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.Version 10.3.6.9 of ABINIT, released Apr 2025.
.(MPI version, prepared for a x86_64_linux_gnu9.1 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Wed 14 May 2025.
- ( at 14h44 )
- input file -> /tmp/abinit/opt/Test_suite/tutorial_trttddft_1-trttddft_2-trttddft_3/Test_suite/tutorial_trttddft_1-trttddft_2-trttddft_3/trttddft_3.abi
- output file -> trttddft_3.abo
- root for input files -> trttddft_3i
- root for output files -> trttddft_3o
- inpspheads : Reading pseudopotential header in XML form from
- /cea/home/abinit/abinit/REPOSITORY/BRIEUC/abinit/gitlab/tests/Pspdir/Psdj_paw_pw_std/C.xml
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 28
mpw = 282 nfft = 5832 nkpt = 28
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 27 nfftf = 19683
================================================================================
P This job should need less than 6.350 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.966 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 28
mpw = 282 nfft = 5832 nkpt = 28
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 27 nfftf = 19683
================================================================================
P This job should need less than 6.350 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.966 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 28
mpw = 282 nfft = 5832 nkpt = 28
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 27 nfftf = 19683
================================================================================
P This job should need less than 6.350 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.966 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 28
mpw = 282 nfft = 5832 nkpt = 28
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 27 nfftf = 19683
================================================================================
P This job should need less than 6.350 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.966 Mbytes ; DEN or POT disk file : 0.152 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 1
-
-outvars: echo values of preprocessed input variables --------
acell 6.6707332491E+00 6.6707332491E+00 6.6707332491E+00 Bohr
amu 1.20110000E+01
bandpp 8
dtele1 5.00000000E-02
dtele2 1.00000000E-01
dtele3 1.50000000E-01
dtele4 2.00000000E-01
ecut 1.80000000E+01 Hartree
- fftalg 512
ixc -1012
jdtset 1 2 3 4
kpt -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kptrlatt 6 -6 6 -6 6 6 -6 -6 6
kptrlen 4.00243995E+01
P mkmem 28
natom 2
nband 8
nbdbuf 2
ndtset 4
ngfft 18 18 18
ngfftdg 27 27 27
nkpt 28
nstep 20
nsym 48
ntime1 200
ntime2 100
ntime3 67
ntime4 50
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
optdriver 9
pawecutdg 3.60000000E+01 Hartree
prtden 0
prtebands 0
prteig 0
prtwf 0
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 227
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolvrs 1.00000000E-10
typat 1 1
useylm 1
wtk 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
8.8250000000E-01 8.8250000000E-01 8.8250000000E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6676833123E+00 1.6676833123E+00 1.6676833123E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: 1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 28, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 282, }
cutoff_energies: {ecut: 18.0, pawecutdg: 36.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 9, }
...
mkfilename: getwfk from: trttddft_1o_WFK
---------------------------------------------------------------------------
---------------- Starting real-time time dependent DFT ----------------
---------------------------------------------------------------------------
--------------------------- Initialization ----------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3353666 3.3353666 G(1)= -0.1499086 0.1499086 0.1499086
R(2)= 3.3353666 0.0000000 3.3353666 G(2)= 0.1499086 -0.1499086 0.1499086
R(3)= 3.3353666 3.3353666 0.0000000 G(3)= 0.1499086 0.1499086 -0.1499086
Unit cell volume ucvol= 7.4209710E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 18.000 => boxcut(ratio)= 2.00424
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 36.000 => boxcut(ratio)= 2.04381
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /cea/home/abinit/abinit/REPOSITORY/BRIEUC/abinit/gitlab/tests/Pspdir/Psdj_paw_pw_std/C.xml
- pspatm: opening atomic psp file /cea/home/abinit/abinit/REPOSITORY/BRIEUC/abinit/gitlab/tests/Pspdir/Psdj_paw_pw_std/C.xml
- pspatm : Reading pseudopotential header in XML form from /cea/home/abinit/abinit/REPOSITORY/BRIEUC/abinit/gitlab/tests/Pspdir/Psdj_paw_pw_std/C.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.50736703
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.94549E-03 BB= 0.56729E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.30052589
mmax= 2001
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1756 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
7.04281371E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
------------------- Reading initial wavefunctions -------------------
-inwffil : will read wavefunctions from disk file trttddft_1o_WFK
------------------------- Starting propagation ------------------------
--- Iteration 1
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.30 0.30
--- Iteration 2
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 3
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 4
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 5
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 6
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 7
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 8
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 9
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 10
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 11
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 12
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 13
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 14
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 15
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 16
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 17
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 18
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 19
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 20
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 21
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 22
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 23
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 24
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 25
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 26
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 27
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 28
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 29
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 30
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 31
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 32
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 33
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 34
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 35
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 36
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 37
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 38
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 39
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 40
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 41
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 42
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 43
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 44
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 45
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 46
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 47
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 48
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 49
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 50
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 51
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 52
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 53
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 54
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 55
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 56
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 57
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 58
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 59
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 60
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 61
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 62
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 63
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 64
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 65
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 66
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 67
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 68
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 69
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 70
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 71
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 72
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 73
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 74
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 75
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 76
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 77
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 78
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 79
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 80
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 81
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 82
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 83
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 84
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 85
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 86
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 87
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 88
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 89
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 90
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 91
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 92
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 93
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 94
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 95
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 96
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 97
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 98
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 99
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 100
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 101
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 102
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 103
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 104
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 105
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 106
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 107
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 108
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 109
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 110
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 111
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 112
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 113
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 114
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 115
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 116
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 117
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 118
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 119
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 120
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 121
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 122
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 123
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 124
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 125
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 126
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 127
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 128
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 129
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 130
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 131
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 132
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 133
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 134
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 135
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 136
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 137
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 138
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 139
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 140
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 141
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 142
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 143
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 144
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 145
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 146
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.23
--- Iteration 147
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 148
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 149
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 150
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 151
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 152
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 153
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 154
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 155
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 156
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 157
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 158
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 159
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 160
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 161
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 162
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 163
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 164
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 165
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 166
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 167
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 168
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 169
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 170
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 171
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 172
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 173
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 174
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 175
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 176
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 177
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 178
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 179
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 180
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 181
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 182
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 183
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 184
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 185
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 186
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 187
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035484
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 188
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035484
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 189
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035484
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 190
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035484
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 191
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035484
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 192
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035484
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 193
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035484
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 194
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035484
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 195
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035484
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 196
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035484
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 197
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035484
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 198
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035484
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 199
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035484
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 200
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035484
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
---------------------------------------------------------------------------
---------------- Finished real-time time dependent DFT ----------------
---------------------------------------------------------------------------
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: 1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 28, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 282, }
cutoff_energies: {ecut: 18.0, pawecutdg: 36.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 9, }
...
mkfilename: getwfk from: trttddft_1o_WFK
---------------------------------------------------------------------------
---------------- Starting real-time time dependent DFT ----------------
---------------------------------------------------------------------------
--------------------------- Initialization ----------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3353666 3.3353666 G(1)= -0.1499086 0.1499086 0.1499086
R(2)= 3.3353666 0.0000000 3.3353666 G(2)= 0.1499086 -0.1499086 0.1499086
R(3)= 3.3353666 3.3353666 0.0000000 G(3)= 0.1499086 0.1499086 -0.1499086
Unit cell volume ucvol= 7.4209710E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 18.000 => boxcut(ratio)= 2.00424
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 36.000 => boxcut(ratio)= 2.04381
--------------------------------------------------------------------------------
------------------- Reading initial wavefunctions -------------------
-inwffil : will read wavefunctions from disk file trttddft_1o_WFK
------------------------- Starting propagation ------------------------
--- Iteration 1
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.30 0.30
--- Iteration 2
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035485
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 3
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035484
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 4
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035484
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 5
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035484
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 6
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035484
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 7
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035483
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 8
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035483
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 9
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035483
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 10
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035483
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 11
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035482
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 12
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035482
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 13
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035482
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 14
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035481
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 15
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035481
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 16
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035481
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 17
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035481
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 18
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035480
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 19
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035480
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 20
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035480
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 21
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035479
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 22
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035479
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 23
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035479
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 24
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035479
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 25
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035478
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 26
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035478
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 27
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035478
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 28
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035477
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 29
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035477
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 30
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035477
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 31
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035477
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 32
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035476
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 33
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035476
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 34
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035476
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 35
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035476
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 36
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035475
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 37
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035475
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 38
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035475
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 39
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035474
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 40
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035474
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 41
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035474
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 42
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035474
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 43
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035473
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 44
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035473
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 45
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035473
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 46
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035472
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 47
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035472
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 48
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035472
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 49
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035472
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 50
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035471
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 51
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035471
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 52
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035471
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 53
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035471
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 54
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035470
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 55
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035470
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 56
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035470
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 57
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035469
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 58
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035469
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 59
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035469
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 60
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035469
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 61
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035468
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 62
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035468
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 63
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035468
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 64
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035467
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 65
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035467
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 66
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035467
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 67
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035467
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 68
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035466
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 69
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035466
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 70
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035466
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 71
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035465
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 72
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035465
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 73
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035465
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 74
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035465
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 75
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035464
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 76
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035464
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 77
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035464
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 78
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035464
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 79
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035463
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 80
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035463
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 81
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035463
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 82
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035462
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 83
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035462
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 84
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035462
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 85
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035462
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 86
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035461
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 87
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035461
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 88
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035461
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 89
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035460
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 90
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035460
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 91
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035460
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 92
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035460
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 93
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035459
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 94
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035459
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 95
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035459
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 96
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035459
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 97
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035458
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 98
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035458
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 99
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035458
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 100
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035457
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
---------------------------------------------------------------------------
---------------- Finished real-time time dependent DFT ----------------
---------------------------------------------------------------------------
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: 1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 28, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 282, }
cutoff_energies: {ecut: 18.0, pawecutdg: 36.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 9, }
...
mkfilename: getwfk from: trttddft_1o_WFK
---------------------------------------------------------------------------
---------------- Starting real-time time dependent DFT ----------------
---------------------------------------------------------------------------
--------------------------- Initialization ----------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3353666 3.3353666 G(1)= -0.1499086 0.1499086 0.1499086
R(2)= 3.3353666 0.0000000 3.3353666 G(2)= 0.1499086 -0.1499086 0.1499086
R(3)= 3.3353666 3.3353666 0.0000000 G(3)= 0.1499086 0.1499086 -0.1499086
Unit cell volume ucvol= 7.4209710E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 18.000 => boxcut(ratio)= 2.00424
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 36.000 => boxcut(ratio)= 2.04381
--------------------------------------------------------------------------------
------------------- Reading initial wavefunctions -------------------
-inwffil : will read wavefunctions from disk file trttddft_1o_WFK
------------------------- Starting propagation ------------------------
--- Iteration 1
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035482
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.29 0.29
--- Iteration 2
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035479
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 3
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035476
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 4
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035473
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 5
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035469
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 6
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035466
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 7
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035463
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 8
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035460
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 9
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035457
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 10
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035454
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 11
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035450
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 12
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035447
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 13
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035444
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 14
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035441
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 15
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035438
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 16
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035434
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 17
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035431
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 18
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035428
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 19
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035425
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 20
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035422
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 21
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035419
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 22
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035415
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 23
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035412
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 24
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035409
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 25
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035406
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 26
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035403
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 27
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035399
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 28
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035396
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 29
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035393
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 30
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035390
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 31
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035387
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 32
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035384
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 33
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035380
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 34
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035377
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 35
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035374
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 36
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035371
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 37
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035368
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 38
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035364
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 39
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035361
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 40
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035358
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 41
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035355
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 42
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035352
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 43
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035349
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 44
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035345
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 45
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035342
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 46
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035339
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 47
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035336
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 48
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035333
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 49
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035329
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 50
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035326
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 51
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035323
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 52
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035320
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 53
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035317
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 54
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035314
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 55
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035310
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 56
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035307
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 57
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035304
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 58
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035301
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 59
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035298
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 60
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035294
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 61
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035291
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 62
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035288
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 63
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035285
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 64
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035282
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 65
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035279
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 66
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035275
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 67
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035272
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
---------------------------------------------------------------------------
---------------- Finished real-time time dependent DFT ----------------
---------------------------------------------------------------------------
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: 1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 28, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 282, }
cutoff_energies: {ecut: 18.0, pawecutdg: 36.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 9, }
...
mkfilename: getwfk from: trttddft_1o_WFK
---------------------------------------------------------------------------
---------------- Starting real-time time dependent DFT ----------------
---------------------------------------------------------------------------
--------------------------- Initialization ----------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3353666 3.3353666 G(1)= -0.1499086 0.1499086 0.1499086
R(2)= 3.3353666 0.0000000 3.3353666 G(2)= 0.1499086 -0.1499086 0.1499086
R(3)= 3.3353666 3.3353666 0.0000000 G(3)= 0.1499086 0.1499086 -0.1499086
Unit cell volume ucvol= 7.4209710E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 18.000 => boxcut(ratio)= 2.00424
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 36.000 => boxcut(ratio)= 2.04381
--------------------------------------------------------------------------------
------------------- Reading initial wavefunctions -------------------
-inwffil : will read wavefunctions from disk file trttddft_1o_WFK
------------------------- Starting propagation ------------------------
--- Iteration 1
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035467
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.29 0.29
--- Iteration 2
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035450
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 3
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035432
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 4
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035414
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 5
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035396
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 6
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035378
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 7
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035361
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 8
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035347
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 9
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000035390
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 10
Total energy = -11.527561 Ha
Integrated density (ie. total nb of electrons) = 8.0000036189
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 11
Total energy = -11.527559 Ha
Integrated density (ie. total nb of electrons) = 8.0000047368
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 12
Total energy = -11.527540 Ha
Integrated density (ie. total nb of electrons) = 8.0000202541
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 13
Total energy = -11.527269 Ha
Integrated density (ie. total nb of electrons) = 8.0002371218
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 14
Total energy = -11.523487 Ha
Integrated density (ie. total nb of electrons) = 8.0032899734
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 15
Total energy = -11.470214 Ha
Integrated density (ie. total nb of electrons) = 8.0465218112
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 16
Total energy = -10.715404 Ha
Integrated density (ie. total nb of electrons) = 8.6615268219
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.22 0.22
--- Iteration 17
Total energy = 0.020971 Ha
Integrated density (ie. total nb of electrons) = 17.3449206141
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 8, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.38952 0.27506 0.31786 0.34829 0.59404 0.67310 0.67501 0.90388
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !ERROR
src_file: m_rttddft_driver.F90
src_line: 172
mpi_rank: 0
message: |
The integrated density has changed by more than 10%!
The integration is unstable, you should probably decrease the timestep dtele.
...
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