02
   9   2.000000e+00  -1.322000e-01  -7.489118e-02
  10   2.000000e+00  -1.389242e-01  -7.488776e-02
  11   2.000000e+00  -2.230788e-01  -4.905425e-02
  12   2.000000e+00  -2.237715e-01  -4.905171e-02
  13   2.000000e+00  -1.880434e-01  -4.905169e-02
  14   2.000000e+00  -1.650126e-01  -3.308970e-02
  15   2.000000e+00  -1.628417e-01  -3.308955e-02

|grad| = 7.423516e-04     |Ygrad| = 7.423516e-04
alpha =  8.2e-01
Computing U, V, C, n, d, and energies
dderiv =  2.9989695e-07  curvature =  7.6243698e-08
stepsize = -4.2557330e+00    gamma = -3.9333998e+00
stepsize updated to  -3.933400e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  5.1e-06
------------------------------------------------------
Iteration 45   Sat Jun 17 21:53:13 2000

KE     =   1.1613544e+01
Eloc   =  -8.6702264e+00
Enl    =  -8.5704890e-01
EH     =   2.3234749e+00
Exc    =  -9.3959797e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.174228846933e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.934883e-01  -3.699781e-01
   1   2.000000e+00  -2.069150e-01  -3.372781e-01
   2   2.000000e+00  -1.421183e-01  -3.372761e-01
   3   2.000000e+00  -1.481444e-01  -3.139764e-01
   4   2.000000e+00  -1.539131e-01  -2.293177e-01
   5   2.000000e+00  -1.674201e-01  -2.019937e-01
   6   2.000000e+00  -2.232866e-01  -2.019928e-01
   7   2.000000e+00  -1.748070e-01  -1.592736e-01
   8   2.000000e+00  -1.687969e-01  -1.315590e-01
   9   2.000000e+00  -2.062786e-01  -1.091196e-01
  10   2.000000e+00  -1.300977e-01  -1.091191e-01
  11   2.000000e+00  -1.976735e-01  -7.466292e-02
  12   2.000000e+00  -1.925647e-01  -6.109197e-02
  13   2.000000e+00  -1.715315e-01  -6.108962e-02
  14   2.000000e+00  -1.340738e-01  -6.004417e-02
  15   2.000000e+00  -1.690192e-01  -2.235585e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.955201e-01  -3.870299e-01
   1   2.000000e+00  -1.786428e-01  -3.516771e-01
   2   2.000000e+00  -1.797465e-01  -2.950480e-01
   3   2.000000e+00  -1.619186e-01  -2.950458e-01
   4   2.000000e+00  -1.959443e-01  -2.411889e-01
   5   2.000000e+00  -1.717503e-01  -2.411874e-01
   6   2.000000e+00  -1.725425e-01  -1.726815e-01
   7   2.000000e+00  -1.831120e-01  -1.329916e-01
   8   2.000000e+00  -1.437616e-01  -1.329902e-01
   9   2.000000e+00  -1.433750e-01  -1.111245e-01
  10   2.000000e+00  -1.254810e-01  -9.562870e-02
  11   2.000000e+00  -1.964644e-01  -9.562790e-02
  12   2.000000e+00  -1.650351e-01  -8.648611e-02
  13   2.000000e+00  -1.889622e-01  -7.069950e-02
  14   2.000000e+00  -1.863993e-01  -3.997680e-02
  15   2.000000e+00  -1.994750e-01  -3.874672e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.318838e-01  -4.053651e-01
   1   2.000000e+00  -1.542533e-01  -3.007279e-01
   2   2.000000e+00  -1.518279e-01  -3.007249e-01
   3   2.000000e+00  -2.040340e-01  -3.007249e-01
   4   2.000000e+00  -1.754956e-01  -2.379850e-01
   5   2.000000e+00  -1.377651e-01  -2.379826e-01
   6   2.000000e+00  -1.695828e-01  -2.379826e-01
   7   2.000000e+00  -1.534809e-01  -1.119241e-01
   8   2.000000e+00  -1.207887e-01  -1.119225e-01
   9   2.000000e+00  -2.443800e-01  -1.119224e-01
  10   2.000000e+00  -1.652770e-01  -8.714220e-02
  11   2.000000e+00  -1.502017e-01  -8.714194e-02
  12   2.000000e+00  -1.678902e-01  -8.714013e-02
  13   2.000000e+00  -1.934622e-01  -5.297668e-02
  14   2.000000e+00  -1.725704e-01  -4.984013e-03
  15   2.000000e+00  -1.887357e-01  -4.982444e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729422e-01  -3.551585e-01
   1   2.000000e+00  -1.296813e-01  -3.307994e-01
   2   2.000000e+00  -1.106504e-01  -3.307960e-01
   3   2.000000e+00  -1.289968e-01  -3.307960e-01
   4   2.000000e+00  -1.997431e-01  -2.309080e-01
   5   2.000000e+00  -1.443095e-01  -2.309073e-01
   6   2.000000e+00  -1.518944e-01  -2.309072e-01
   7   2.000000e+00  -1.849664e-01  -2.033943e-01
   8   2.000000e+00  -2.246173e-01  -7.489258e-02
   9   2.000000e+00  -1.321998e-01  -7.488973e-02
  10   2.000000e+00  -1.389246e-01  -7.488964e-02
  11   2.000000e+00  -2.230787e-01  -4.905382e-02
  12   2.000000e+00  -2.237720e-01  -4.905381e-02
  13   2.000000e+00  -1.880440e-01  -4.905185e-02
  14   2.000000e+00  -1.650149e-01  -3.309037e-02
  15   2.000000e+00  -1.628433e-01  -3.309031e-02

|grad| = 6.389126e-04     |Ygrad| = 6.389126e-04
alpha =  7.4e-01
Computing U, V, C, n, d, and energies
dderiv =  2.2106993e-07  curvature =  5.5016566e-08
stepsize = -3.9333998e+00    gamma = -4.0182429e+00
stepsize updated to  -4.018243e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  5.1e-06
------------------------------------------------------
Iteration 46   Sat Jun 17 21:53:48 2000

KE     =   1.1613523e+01
Eloc   =  -8.6702205e+00
Enl    =  -8.5704300e-01
EH     =   2.3234856e+00
Exc    =  -9.3959815e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.174228891349e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.934887e-01  -3.699778e-01
   1   2.000000e+00  -2.069149e-01  -3.372776e-01
   2   2.000000e+00  -1.421183e-01  -3.372760e-01
   3   2.000000e+00  -1.481437e-01  -3.139760e-01
   4   2.000000e+00  -1.539113e-01  -2.293173e-01
   5   2.000000e+00  -1.674202e-01  -2.019933e-01
   6   2.000000e+00  -2.232846e-01  -2.019926e-01
   7   2.000000e+00  -1.748059e-01  -1.592733e-01
   8   2.000000e+00  -1.687973e-01  -1.315588e-01
   9   2.000000e+00  -2.062790e-01  -1.091192e-01
  10   2.000000e+00  -1.300983e-01  -1.091190e-01
  11   2.000000e+00  -1.976724e-01  -7.466265e-02
  12   2.000000e+00  -1.925647e-01  -6.109140e-02
  13   2.000000e+00  -1.715312e-01  -6.108959e-02
  14   2.000000e+00  -1.340740e-01  -6.004386e-02
  15   2.000000e+00  -1.690190e-01  -2.235547e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.955201e-01  -3.870296e-01
   1   2.000000e+00  -1.786429e-01  -3.516768e-01
   2   2.000000e+00  -1.797432e-01  -2.950474e-01
   3   2.000000e+00  -1.619184e-01  -2.950457e-01
   4   2.000000e+00  -1.959450e-01  -2.411884e-01
   5   2.000000e+00  -1.717490e-01  -2.411872e-01
   6   2.000000e+00  -1.725422e-01  -1.726811e-01
   7   2.000000e+00  -1.831117e-01  -1.329911e-01
   8   2.000000e+00  -1.437612e-01  -1.329903e-01
   9   2.000000e+00  -1.433751e-01  -1.111242e-01
  10   2.000000e+00  -1.254813e-01  -9.562828e-02
  11   2.000000e+00  -1.964641e-01  -9.562784e-02
  12   2.000000e+00  -1.650348e-01  -8.648585e-02
  13   2.000000e+00  -1.889619e-01  -7.069919e-02
  14   2.000000e+00  -1.863989e-01  -3.997648e-02
  15   2.000000e+00  -1.994759e-01  -3.874639e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.318843e-01  -4.053648e-01
   1   2.000000e+00  -1.542536e-01  -3.007263e-01
   2   2.000000e+00  -1.518292e-01  -3.007263e-01
   3   2.000000e+00  -2.040348e-01  -3.007240e-01
   4   2.000000e+00  -1.754958e-01  -2.379837e-01
   5   2.000000e+00  -1.377646e-01  -2.379837e-01
   6   2.000000e+00  -1.695829e-01  -2.379817e-01
   7   2.000000e+00  -1.534806e-01  -1.119232e-01
   8   2.000000e+00  -1.207879e-01  -1.119231e-01
   9   2.000000e+00  -2.443786e-01  -1.119221e-01
  10   2.000000e+00  -1.652759e-01  -8.714203e-02
  11   2.000000e+00  -1.502020e-01  -8.714088e-02
  12   2.000000e+00  -1.678883e-01  -8.714074e-02
  13   2.000000e+00  -1.934606e-01  -5.297635e-02
  14   2.000000e+00  -1.725702e-01  -4.983813e-03
  15   2.000000e+00  -1.887361e-01  -4.982776e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729413e-01  -3.551581e-01
   1   2.000000e+00  -1.296815e-01  -3.307977e-01
   2   2.000000e+00  -1.106510e-01  -3.307977e-01
   3   2.000000e+00  -1.289959e-01  -3.307950e-01
   4   2.000000e+00  -1.997440e-01  -2.309074e-01
   5   2.000000e+00  -1.443111e-01  -2.309074e-01
   6   2.000000e+00  -1.518936e-01  -2.309069e-01
   7   2.000000e+00  -1.849650e-01  -2.033940e-01
   8   2.000000e+00  -2.246158e-01  -7.489110e-02
   9   2.000000e+00  -1.322002e-01  -7.489105e-02
  10   2.000000e+00  -1.389245e-01  -7.488894e-02
  11   2.000000e+00  -2.230789e-01  -4.905364e-02
  12   2.000000e+00  -2.237717e-01  -4.905241e-02
  13   2.000000e+00  -1.880439e-01  -4.905238e-02
  14   2.000000e+00  -1.650133e-01  -3.309003e-02
  15   2.000000e+00  -1.628421e-01  -3.308999e-02

|grad| = 5.108645e-04     |Ygrad| = 5.108645e-04
alpha =  6.4e-01
Computing U, V, C, n, d, and energies
dderiv =  1.4120822e-07  curvature =  3.5272762e-08
stepsize = -4.0182429e+00    gamma = -4.0033218e+00
stepsize updated to  -4.003322e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  3.7e-06
------------------------------------------------------
Iteration 47   Sat Jun 17 21:54:22 2000

KE     =   1.1613537e+01
Eloc   =  -8.6702353e+00
Enl    =  -8.5704256e-01
EH     =   2.3234858e+00
Exc    =  -9.3959816e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.174228919614e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.934884e-01  -3.699778e-01
   1   2.000000e+00  -2.069148e-01  -3.372770e-01
   2   2.000000e+00  -1.421182e-01  -3.372766e-01
   3   2.000000e+00  -1.481440e-01  -3.139760e-01
   4   2.000000e+00  -1.539121e-01  -2.293173e-01
   5   2.000000e+00  -1.674200e-01  -2.019930e-01
   6   2.000000e+00  -2.232855e-01  -2.019928e-01
   7   2.000000e+00  -1.748064e-01  -1.592733e-01
   8   2.000000e+00  -1.687969e-01  -1.315588e-01
   9   2.000000e+00  -2.062785e-01  -1.091191e-01
  10   2.000000e+00  -1.300979e-01  -1.091191e-01
  11   2.000000e+00  -1.976727e-01  -7.466264e-02
  12   2.000000e+00  -1.925645e-01  -6.109074e-02
  13   2.000000e+00  -1.715312e-01  -6.109025e-02
  14   2.000000e+00  -1.340737e-01  -6.004385e-02
  15   2.000000e+00  -1.690190e-01  -2.235546e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.955200e-01  -3.870296e-01
   1   2.000000e+00  -1.786426e-01  -3.516768e-01
   2   2.000000e+00  -1.797447e-01  -2.950467e-01
   3   2.000000e+00  -1.619183e-01  -2.950463e-01
   4   2.000000e+00  -1.959445e-01  -2.411879e-01
   5   2.000000e+00  -1.717496e-01  -2.411876e-01
   6   2.000000e+00  -1.725423e-01  -1.726811e-01
   7   2.000000e+00  -1.831115e-01  -1.329909e-01
   8   2.000000e+00  -1.437613e-01  -1.329906e-01
   9   2.000000e+00  -1.433750e-01  -1.111241e-01
  10   2.000000e+00  -1.254809e-01  -9.562812e-02
  11   2.000000e+00  -1.964643e-01  -9.562801e-02
  12   2.000000e+00  -1.650348e-01  -8.648585e-02
  13   2.000000e+00  -1.889618e-01  -7.069919e-02
  14   2.000000e+00  -1.863988e-01  -3.997647e-02
  15   2.000000e+00  -1.994754e-01  -3.874639e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.318839e-01  -4.053648e-01
   1   2.000000e+00  -1.542534e-01  -3.007260e-01
   2   2.000000e+00  -1.518282e-01  -3.007253e-01
   3   2.000000e+00  -2.040339e-01  -3.007253e-01
   4   2.000000e+00  -1.754957e-01  -2.379834e-01
   5   2.000000e+00  -1.377649e-01  -2.379828e-01
   6   2.000000e+00  -1.695827e-01  -2.379828e-01
   7   2.000000e+00  -1.534808e-01  -1.119230e-01
   8   2.000000e+00  -1.207883e-01  -1.119227e-01
   9   2.000000e+00  -2.443795e-01  -1.119227e-01
  10   2.000000e+00  -1.652764e-01  -8.714141e-02
  11   2.000000e+00  -1.502017e-01  -8.714137e-02
  12   2.000000e+00  -1.678892e-01  -8.714103e-02
  13   2.000000e+00  -1.934613e-01  -5.297636e-02
  14   2.000000e+00  -1.725702e-01  -4.983820e-03
  15   2.000000e+00  -1.887358e-01  -4.983225e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729417e-01  -3.551581e-01
   1   2.000000e+00  -1.296812e-01  -3.307973e-01
   2   2.000000e+00  -1.106506e-01  -3.307965e-01
   3   2.000000e+00  -1.289963e-01  -3.307965e-01
   4   2.000000e+00  -1.997433e-01  -2.309073e-01
   5   2.000000e+00  -1.443100e-01  -2.309072e-01
   6   2.000000e+00  -1.518939e-01  -2.309072e-01
   7   2.000000e+00  -1.849656e-01  -2.033940e-01
   8   2.000000e+00  -2.246165e-01  -7.489078e-02
   9   2.000000e+00  -1.321999e-01  -7.489019e-02
  10   2.000000e+00  -1.389243e-01  -7.489015e-02
  11   2.000000e+00  -2.230785e-01  -4.905297e-02
  12   2.000000e+00  -2.237715e-01  -4.905293e-02
  13   2.000000e+00  -1.880437e-01  -4.905252e-02
  14   2.000000e+00  -1.650141e-01  -3.309003e-02
  15   2.000000e+00  -1.628426e-01  -3.309000e-02

|grad| = 3.954132e-04     |Ygrad| = 3.954132e-04
alpha =  6.0e-01
Computing U, V, C, n, d, and energies
dderiv =  8.5252106e-08  curvature =  2.2745501e-08
stepsize = -4.0033218e+00    gamma = -3.7480866e+00
stepsize updated to  -3.748087e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  1.2e-06
------------------------------------------------------
Iteration 48   Sat Jun 17 21:54:56 2000

KE     =   1.1613540e+01
Eloc   =  -8.6702291e+00
Enl    =  -8.5704701e-01
EH     =   2.3234801e+00
Exc    =  -9.3959803e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.174228935591e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.934889e-01  -3.699780e-01
   1   2.000000e+00  -2.069150e-01  -3.372778e-01
   2   2.000000e+00  -1.421184e-01  -3.372761e-01
   3   2.000000e+00  -1.481439e-01  -3.139762e-01
   4   2.000000e+00  -1.539115e-01  -2.293175e-01
   5   2.000000e+00  -1.674204e-01  -2.019934e-01
   6   2.000000e+00  -2.232848e-01  -2.019928e-01
   7   2.000000e+00  -1.748061e-01  -1.592734e-01
   8   2.000000e+00  -1.687974e-01  -1.315589e-01
   9   2.000000e+00  -2.062792e-01  -1.091193e-01
  10   2.000000e+00  -1.300985e-01  -1.091191e-01
  11   2.000000e+00  -1.976725e-01  -7.466279e-02
  12   2.000000e+00  -1.925649e-01  -6.109163e-02
  13   2.000000e+00  -1.715314e-01  -6.108969e-02
  14   2.000000e+00  -1.340743e-01  -6.004403e-02
  15   2.000000e+00  -1.690191e-01  -2.235567e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.955203e-01  -3.870298e-01
   1   2.000000e+00  -1.786432e-01  -3.516769e-01
   2   2.000000e+00  -1.797433e-01  -2.950476e-01
   3   2.000000e+00  -1.619186e-01  -2.950458e-01
   4   2.000000e+00  -1.959452e-01  -2.411885e-01
   5   2.000000e+00  -1.717492e-01  -2.411875e-01
   6   2.000000e+00  -1.725423e-01  -1.726813e-01
   7   2.000000e+00  -1.831118e-01  -1.329913e-01
   8   2.000000e+00  -1.437613e-01  -1.329904e-01
   9   2.000000e+00  -1.433753e-01  -1.111243e-01
  10   2.000000e+00  -1.254815e-01  -9.562842e-02
  11   2.000000e+00  -1.964643e-01  -9.562796e-02
  12   2.000000e+00  -1.650350e-01  -8.648599e-02
  13   2.000000e+00  -1.889621e-01  -7.069936e-02
  14   2.000000e+00  -1.863989e-01  -3.997665e-02
  15   2.000000e+00  -1.994762e-01  -3.874657e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.318845e-01  -4.053649e-01
   1   2.000000e+00  -1.542539e-01  -3.007265e-01
   2   2.000000e+00  -1.518295e-01  -3.007265e-01
   3   2.000000e+00  -2.040349e-01  -3.007241e-01
   4   2.000000e+00  -1.754961e-01  -2.379838e-01
   5   2.000000e+00  -1.377648e-01  -2.379838e-01
   6   2.000000e+00  -1.695832e-01  -2.379820e-01
   7   2.000000e+00  -1.534809e-01  -1.119233e-01
   8   2.000000e+00  -1.207884e-01  -1.119233e-01
   9   2.000000e+00  -2.443788e-01  -1.119221e-01
  10   2.000000e+00  -1.652760e-01  -8.714234e-02
  11   2.000000e+00  -1.502022e-01  -8.714102e-02
  12   2.000000e+00  -1.678884e-01  -8.714100e-02
  13   2.000000e+00  -1.934606e-01  -5.297657e-02
  14   2.000000e+00  -1.725705e-01  -4.984005e-03
  15   2.000000e+00  -1.887364e-01  -4.983690e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729414e-01  -3.551583e-01
   1   2.000000e+00  -1.296817e-01  -3.307979e-01
   2   2.000000e+00  -1.106512e-01  -3.307979e-01
   3   2.000000e+00  -1.289961e-01  -3.307951e-01
   4   2.000000e+00  -1.997442e-01  -2.309074e-01
   5   2.000000e+00  -1.443114e-01  -2.309074e-01
   6   2.000000e+00  -1.518938e-01  -2.309072e-01
   7   2.000000e+00  -1.849651e-01  -2.033941e-01
   8   2.000000e+00  -2.246160e-01  -7.489132e-02
   9   2.000000e+00  -1.322003e-01  -7.489130e-02
  10   2.000000e+00  -1.389246e-01  -7.488901e-02
  11   2.000000e+00  -2.230790e-01  -4.905389e-02
  12   2.000000e+00  -2.237719e-01  -4.905258e-02
  13   2.000000e+00  -1.880442e-01  -4.905254e-02
  14   2.000000e+00  -1.650134e-01  -3.309023e-02
  15   2.000000e+00  -1.628423e-01  -3.309021e-02

|grad| = 3.141423e-04     |Ygrad| = 3.141423e-04
alpha =  6.2e-01
Computing U, V, C, n, d, and energies
dderiv =  5.2714105e-08  curvature =  1.4430303e-08
stepsize = -3.7480866e+00    gamma = -3.6530144e+00
stepsize updated to  -3.653014e+00 : (min) 1.000000e-05
Computing U, V, C, n, d, and energies
Computing Gradient and Hsub

linmin =  3.3e-06
------------------------------------------------------
Iteration 49   Sat Jun 17 21:55:30 2000

KE     =   1.1613539e+01
Eloc   =  -8.6702318e+00
Enl    =  -8.5704878e-01
EH     =   2.3234879e+00
Exc    =  -9.3959831e+00
Ecore  =   5.8955223e+00
Eewald =  -3.2651575e+01
Epulay =   0.0000000e+00
Etot   =                        -3.174228945219e+01

Band energies:

state = 0   q_k = [ -0.375 -0.375 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.934884e-01  -3.699778e-01
   1   2.000000e+00  -2.069147e-01  -3.372769e-01
   2   2.000000e+00  -1.421181e-01  -3.372766e-01
   3   2.000000e+00  -1.481439e-01  -3.139760e-01
   4   2.000000e+00  -1.539120e-01  -2.293173e-01
   5   2.000000e+00  -1.674200e-01  -2.019930e-01
   6   2.000000e+00  -2.232854e-01  -2.019928e-01
   7   2.000000e+00  -1.748063e-01  -1.592732e-01
   8   2.000000e+00  -1.687968e-01  -1.315587e-01
   9   2.000000e+00  -2.062785e-01  -1.091190e-01
  10   2.000000e+00  -1.300978e-01  -1.091190e-01
  11   2.000000e+00  -1.976727e-01  -7.466259e-02
  12   2.000000e+00  -1.925645e-01  -6.109059e-02
  13   2.000000e+00  -1.715311e-01  -6.109030e-02
  14   2.000000e+00  -1.340737e-01  -6.004380e-02
  15   2.000000e+00  -1.690189e-01  -2.235542e-02

state = 1   q_k = [ -0.375 -0.125 0.125 ]   w = 0.375   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.955199e-01  -3.870296e-01
   1   2.000000e+00  -1.786426e-01  -3.516767e-01
   2   2.000000e+00  -1.797445e-01  -2.950466e-01
   3   2.000000e+00  -1.619183e-01  -2.950463e-01
   4   2.000000e+00  -1.959445e-01  -2.411879e-01
   5   2.000000e+00  -1.717495e-01  -2.411876e-01
   6   2.000000e+00  -1.725422e-01  -1.726811e-01
   7   2.000000e+00  -1.831115e-01  -1.329907e-01
   8   2.000000e+00  -1.437612e-01  -1.329906e-01
   9   2.000000e+00  -1.433749e-01  -1.111241e-01
  10   2.000000e+00  -1.254809e-01  -9.562803e-02
  11   2.000000e+00  -1.964642e-01  -9.562798e-02
  12   2.000000e+00  -1.650348e-01  -8.648579e-02
  13   2.000000e+00  -1.889618e-01  -7.069915e-02
  14   2.000000e+00  -1.863987e-01  -3.997642e-02
  15   2.000000e+00  -1.994754e-01  -3.874634e-02

state = 2   q_k = [ -0.125 -0.125 0.125 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.318840e-01  -4.053647e-01
   1   2.000000e+00  -1.542534e-01  -3.007258e-01
   2   2.000000e+00  -1.518283e-01  -3.007254e-01
   3   2.000000e+00  -2.040340e-01  -3.007254e-01
   4   2.000000e+00  -1.754957e-01  -2.379832e-01
   5   2.000000e+00  -1.377648e-01  -2.379828e-01
   6   2.000000e+00  -1.695828e-01  -2.379828e-01
   7   2.000000e+00  -1.534808e-01  -1.119228e-01
   8   2.000000e+00  -1.207884e-01  -1.119227e-01
   9   2.000000e+00  -2.443793e-01  -1.119227e-01
  10   2.000000e+00  -1.652763e-01  -8.714131e-02
  11   2.000000e+00  -1.502017e-01  -8.714131e-02
  12   2.000000e+00  -1.678891e-01  -8.714114e-02
  13   2.000000e+00  -1.934611e-01  -5.297633e-02
  14   2.000000e+00  -1.725703e-01  -4.983725e-03
  15   2.000000e+00  -1.887358e-01  -4.983579e-03

state = 3   q_k = [ -0.375 -0.375 0.375 ]   w = 0.125   spin = 0
band     filling       diag(Hsub)      epsilon   
-------------------------------------------------
   0   2.000000e+00  -1.729416e-01  -3.551581e-01
   1   2.000000e+00  -1.296811e-01  -3.307970e-01
   2   2.000000e+00  -1.106506e-01  -3.307966e-01
   3   2.000000e+00  -1.289962e-01  -3.307966e-01
   4   2.000000e+00  -1.997433e-01  -2.309073e-01
   5   2.000000e+00  -1.443101e-01  -2.309071e-01
   6   2.000000e+00  -1.518938e-01  -2.309071e-01
   7   2.000000e+00  -1.849655e-01  -2.033939e-01
   8   2.000000e+00  -2.246164e-01  -7.489056e-02
   9   2.000000e+00  -1.321999e-01  -7.489023e-02
  10   2.000000e+00  -1.389243e-01  -7.489022e-02
  11   2.000000e+00  -2.230785e-01  -4.905287e-02
  12   2.000000e+00  -2.237715e-01  -4.905285e-02
  13   2.000000e+00  -1.880438e-01  -4.905263e-02
  14   2.000000e+00  -1.650140e-01  -3.308999e-02
  15   2.000000e+00  -1.628425e-01  -3.308997e-02

Energy not yet converged to 0.000000e+00 Hartree after 49 iters : 
	-3.174229e+01
	-3.174229e+01 9.628277e-08
	-3.174229e+01 1.597660e-07

Done!  Dumping final variables:

Dumping 'C.6.17.21-55-30'...done.
Dumping 'n.6.17.21-55-30'...done.
Dumping 'd.6.17.21-55-30'...done.
Dumping 'Vlocps.6.17.21-55-30'...done.
Dumping 'Vscloc.6.17.21-55-30'...done.
Dumping 'Hsub_evecs.6.17.21-55-30'...done.