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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 14h50 )
- input file -> /tmp/abinit/opt/Test_suite/tutorial_trttddft_1-trttddft_2-trttddft_3/Test_suite/tutorial_trttddft_4/trttddft_4.abi
- output file -> trttddft_4.abo
- root for input files -> trttddft_4i
- root for output files -> trttddft_4o
- 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 = 32
mpw = 274 nfft = 5832 nkpt = 32
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 27 nfftf = 19683
================================================================================
P This job should need less than 6.504 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.072 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 = 32
mpw = 274 nfft = 5832 nkpt = 32
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 27 nfftf = 19683
================================================================================
P This job should need less than 6.504 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.072 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
bandpp1 1
bandpp2 8
ecut 1.80000000E+01 Hartree
- fftalg 512
getwfk1 0
getwfk2 -1
ixc -1012
jdtset 1 2
kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
kptopt 3
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.33414665E+01
P mkmem 32
natom 2
nband 8
nbdbuf 2
ndtset 2
ngfft 18 18 18
ngfftdg 27 27 27
nkpt 32
nstep 20
nsym 48
ntime 100
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 9
pawecutdg 3.60000000E+01 Hartree
prtcurrent 1
prtden 0
prtebands 0
prteig 0
prtwf1 1
prtwf2 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
tolwfr 1.00000000E-20
typat 1 1
useylm 1
wtk 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
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.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: 1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 32, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 274, }
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: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
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)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 267.250 267.222
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-20, tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -11.507041479865 -1.151E+01 3.569E-01 8.906E+00
ETOT 2 -11.527991598363 -2.095E-02 6.654E-06 1.119E+00
ETOT 3 -11.524589292990 3.402E-03 6.675E-05 2.091E-02
ETOT 4 -11.524611318519 -2.203E-05 1.081E-06 2.562E-03
ETOT 5 -11.524606083149 5.235E-06 5.831E-08 1.051E-04
ETOT 6 -11.524605842982 2.402E-07 5.518E-09 2.756E-06
ETOT 7 -11.524605845700 -2.719E-09 1.552E-11 1.828E-07
ETOT 8 -11.524605845155 5.452E-10 1.007E-11 2.849E-10
ETOT 9 -11.524605845158 -2.967E-12 1.943E-14 7.398E-11
ETOT 10 -11.524605845158 1.474E-13 6.847E-15 3.057E-12
ETOT 11 -11.524605845158 4.086E-14 1.842E-16 1.994E-14
ETOT 12 -11.524605845158 -1.066E-14 4.265E-19 2.132E-16
ETOT 13 -11.524605845158 -2.842E-14 8.563E-21 2.407E-16
At SCF step 13 max residual= 8.56E-21 < tolwfr= 1.00E-20 AND nres2 = 2.41E-16 < tolvrs= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.88329531E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.88329531E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.88329531E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3353666, 3.3353666, ]
- [ 3.3353666, 0.0000000, 3.3353666, ]
- [ 3.3353666, 3.3353666, 0.0000000, ]
lattice_lengths: [ 4.71692, 4.71692, 4.71692, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.4209710E+01
convergence: {deltae: -2.842E-14, res2: 2.407E-16, residm: 8.563E-21, diffor: null, }
etotal : -1.15246058E+01
entropy : 0.00000000E+00
fermie : 3.17702168E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.88329531E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.88329531E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.88329531E-06, ]
pressure_GPa: -2.3193E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.50737 2.70433614
2 1.50737 2.72779840
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.277162264006645
Compensation charge over fine fft grid = 0.277165878536634
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.40714 -4.06206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-4.06206 38.63267 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.11447 0.00000 0.00000 0.34919 0.00000 0.00000
0.00000 0.00000 0.00000 -0.11447 0.00000 0.00000 0.34919 0.00000
0.00000 0.00000 0.00000 0.00000 -0.11447 0.00000 0.00000 0.34919
0.00000 0.00000 0.34919 0.00000 0.00000 1.70561 0.00000 0.00000
0.00000 0.00000 0.00000 0.34919 0.00000 0.00000 1.70561 0.00000
0.00000 0.00000 0.00000 0.00000 0.34919 0.00000 0.00000 1.70561
Atom # 2
0.40714 -4.06206 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-4.06206 38.63267 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.11447 0.00000 0.00000 0.34919 0.00000 0.00000
0.00000 0.00000 0.00000 -0.11447 0.00000 0.00000 0.34919 0.00000
0.00000 0.00000 0.00000 0.00000 -0.11447 0.00000 0.00000 0.34919
0.00000 0.00000 0.34919 0.00000 0.00000 1.70561 0.00000 0.00000
0.00000 0.00000 0.00000 0.34919 0.00000 0.00000 1.70561 0.00000
0.00000 0.00000 0.00000 0.00000 0.34919 0.00000 0.00000 1.70561
Augmentation waves occupancies Rhoij:
Atom # 1
1.74569 0.02023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02023 0.00030 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.53927 0.00000 0.00000 0.04186 0.00000 0.00000
0.00000 0.00000 0.00000 1.53927 0.00000 0.00000 0.04186 0.00000
0.00000 0.00000 0.00000 0.00000 1.53927 0.00000 0.00000 0.04186
0.00000 0.00000 0.04186 0.00000 0.00000 0.00132 0.00000 0.00000
0.00000 0.00000 0.00000 0.04186 0.00000 0.00000 0.00132 0.00000
0.00000 0.00000 0.00000 0.00000 0.04186 0.00000 0.00000 0.00132
Atom # 2
1.74569 0.02023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02023 0.00030 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.53927 0.00000 0.00000 0.04186 0.00000 0.00000
0.00000 0.00000 0.00000 1.53927 0.00000 0.00000 0.04186 0.00000
0.00000 0.00000 0.00000 0.00000 1.53927 0.00000 0.00000 0.04186
0.00000 0.00000 0.04186 0.00000 0.00000 0.00132 0.00000 0.00000
0.00000 0.00000 0.00000 0.04186 0.00000 0.00000 0.00132 0.00000
0.00000 0.00000 0.00000 0.00000 0.04186 0.00000 0.00000 0.00132
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.851E-22; max= 85.626E-22
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.88250000000000 0.88250000000000 0.88250000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 6.670733249086 6.670733249086 6.670733249086 bohr
= 3.530000000000 3.530000000000 3.530000000000 angstroms
Fermi (or HOMO) energy (hartree) = 0.31770 Average Vxc (hartree)= -0.50668
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 6.99987573877053E+00
hartree : 9.52057745292542E-01
xc : -4.31456540596712E+00
Ewald energy : -1.29204340044738E+01
psp_core : 9.49042079795653E-01
local_psp : -4.61834477108033E+00
spherical_terms : 1.42776278010798E+00
total_energy : -1.15246058375546E+01
total_energy_eV : -3.13600473280895E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 3.97528564016438E-01
Ewald energy : -1.29204340044738E+01
psp_core : 9.49042079795653E-01
xc_dc : -7.22244018910686E-01
spherical_terms : 7.71501534414468E-01
total_energy_dc : -1.15246058451580E+01
total_energy_dc_eV : -3.13600473487793E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.88329531E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.88329531E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.88329531E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.3193E-01 GPa]
- sigma(1 1)= 2.31934516E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.31934516E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.31934516E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: 1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 32, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 274, }
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/=0, take file _WFK from output of DATASET 1.
---------------------------------------------------------------------------
---------------- 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_4o_DS1_WFK
------------------------- Starting propagation ------------------------
--- Iteration 1
Total energy = -11.524606 Ha
Integrated density (ie. total nb of electrons) = 8.0000036123
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.33 0.33
--- Iteration 2
Total energy = -11.524606 Ha
Integrated density (ie. total nb of electrons) = 8.0000036122
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 3
Total energy = -11.524606 Ha
Integrated density (ie. total nb of electrons) = 8.0000036122
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 4
Total energy = -11.524606 Ha
Integrated density (ie. total nb of electrons) = 8.0000036122
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 5
Total energy = -11.524606 Ha
Integrated density (ie. total nb of electrons) = 8.0000036122
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 6
Total energy = -11.524606 Ha
Integrated density (ie. total nb of electrons) = 8.0000036121
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 7
Total energy = -11.524606 Ha
Integrated density (ie. total nb of electrons) = 8.0000036121
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 8
Total energy = -11.524606 Ha
Integrated density (ie. total nb of electrons) = 8.0000036121
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 9
Total energy = -11.524606 Ha
Integrated density (ie. total nb of electrons) = 8.0000036120
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 10
Total energy = -11.524606 Ha
Integrated density (ie. total nb of electrons) = 8.0004792368
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 11
Total energy = -11.485527 Ha
Integrated density (ie. total nb of electrons) = 8.0004788799
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 12
Total energy = -11.485530 Ha
Integrated density (ie. total nb of electrons) = 8.0004785321
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 13
Total energy = -11.485534 Ha
Integrated density (ie. total nb of electrons) = 8.0004781944
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 14
Total energy = -11.485537 Ha
Integrated density (ie. total nb of electrons) = 8.0004778668
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 15
Total energy = -11.485540 Ha
Integrated density (ie. total nb of electrons) = 8.0004775476
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 16
Total energy = -11.485543 Ha
Integrated density (ie. total nb of electrons) = 8.0004772353
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 17
Total energy = -11.485546 Ha
Integrated density (ie. total nb of electrons) = 8.0004769288
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 18
Total energy = -11.485549 Ha
Integrated density (ie. total nb of electrons) = 8.0004766277
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 19
Total energy = -11.485552 Ha
Integrated density (ie. total nb of electrons) = 8.0004763318
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 20
Total energy = -11.485554 Ha
Integrated density (ie. total nb of electrons) = 8.0004760408
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 21
Total energy = -11.485557 Ha
Integrated density (ie. total nb of electrons) = 8.0004757541
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 22
Total energy = -11.485559 Ha
Integrated density (ie. total nb of electrons) = 8.0004754715
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 23
Total energy = -11.485562 Ha
Integrated density (ie. total nb of electrons) = 8.0004751927
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 24
Total energy = -11.485564 Ha
Integrated density (ie. total nb of electrons) = 8.0004749176
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 25
Total energy = -11.485567 Ha
Integrated density (ie. total nb of electrons) = 8.0004746462
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 26
Total energy = -11.485569 Ha
Integrated density (ie. total nb of electrons) = 8.0004743782
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 27
Total energy = -11.485572 Ha
Integrated density (ie. total nb of electrons) = 8.0004741134
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 28
Total energy = -11.485574 Ha
Integrated density (ie. total nb of electrons) = 8.0004738518
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 29
Total energy = -11.485576 Ha
Integrated density (ie. total nb of electrons) = 8.0004735935
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 30
Total energy = -11.485578 Ha
Integrated density (ie. total nb of electrons) = 8.0004733385
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 31
Total energy = -11.485580 Ha
Integrated density (ie. total nb of electrons) = 8.0004730868
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 32
Total energy = -11.485582 Ha
Integrated density (ie. total nb of electrons) = 8.0004728384
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 33
Total energy = -11.485584 Ha
Integrated density (ie. total nb of electrons) = 8.0004725932
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 34
Total energy = -11.485586 Ha
Integrated density (ie. total nb of electrons) = 8.0004723511
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 35
Total energy = -11.485588 Ha
Integrated density (ie. total nb of electrons) = 8.0004721120
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 36
Total energy = -11.485590 Ha
Integrated density (ie. total nb of electrons) = 8.0004718758
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 37
Total energy = -11.485592 Ha
Integrated density (ie. total nb of electrons) = 8.0004716422
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 38
Total energy = -11.485594 Ha
Integrated density (ie. total nb of electrons) = 8.0004714112
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 39
Total energy = -11.485596 Ha
Integrated density (ie. total nb of electrons) = 8.0004711824
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 40
Total energy = -11.485598 Ha
Integrated density (ie. total nb of electrons) = 8.0004709563
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 41
Total energy = -11.485600 Ha
Integrated density (ie. total nb of electrons) = 8.0004707336
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 42
Total energy = -11.485602 Ha
Integrated density (ie. total nb of electrons) = 8.0004705151
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 43
Total energy = -11.485604 Ha
Integrated density (ie. total nb of electrons) = 8.0004703001
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 44
Total energy = -11.485605 Ha
Integrated density (ie. total nb of electrons) = 8.0004700866
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 45
Total energy = -11.485607 Ha
Integrated density (ie. total nb of electrons) = 8.0004698727
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 46
Total energy = -11.485609 Ha
Integrated density (ie. total nb of electrons) = 8.0004696586
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 47
Total energy = -11.485611 Ha
Integrated density (ie. total nb of electrons) = 8.0004694465
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 48
Total energy = -11.485612 Ha
Integrated density (ie. total nb of electrons) = 8.0004692385
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 49
Total energy = -11.485614 Ha
Integrated density (ie. total nb of electrons) = 8.0004690337
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 50
Total energy = -11.485616 Ha
Integrated density (ie. total nb of electrons) = 8.0004688290
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 51
Total energy = -11.485618 Ha
Integrated density (ie. total nb of electrons) = 8.0004686215
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 52
Total energy = -11.485619 Ha
Integrated density (ie. total nb of electrons) = 8.0004684109
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 53
Total energy = -11.485621 Ha
Integrated density (ie. total nb of electrons) = 8.0004681999
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 54
Total energy = -11.485623 Ha
Integrated density (ie. total nb of electrons) = 8.0004679923
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 55
Total energy = -11.485624 Ha
Integrated density (ie. total nb of electrons) = 8.0004677902
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 56
Total energy = -11.485626 Ha
Integrated density (ie. total nb of electrons) = 8.0004675942
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 57
Total energy = -11.485627 Ha
Integrated density (ie. total nb of electrons) = 8.0004674034
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 58
Total energy = -11.485629 Ha
Integrated density (ie. total nb of electrons) = 8.0004672160
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.26 0.27
--- Iteration 59
Total energy = -11.485630 Ha
Integrated density (ie. total nb of electrons) = 8.0004670302
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.27 0.27
--- Iteration 60
Total energy = -11.485632 Ha
Integrated density (ie. total nb of electrons) = 8.0004668442
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 61
Total energy = -11.485633 Ha
Integrated density (ie. total nb of electrons) = 8.0004666568
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.26 0.26
--- Iteration 62
Total energy = -11.485635 Ha
Integrated density (ie. total nb of electrons) = 8.0004664680
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.26 0.26
--- Iteration 63
Total energy = -11.485636 Ha
Integrated density (ie. total nb of electrons) = 8.0004662788
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 64
Total energy = -11.485638 Ha
Integrated density (ie. total nb of electrons) = 8.0004660905
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 65
Total energy = -11.485639 Ha
Integrated density (ie. total nb of electrons) = 8.0004659041
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 66
Total energy = -11.485641 Ha
Integrated density (ie. total nb of electrons) = 8.0004657197
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.27 0.27
--- Iteration 67
Total energy = -11.485642 Ha
Integrated density (ie. total nb of electrons) = 8.0004655368
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.26 0.26
--- Iteration 68
Total energy = -11.485643 Ha
Integrated density (ie. total nb of electrons) = 8.0004653547
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 69
Total energy = -11.485645 Ha
Integrated density (ie. total nb of electrons) = 8.0004651732
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 70
Total energy = -11.485646 Ha
Integrated density (ie. total nb of electrons) = 8.0004649923
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.26 0.26
--- Iteration 71
Total energy = -11.485648 Ha
Integrated density (ie. total nb of electrons) = 8.0004648120
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 72
Total energy = -11.485649 Ha
Integrated density (ie. total nb of electrons) = 8.0004646324
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.26 0.26
--- Iteration 73
Total energy = -11.485650 Ha
Integrated density (ie. total nb of electrons) = 8.0004644537
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 74
Total energy = -11.485652 Ha
Integrated density (ie. total nb of electrons) = 8.0004642767
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.26 0.26
--- Iteration 75
Total energy = -11.485653 Ha
Integrated density (ie. total nb of electrons) = 8.0004641023
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 76
Total energy = -11.485654 Ha
Integrated density (ie. total nb of electrons) = 8.0004639307
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 77
Total energy = -11.485656 Ha
Integrated density (ie. total nb of electrons) = 8.0004637610
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 78
Total energy = -11.485657 Ha
Integrated density (ie. total nb of electrons) = 8.0004635907
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.26 0.26
--- Iteration 79
Total energy = -11.485658 Ha
Integrated density (ie. total nb of electrons) = 8.0004634173
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 80
Total energy = -11.485659 Ha
Integrated density (ie. total nb of electrons) = 8.0004632393
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 81
Total energy = -11.485661 Ha
Integrated density (ie. total nb of electrons) = 8.0004630578
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 82
Total energy = -11.485662 Ha
Integrated density (ie. total nb of electrons) = 8.0004628761
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 83
Total energy = -11.485663 Ha
Integrated density (ie. total nb of electrons) = 8.0004626980
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 84
Total energy = -11.485665 Ha
Integrated density (ie. total nb of electrons) = 8.0004625254
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 85
Total energy = -11.485666 Ha
Integrated density (ie. total nb of electrons) = 8.0004623576
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 86
Total energy = -11.485667 Ha
Integrated density (ie. total nb of electrons) = 8.0004621917
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 87
Total energy = -11.485668 Ha
Integrated density (ie. total nb of electrons) = 8.0004620247
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 88
Total energy = -11.485670 Ha
Integrated density (ie. total nb of electrons) = 8.0004618554
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 89
Total energy = -11.485671 Ha
Integrated density (ie. total nb of electrons) = 8.0004616846
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 90
Total energy = -11.485672 Ha
Integrated density (ie. total nb of electrons) = 8.0004615142
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 91
Total energy = -11.485673 Ha
Integrated density (ie. total nb of electrons) = 8.0004613452
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 92
Total energy = -11.485673 Ha
Integrated density (ie. total nb of electrons) = 8.0004611777
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 93
Total energy = -11.485673 Ha
Integrated density (ie. total nb of electrons) = 8.0004610113
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 94
Total energy = -11.485674 Ha
Integrated density (ie. total nb of electrons) = 8.0004608456
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 95
Total energy = -11.485674 Ha
Integrated density (ie. total nb of electrons) = 8.0004606812
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 96
Total energy = -11.485675 Ha
Integrated density (ie. total nb of electrons) = 8.0004605188
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 97
Total energy = -11.485675 Ha
Integrated density (ie. total nb of electrons) = 8.0004603589
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 98
Total energy = -11.485676 Ha
Integrated density (ie. total nb of electrons) = 8.0004602016
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 99
Total energy = -11.485677 Ha
Integrated density (ie. total nb of electrons) = 8.0004600466
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
--- Iteration 100
Total energy = -11.485678 Ha
Integrated density (ie. total nb of electrons) = 8.0004598934
Fermi (or HOMO) energy (hartree) = 0.00000 Average Vxc (hartree)= 0.00000
Eigenvalues (hartree) for nkpt= 32 k points:
kpt# 1, nband= 8, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.18841 -0.01791 0.13138 0.19924 0.60816 0.80818 0.86151 0.88783
prteigrs : prtvol=0 or 1, do not print more k-points.
- Time - cpu, wall (sec): 0.25 0.25
---------------------------------------------------------------------------
---------------- Finished real-time time dependent DFT ----------------
---------------------------------------------------------------------------
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.6707332491E+00 6.6707332491E+00 6.6707332491E+00 Bohr
amu 1.20110000E+01
bandpp1 1
bandpp2 8
ecut 1.80000000E+01 Hartree
etotal1 -1.1524605845E+01
etotal2 0.0000000000E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getwfk1 0
getwfk2 -1
ixc -1012
jdtset 1 2
kpt -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
kptopt 3
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 1.33414665E+01
P mkmem 32
natom 2
nband 8
nbdbuf 2
ndtset 2
ngfft 18 18 18
ngfftdg 27 27 27
nkpt 32
nstep 20
nsym 48
ntime 100
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
0.000000 0.000000
optdriver1 0
optdriver2 9
pawecutdg 3.60000000E+01 Hartree
prtcurrent 1
prtden 0
prtebands 0
prteig 0
prtwf1 1
prtwf2 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
strten1 7.8832953067E-06 7.8832953067E-06 7.8832953067E-06
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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
tolwfr 1.00000000E-20
typat 1 1
useylm 1
wtk 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
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
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [2] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [3] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [4] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
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