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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 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 : Fri 13 Sep 2024.
- ( at 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t01/t01.abi
- output file -> t01.abo
- root for input files -> t01i
- root for output files -> t01o
DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 64 mpssoang = 3 mqgrid = 3001
natom = 8 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 16 mffmem = 1 mkmem = 1
mpw = 332 nfft = 16384 nkpt = 1
For the susceptibility and dielectric matrices, or tddft :
mgfft = 48 nbnd_in_blk= 6 nfft = 4800 npw = 349
================================================================================
P This job should need less than 9.996 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.083 Mbytes ; DEN or POT disk file : 0.127 Mbytes.
================================================================================
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 64 mpssoang = 3 mqgrid = 3001
natom = 8 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 16 mffmem = 1 mkmem = 1
mpw = 332 nfft = 16384 nkpt = 1
For the susceptibility and dielectric matrices, or tddft :
mgfft = 48 nbnd_in_blk= 6 nfft = 4800 npw = 349
================================================================================
P This job should need less than 9.996 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.083 Mbytes ; DEN or POT disk file : 0.127 Mbytes.
================================================================================
DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 64 mpssoang = 3 mqgrid = 3001
natom = 8 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 16 mffmem = 1 mkmem = 1
mpw = 332 nfft = 16384 nkpt = 1
For the susceptibility and dielectric matrices, or tddft :
mgfft = 48 nbnd_in_blk= 6 nfft = 4800 npw = 349
================================================================================
P This job should need less than 9.996 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.083 Mbytes ; DEN or POT disk file : 0.127 Mbytes.
================================================================================
DATASET 4 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 64 mpssoang = 3 mqgrid = 3001
natom = 8 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 16 mffmem = 1 mkmem = 1
mpw = 332 nfft = 16384 nkpt = 1
For the susceptibility and dielectric matrices, or tddft :
mgfft = 48 nbnd_in_blk= 6 nfft = 4800 npw = 349
================================================================================
P This job should need less than 9.996 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.083 Mbytes ; DEN or POT disk file : 0.127 Mbytes.
================================================================================
DATASET 5 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 64 mpssoang = 3 mqgrid = 3001
natom = 8 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 16 mffmem = 1 mkmem = 1
mpw = 332 nfft = 16384 nkpt = 1
For the susceptibility and dielectric matrices, or tddft :
mgfft = 48 nbnd_in_blk= 6 nfft = 4800 npw = 349
================================================================================
P This job should need less than 9.996 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.083 Mbytes ; DEN or POT disk file : 0.127 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0000000000E+01 1.0000000000E+01 5.0000000000E+01 Bohr
amu 2.80855000E+01
diecut 1.20000000E+00 Hartree
diegap 2.00000000E-01 Hartree
ecut 2.00000000E+00 Hartree
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
iprcel 45
istwfk 4
ixc 3
jdtset 1 2 3 4 5
kpt 0.00000000E+00 0.00000000E+00 5.00000000E-01
kptopt 0
P mkmem 1
natom 8
nband 16
ndtset 5
ngfft 16 16 64
nkpt 1
nstep1 30
nstep2 15
nstep3 15
nstep4 15
nstep5 15
nsym 1
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000
qprtrb1 0 0 0
qprtrb2 0 0 1
qprtrb3 0 0 1
qprtrb4 0 0 1
qprtrb5 0 0 1
spgroup 1
tolwfr 1.00000000E-22
typat 1 1 1 1 1 1 1 1
vprtrb1 0.00000000E+00 0.00000000E+00 Hartree
vprtrb2 1.00000000E+02 0.00000000E+00 Hartree
vprtrb3 1.00000000E+01 0.00000000E+00 Hartree
vprtrb4 1.00000000E+00 0.00000000E+00 Hartree
vprtrb5 -1.00000000E+01 0.00000000E+00 Hartree
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.3229430215E+00
0.0000000000E+00 0.0000000000E+00 6.6147151074E+00
0.0000000000E+00 0.0000000000E+00 7.9376581288E+00
0.0000000000E+00 0.0000000000E+00 1.3229430215E+01
0.0000000000E+00 0.0000000000E+00 1.4552373236E+01
0.0000000000E+00 0.0000000000E+00 1.9844145322E+01
0.0000000000E+00 0.0000000000E+00 2.1167088344E+01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.5000000000E+00
0.0000000000E+00 0.0000000000E+00 1.2500000000E+01
0.0000000000E+00 0.0000000000E+00 1.5000000000E+01
0.0000000000E+00 0.0000000000E+00 2.5000000000E+01
0.0000000000E+00 0.0000000000E+00 2.7500000000E+01
0.0000000000E+00 0.0000000000E+00 3.7500000000E+01
0.0000000000E+00 0.0000000000E+00 4.0000000000E+01
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-02
0.0000000000E+00 0.0000000000E+00 2.5000000000E-01
0.0000000000E+00 0.0000000000E+00 3.0000000000E-01
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 0.0000000000E+00 5.5000000000E-01
0.0000000000E+00 0.0000000000E+00 7.5000000000E-01
0.0000000000E+00 0.0000000000E+00 8.0000000000E-01
znucl 14.00000
================================================================================
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.
chkinp: Checking input parameters for consistency, jdtset= 5.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 8, nkpt: 1, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 332, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 50.0000000 G(3)= 0.0000000 0.0000000 0.0200000
Unit cell volume ucvol= 5.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 64
ecut(hartree)= 2.000 => boxcut(ratio)= 2.01062
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14si.Hamann_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/14si.Hamann_mod
- Si psp produced from Hamann's atompp on 14 Feb 1990 ( !! OLD, for tests only )
- 14.00000 4.00000 900214 znucl, zion, pspdat
5 3 2 0 770 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
1.000000E-06 2.357045E-02 r1 and al (Hamman grid)
0 0.000 0.000 0 1.0529960 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 1 1.2715070 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 1 1.2715070 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 28.17357484
--- l ekb(1:nproj) -->
1 -2.083263
2 -1.959803
pspatm: atomic psp has been read and splines computed
7.21243516E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 664.000 664.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-22, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -26.439093879375 -2.644E+01 1.025E-02 5.436E+01
ETOT 2 -26.592796984198 -1.537E-01 1.204E-06 1.731E+01
ETOT 3 -26.593111533460 -3.145E-04 7.218E-05 2.004E+01
ETOT 4 -26.599887359881 -6.776E-03 2.938E-05 4.456E-02
ETOT 5 -26.599931939657 -4.458E-05 2.754E-07 1.773E-02
ETOT 6 -26.599967235871 -3.530E-05 6.073E-08 1.086E-03
ETOT 7 -26.599969451236 -2.215E-06 6.352E-09 1.015E-03
ETOT 8 -26.599969834882 -3.836E-07 6.763E-10 1.522E-04
ETOT 9 -26.599969894698 -5.982E-08 1.003E-10 7.664E-07
ETOT 10 -26.599969894915 -2.174E-10 2.273E-12 4.825E-07
ETOT 11 -26.599969895133 -2.176E-10 7.332E-13 1.412E-07
ETOT 12 -26.599969895202 -6.933E-11 8.493E-14 1.547E-09
ETOT 13 -26.599969895202 -3.588E-13 9.285E-16 1.759E-10
ETOT 14 -26.599969895203 -4.903E-13 1.611E-16 3.094E-12
ETOT 15 -26.599969895203 3.695E-13 1.016E-17 4.435E-13
ETOT 16 -26.599969895203 -1.030E-13 1.391E-18 1.611E-13
ETOT 17 -26.599969895202 3.268E-13 1.986E-19 9.914E-15
ETOT 18 -26.599969895203 -3.837E-13 1.503E-20 1.344E-15
ETOT 19 -26.599969895203 1.101E-13 9.387E-22 1.043E-17
ETOT 20 -26.599969895202 3.446E-13 9.364E-23 5.725E-18
At SCF step 20 max residual= 9.36E-23 < tolwfr= 1.00E-22 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.12986279E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.12986279E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.52556365E-03 sigma(2 1)= 1.80714022E-15
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 50.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 50.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.0000000E+03
convergence: {deltae: 3.446E-13, res2: 5.725E-18, residm: 9.364E-23, diffor: null, }
etotal : -2.65999699E+01
entropy : 0.00000000E+00
fermie : -2.16518912E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.12986279E-04, 1.80714022E-15, 0.00000000E+00, ]
- [ 1.80714022E-15, 3.12986279E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.52556365E-03, ]
pressure_GPa: 1.8629E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-02, Si]
- [ 0.0000E+00, 0.0000E+00, 2.5000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 3.0000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 5.5000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 7.5000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 8.0000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -7.98822971E-12, 5.41481818E-12, -1.39442274E+00, ]
- [ -8.00821738E-12, 5.42827760E-12, 1.39442274E+00, ]
- [ 1.54607620E-13, -5.87602504E-12, -1.39442274E+00, ]
- [ 1.79218522E-13, -5.97026254E-12, 1.39442274E+00, ]
- [ 1.08740457E-12, 2.47419177E-12, -1.39442274E+00, ]
- [ 1.03752865E-12, 2.34169964E-12, 1.39442274E+00, ]
- [ 6.84490831E-12, -1.94500406E-12, -1.39442274E+00, ]
- [ 6.69277941E-12, -1.86769556E-12, 1.39442274E+00, ]
force_length_stats: {min: 1.39442274E+00, max: 1.39442274E+00, mean: 1.39442274E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.89115348
2 2.00000 2.04399159
3 2.00000 1.89115348
4 2.00000 2.04399159
5 2.00000 1.89115348
6 2.00000 2.04399159
7 2.00000 1.89115348
8 2.00000 2.04399159
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 58.893E-24; max= 93.640E-24
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.050000000000
0.000000000000 0.000000000000 0.250000000000
0.000000000000 0.000000000000 0.300000000000
0.000000000000 0.000000000000 0.500000000000
0.000000000000 0.000000000000 0.550000000000
0.000000000000 0.000000000000 0.750000000000
0.000000000000 0.000000000000 0.800000000000
rms dE/dt= 4.0254E+01; max dE/dt= 6.9721E+01; dE/dt below (all hartree)
1 0.000000000060 -0.000000000061 69.721107564669
2 0.000000000061 -0.000000000061 -69.721166381147
3 -0.000000000021 0.000000000052 69.721107564511
4 -0.000000000021 0.000000000053 -69.721166381206
5 -0.000000000030 -0.000000000032 69.721107565291
6 -0.000000000030 -0.000000000030 -69.721166380684
7 -0.000000000088 0.000000000013 69.721107564635
8 -0.000000000086 0.000000000012 -69.721166381104
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 1.32294302147500
3 0.00000000000000 0.00000000000000 6.61471510737500
4 0.00000000000000 0.00000000000000 7.93765812885000
5 0.00000000000000 0.00000000000000 13.22943021475000
6 0.00000000000000 0.00000000000000 14.55237323622500
7 0.00000000000000 0.00000000000000 19.84414532212500
8 0.00000000000000 0.00000000000000 21.16708834360000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000799 0.00000000000541 -1.39442273945598
2 -0.00000000000801 0.00000000000543 1.39442273946036
3 0.00000000000015 -0.00000000000588 -1.39442273945281
4 0.00000000000018 -0.00000000000597 1.39442273946153
5 0.00000000000109 0.00000000000247 -1.39442273946840
6 0.00000000000104 0.00000000000234 1.39442273945109
7 0.00000000000684 -0.00000000000195 -1.39442273945528
8 0.00000000000669 -0.00000000000187 1.39442273945949
frms,max,avg= 8.0507034E-01 1.3944227E+00 1.947E-12 6.766E-13 5.882E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000041077 0.00000000027844 -71.70409422498014
2 -0.00000000041180 0.00000000027913 71.70409422520554
3 0.00000000000795 -0.00000000030216 -71.70409422481724
4 0.00000000000922 -0.00000000030700 71.70409422526599
5 0.00000000005592 0.00000000012723 -71.70409422561924
6 0.00000000005335 0.00000000012042 71.70409422472876
7 0.00000000035198 -0.00000000010002 -71.70409422494461
8 0.00000000034416 -0.00000000009604 71.70409422516097
frms,max,avg= 4.1398378E+01 7.1704094E+01 1.001E-10 3.479E-11 3.024E-05 e/A
length scales= 10.000000000000 10.000000000000 50.000000000000 bohr
= 5.291772085900 5.291772085900 26.458860429500 angstroms
prteigrs : about to open file t01o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.21652 Average Vxc (hartree)= -0.14741
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord)
-0.46428 -0.46428 -0.46036 -0.46036 -0.22810 -0.22810 -0.22810 -0.22810
-0.22767 -0.22767 -0.22696 -0.22696 -0.22696 -0.22696 -0.21652 -0.21652
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.18425223006253E+01
hartree : 1.44563383696138E+01
xc : -9.12914428441916E+00
Ewald energy : -7.24574705155022E+00
psp_core : 1.44248703173917E+00
local_psp : -3.71009997087350E+01
non_local_psp : -8.65426552476206E-01
total_energy : -2.65999698952022E+01
total_energy_eV : -7.23821991482791E+02
band_energy : -9.11579551777955E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.12986279E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.12986279E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.52556365E-03 sigma(2 1)= 1.80714022E-15
-Cartesian components of stress tensor (GPa) [Pressure= 1.8629E+01 GPa]
- sigma(1 1)= 9.20837270E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.20837270E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -7.43046354E+01 sigma(2 1)= 5.31678919E-11
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 8, nkpt: 1, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 332, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 50.0000000 G(3)= 0.0000000 0.0000000 0.0200000
Unit cell volume ucvol= 5.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 64
ecut(hartree)= 2.000 => boxcut(ratio)= 2.01062
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t01o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 664.000 664.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-22, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -26.585926811001 -2.659E+01 1.571E-07 4.439E+01
ETOT 2 -26.569239709123 1.669E-02 1.919E-07 1.012E+02
ETOT 3 -26.600252984099 -3.101E-02 7.688E-05 1.601E-01
ETOT 4 -26.600304456981 -5.147E-05 1.597E-07 3.595E-02
ETOT 5 -26.600316587585 -1.213E-05 2.466E-08 2.473E-03
ETOT 6 -26.600317428785 -8.412E-07 1.909E-09 4.024E-04
ETOT 7 -26.600317636008 -2.072E-07 3.502E-10 4.415E-06
ETOT 8 -26.600317638430 -2.422E-09 1.596E-11 6.463E-07
ETOT 9 -26.600317638693 -2.626E-10 1.112E-12 1.034E-07
ETOT 10 -26.600317638762 -6.982E-11 1.560E-13 1.357E-08
ETOT 11 -26.600317638774 -1.164E-11 2.466E-14 3.788E-09
ETOT 12 -26.600317638776 -1.652E-12 3.370E-14 1.252E-10
ETOT 13 -26.600317638776 -1.208E-13 1.808E-16 7.235E-13
ETOT 14 -26.600317638776 1.847E-13 1.969E-18 1.713E-13
ETOT 15 -26.600317638775 1.243E-13 2.763E-19 2.715E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.13103111E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.13103111E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.52528903E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
maximum residual= 2.763E-19 exceeds tolwfr= 1.000E-22
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 50.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 50.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.0000000E+03
convergence: {deltae: 1.243E-13, res2: 2.715E-14, residm: 2.763E-19, diffor: null, }
etotal : -2.66003176E+01
entropy : 0.00000000E+00
fermie : -2.10723495E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.13103111E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.13103111E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.52528903E-03, ]
pressure_GPa: 1.8624E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-02, Si]
- [ 0.0000E+00, 0.0000E+00, 2.5000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 3.0000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 5.5000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 7.5000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 8.0000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -1.73451009E-16, -8.43743372E-17, -1.39404032E+00, ]
- [ 3.04743580E-16, -3.73395753E-18, 1.39712022E+00, ]
- [ 1.09944655E-16, 1.40635735E-16, -1.38462669E+00, ]
- [ -2.48555554E-16, 1.31062197E-17, 1.40394816E+00, ]
- [ -2.08291748E-16, -9.24902951E-17, -1.39484741E+00, ]
- [ 2.17889053E-16, -1.07339952E-16, 1.39180141E+00, ]
- [ -3.61841972E-17, 1.70243341E-16, -1.40432108E+00, ]
- [ 3.39052212E-17, -3.60467533E-17, 1.38496571E+00, ]
force_length_stats: {min: 1.38462669E+00, max: 1.40432108E+00, mean: 1.39445888E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.88993429
2 2.00000 2.04308131
3 2.00000 1.89028725
4 2.00000 2.04580984
5 2.00000 1.89235898
6 2.00000 2.04485530
7 2.00000 1.89193002
8 2.00000 2.04209555
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 70.111E-21; max= 27.631E-20
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.050000000000
0.000000000000 0.000000000000 0.250000000000
0.000000000000 0.000000000000 0.300000000000
0.000000000000 0.000000000000 0.500000000000
0.000000000000 0.000000000000 0.550000000000
0.000000000000 0.000000000000 0.750000000000
0.000000000000 0.000000000000 0.800000000000
rms dE/dt= 4.0255E+01; max dE/dt= 7.0216E+01; dE/dt below (all hartree)
1 0.000000000000 -0.000000000000 69.701986163146
2 0.000000000000 -0.000000000000 -69.856040684580
3 0.000000000000 -0.000000000000 69.231304970830
4 0.000000000000 -0.000000000000 -70.197437741394
5 0.000000000000 -0.000000000000 69.742340799997
6 0.000000000000 -0.000000000000 -69.590100127311
7 0.000000000000 -0.000000000000 70.216024415339
8 0.000000000000 -0.000000000000 -69.248315231538
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 1.32294302147500
3 0.00000000000000 0.00000000000000 6.61471510737500
4 0.00000000000000 0.00000000000000 7.93765812885000
5 0.00000000000000 0.00000000000000 13.22943021475000
6 0.00000000000000 0.00000000000000 14.55237323622500
7 0.00000000000000 0.00000000000000 19.84414532212500
8 0.00000000000000 0.00000000000000 21.16708834360000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -1.39404031685170
2 0.00000000000000 -0.00000000000000 1.39712022010282
3 0.00000000000000 0.00000000000000 -1.38462669300538
4 -0.00000000000000 0.00000000000000 1.40394816123911
5 -0.00000000000000 -0.00000000000000 -1.39484740958872
6 0.00000000000000 -0.00000000000000 1.39180140895744
7 -0.00000000000000 0.00000000000000 -1.40432108189555
8 0.00000000000000 -0.00000000000000 1.38496571104199
frms,max,avg= 8.0510126E-01 1.4043211E+00 0.000E+00 0.000E+00 5.936E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000001 -0.00000000000000 -71.68442926565690
2 0.00000000000002 -0.00000000000000 71.84280424526200
3 0.00000000000001 0.00000000000001 -71.20036130536384
4 -0.00000000000001 0.00000000000000 72.19391106584492
5 -0.00000000000001 -0.00000000000000 -71.72593163938215
6 0.00000000000001 -0.00000000000001 71.56930000243680
7 -0.00000000000000 0.00000000000001 -72.21308741540614
8 0.00000000000000 -0.00000000000000 71.21779431226534
frms,max,avg= 4.1399968E+01 7.2213087E+01 0.000E+00 0.000E+00 3.052E-05 e/A
length scales= 10.000000000000 10.000000000000 50.000000000000 bohr
= 5.291772085900 5.291772085900 26.458860429500 angstroms
prteigrs : about to open file t01o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.21072 Average Vxc (hartree)= -0.14742
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord)
-0.47198 -0.46381 -0.46091 -0.45266 -0.23687 -0.23687 -0.23362 -0.22903
-0.22903 -0.22611 -0.22611 -0.22501 -0.21913 -0.21819 -0.21819 -0.21072
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.18424232706695E+01
hartree : 1.44559622673821E+01
xc : -9.12900859286128E+00
Ewald energy : -7.24574705155022E+00
psp_core : 1.44248703173917E+00
local_psp : -3.71009677965897E+01
non_local_psp : -8.65466767565126E-01
total_energy : -2.66003176387755E+01
total_energy_eV : -7.23831454066648E+02
band_energy : -9.11647794811604E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.13103111E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.13103111E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.52528903E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.8624E+01 GPa]
- sigma(1 1)= 9.21181000E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.21181000E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -7.42965560E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 8, nkpt: 1, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 332, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 50.0000000 G(3)= 0.0000000 0.0000000 0.0200000
Unit cell volume ucvol= 5.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 64
ecut(hartree)= 2.000 => boxcut(ratio)= 2.01062
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t01o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 664.000 664.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-22, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -26.599829047477 -2.660E+01 5.128E-11 4.410E-01
ETOT 2 -26.599703384412 1.257E-04 3.012E-10 8.846E-01
ETOT 3 -26.599972984624 -2.696E-04 7.385E-07 1.183E-03
ETOT 4 -26.599973363620 -3.790E-07 1.211E-09 9.459E-06
ETOT 5 -26.599973367550 -3.930E-09 1.718E-11 2.163E-07
ETOT 6 -26.599973367685 -1.351E-10 1.211E-12 1.812E-07
ETOT 7 -26.599973367762 -7.751E-11 1.014E-13 8.332E-08
ETOT 8 -26.599973367786 -2.355E-11 7.317E-14 4.218E-10
ETOT 9 -26.599973367785 3.126E-13 1.517E-15 1.097E-10
ETOT 10 -26.599973367786 -4.938E-13 4.688E-16 5.914E-11
ETOT 11 -26.599973367786 -4.476E-13 6.174E-17 5.399E-13
ETOT 12 -26.599973367785 1.151E-12 4.351E-19 1.175E-13
ETOT 13 -26.599973367786 -6.679E-13 1.234E-19 4.605E-16
ETOT 14 -26.599973367786 2.345E-13 1.177E-21 2.590E-16
ETOT 15 -26.599973367786 -3.553E-14 2.189E-22 7.061E-19
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.12987444E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.12987444E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.52556091E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
maximum residual= 2.189E-22 exceeds tolwfr= 1.000E-22
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 50.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 50.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.0000000E+03
convergence: {deltae: -3.553E-14, res2: 7.061E-19, residm: 2.189E-22, diffor: null, }
etotal : -2.65999734E+01
entropy : 0.00000000E+00
fermie : -2.16069762E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.12987444E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.12987444E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.52556091E-03, ]
pressure_GPa: 1.8629E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-02, Si]
- [ 0.0000E+00, 0.0000E+00, 2.5000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 3.0000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 5.5000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 7.5000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 8.0000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -2.31148737E-16, 3.92867815E-17, -1.39438296E+00, ]
- [ 2.46867291E-16, 9.00706844E-17, 1.39468942E+00, ]
- [ -3.16124160E-16, -8.69201513E-17, -1.39343841E+00, ]
- [ 2.46916947E-16, 1.10046808E-16, 1.39537207E+00, ]
- [ -1.43972840E-16, -3.44674873E-16, -1.39446293E+00, ]
- [ 2.03383598E-16, 3.73610026E-17, 1.39415682E+00, ]
- [ -2.50915676E-16, -6.36594816E-18, -1.39540808E+00, ]
- [ 2.44993578E-16, 1.61195696E-16, 1.39347409E+00, ]
force_length_stats: {min: 1.39343841E+00, max: 1.39540808E+00, mean: 1.39442310E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.89103257
2 2.00000 2.04390350
3 2.00000 1.89107040
4 2.00000 2.04417720
5 2.00000 1.89127426
6 2.00000 2.04407922
7 2.00000 1.89123566
8 2.00000 2.04380520
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.016E-23; max= 21.893E-23
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.050000000000
0.000000000000 0.000000000000 0.250000000000
0.000000000000 0.000000000000 0.300000000000
0.000000000000 0.000000000000 0.500000000000
0.000000000000 0.000000000000 0.550000000000
0.000000000000 0.000000000000 0.750000000000
0.000000000000 0.000000000000 0.800000000000
rms dE/dt= 4.0254E+01; max dE/dt= 6.9770E+01; dE/dt below (all hartree)
1 0.000000000000 -0.000000000000 69.719118569896
2 0.000000000000 -0.000000000000 -69.734500179705
3 0.000000000000 -0.000000000000 69.671891282891
4 0.000000000000 -0.000000000000 -69.768632914962
5 0.000000000000 -0.000000000000 69.723117235483
6 0.000000000000 -0.000000000000 -69.707870164402
7 0.000000000000 -0.000000000000 69.770374799995
8 0.000000000000 -0.000000000000 -69.673733895629
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 1.32294302147500
3 0.00000000000000 0.00000000000000 6.61471510737500
4 0.00000000000000 0.00000000000000 7.93765812885000
5 0.00000000000000 0.00000000000000 13.22943021475000
6 0.00000000000000 0.00000000000000 14.55237323622500
7 0.00000000000000 0.00000000000000 19.84414532212500
8 0.00000000000000 0.00000000000000 21.16708834360000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 -1.39438295956400
2 0.00000000000000 0.00000000000000 1.39468941542802
3 -0.00000000000000 -0.00000000000000 -1.39343841382390
4 0.00000000000000 0.00000000000000 1.39537207013316
5 -0.00000000000000 -0.00000000000000 -1.39446293287574
6 0.00000000000000 0.00000000000000 1.39415681512195
7 -0.00000000000000 -0.00000000000000 -1.39540808416599
8 0.00000000000000 0.00000000000000 1.39347408974649
frms,max,avg= 8.0507065E-01 1.3954081E+00 0.000E+00 0.000E+00 5.882E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000001 0.00000000000000 -71.70204866086131
2 0.00000000000001 0.00000000000000 71.71780725366652
3 -0.00000000000002 -0.00000000000000 -71.65347817012569
4 0.00000000000001 0.00000000000001 71.75291076705260
5 -0.00000000000001 -0.00000000000002 -71.70616105355123
6 0.00000000000001 0.00000000000000 71.69041984707164
7 -0.00000000000001 -0.00000000000000 -71.75476268292439
8 0.00000000000001 0.00000000000001 71.65531269967190
frms,max,avg= 4.1398394E+01 7.1754763E+01 0.000E+00 0.000E+00 3.024E-05 e/A
length scales= 10.000000000000 10.000000000000 50.000000000000 bohr
= 5.291772085900 5.291772085900 26.458860429500 angstroms
prteigrs : about to open file t01o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.21607 Average Vxc (hartree)= -0.14741
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord)
-0.46480 -0.46387 -0.46077 -0.45983 -0.22874 -0.22874 -0.22814 -0.22782
-0.22782 -0.22724 -0.22724 -0.22724 -0.22633 -0.22633 -0.21693 -0.21607
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.18425212868225E+01
hartree : 1.44563346118631E+01
xc : -9.12914293092336E+00
Ewald energy : -7.24574705155022E+00
psp_core : 1.44248703173917E+00
local_psp : -3.71009993664101E+01
non_local_psp : -8.65426949326841E-01
total_energy : -2.65999733677857E+01
total_energy_eV : -7.23822085976593E+02
band_energy : -9.11580233505153E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.12987444E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.12987444E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.52556091E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.8629E+01 GPa]
- sigma(1 1)= 9.20840698E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.20840698E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -7.43045548E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 8, nkpt: 1, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 332, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 50.0000000 G(3)= 0.0000000 0.0000000 0.0200000
Unit cell volume ucvol= 5.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 64
ecut(hartree)= 2.000 => boxcut(ratio)= 2.01062
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t01o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 664.000 664.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-22, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -26.599968487357 -2.660E+01 1.649E-13 4.409E-03
ETOT 2 -26.599967258700 1.229E-06 6.293E-13 8.763E-03
ETOT 3 -26.599969926091 -2.667E-06 7.284E-09 1.191E-05
ETOT 4 -26.599969929903 -3.812E-09 1.168E-11 6.879E-08
ETOT 5 -26.599969929928 -2.474E-11 7.343E-14 3.224E-10
ETOT 6 -26.599969929927 3.162E-13 4.060E-15 1.815E-09
ETOT 7 -26.599969929928 -6.040E-13 7.689E-16 4.352E-10
ETOT 8 -26.599969929928 -9.592E-14 3.574E-16 1.935E-12
ETOT 9 -26.599969929928 3.446E-13 2.538E-18 6.818E-13
ETOT 10 -26.599969929928 -6.892E-13 4.173E-19 2.980E-14
ETOT 11 -26.599969929928 2.913E-13 2.145E-20 8.623E-16
ETOT 12 -26.599969929928 1.990E-13 1.772E-21 5.795E-17
ETOT 13 -26.599969929928 1.990E-13 1.352E-22 4.269E-18
ETOT 14 -26.599969929928 1.776E-14 2.903E-23 3.191E-18
At SCF step 14 max residual= 2.90E-23 < tolwfr= 1.00E-22 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.12986291E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.12986291E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.52556362E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 50.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 50.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.0000000E+03
convergence: {deltae: 1.776E-14, res2: 3.191E-18, residm: 2.903E-23, diffor: null, }
etotal : -2.65999699E+01
entropy : 0.00000000E+00
fermie : -2.16475553E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.12986291E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.12986291E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.52556362E-03, ]
pressure_GPa: 1.8629E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-02, Si]
- [ 0.0000E+00, 0.0000E+00, 2.5000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 3.0000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 5.5000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 7.5000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 8.0000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -1.63582818E-16, 6.72068255E-17, -1.39441874E+00, ]
- [ 1.95435161E-16, -1.08767762E-16, 1.39444937E+00, ]
- [ -2.57724981E-16, 1.29077037E-16, -1.39432426E+00, ]
- [ 2.07264191E-16, 6.51440282E-17, 1.39451764E+00, ]
- [ -2.19381289E-16, -1.57992575E-16, -1.39442674E+00, ]
- [ 1.21100617E-16, -3.80411132E-17, 1.39439611E+00, ]
- [ -1.93004737E-16, 1.68803901E-16, -1.39452123E+00, ]
- [ 3.09893856E-16, -1.25430341E-16, 1.39432784E+00, ]
force_length_stats: {min: 1.39432426E+00, max: 1.39452123E+00, mean: 1.39442274E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.89114140
2 2.00000 2.04398280
3 2.00000 1.89114521
4 2.00000 2.04401019
5 2.00000 1.89116557
6 2.00000 2.04400037
7 2.00000 1.89116174
8 2.00000 2.04397299
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.402E-24; max= 29.031E-24
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.050000000000
0.000000000000 0.000000000000 0.250000000000
0.000000000000 0.000000000000 0.300000000000
0.000000000000 0.000000000000 0.500000000000
0.000000000000 0.000000000000 0.550000000000
0.000000000000 0.000000000000 0.750000000000
0.000000000000 0.000000000000 0.800000000000
rms dE/dt= 4.0254E+01; max dE/dt= 6.9726E+01; dE/dt below (all hartree)
1 0.000000000000 -0.000000000000 69.720907752946
2 0.000000000000 -0.000000000000 -69.722498086922
3 0.000000000000 -0.000000000000 69.716183637934
4 0.000000000000 -0.000000000000 -69.725911495524
5 0.000000000000 -0.000000000000 69.721307583672
6 0.000000000000 -0.000000000000 -69.719835050092
7 0.000000000000 -0.000000000000 69.726032001257
8 0.000000000000 -0.000000000000 -69.716421606444
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 1.32294302147500
3 0.00000000000000 0.00000000000000 6.61471510737500
4 0.00000000000000 0.00000000000000 7.93765812885000
5 0.00000000000000 0.00000000000000 13.22943021475000
6 0.00000000000000 0.00000000000000 14.55237323622500
7 0.00000000000000 0.00000000000000 19.84414532212500
8 0.00000000000000 0.00000000000000 21.16708834360000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 -1.39441874321685
2 0.00000000000000 -0.00000000000000 1.39444937358050
3 -0.00000000000000 0.00000000000000 -1.39432426091660
4 0.00000000000000 0.00000000000000 1.39451764175255
5 -0.00000000000000 -0.00000000000000 -1.39442673983137
6 0.00000000000000 -0.00000000000000 1.39439611284391
7 -0.00000000000000 0.00000000000000 -1.39452122818307
8 0.00000000000000 -0.00000000000000 1.39432784397094
frms,max,avg= 8.0507035E-01 1.3945212E+00 0.000E+00 0.000E+00 5.882E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000001 0.00000000000000 -71.70388873011935
2 0.00000000000001 -0.00000000000001 71.70546380661442
3 -0.00000000000001 0.00000000000001 -71.69903025530546
4 0.00000000000001 0.00000000000000 71.70897429687146
5 -0.00000000000001 -0.00000000000001 -71.70429993253629
6 0.00000000000001 -0.00000000000000 71.70272502965175
7 -0.00000000000001 0.00000000000001 -71.70915871852863
8 0.00000000000002 -0.00000000000001 71.69921450335205
frms,max,avg= 4.1398378E+01 7.1709159E+01 0.000E+00 0.000E+00 3.024E-05 e/A
length scales= 10.000000000000 10.000000000000 50.000000000000 bohr
= 5.291772085900 5.291772085900 26.458860429500 angstroms
prteigrs : about to open file t01o_DS4_EIG
Fermi (or HOMO) energy (hartree) = -0.21648 Average Vxc (hartree)= -0.14741
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord)
-0.46433 -0.46423 -0.46040 -0.46031 -0.22815 -0.22815 -0.22805 -0.22805
-0.22772 -0.22763 -0.22701 -0.22701 -0.22691 -0.22691 -0.21656 -0.21648
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.18425222905045E+01
hartree : 1.44563383320790E+01
xc : -9.12914427089295E+00
Ewald energy : -7.24574705155022E+00
psp_core : 1.44248703173917E+00
local_psp : -3.71009997053607E+01
non_local_psp : -8.65426556446377E-01
total_energy : -2.65999699299276E+01
total_energy_eV : -7.23821992427717E+02
band_energy : -9.11579558595822E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.12986291E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.12986291E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.52556362E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.8629E+01 GPa]
- sigma(1 1)= 9.20837305E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.20837305E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -7.43046346E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 8, nkpt: 1, mband: 16, nsppol: 1, nspinor: 1, nspden: 1, mpw: 332, }
cutoff_energies: {ecut: 2.0, pawecutdg: -1.0, }
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 50.0000000 G(3)= 0.0000000 0.0000000 0.0200000
Unit cell volume ucvol= 5.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 64
ecut(hartree)= 2.000 => boxcut(ratio)= 2.01062
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t01o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 664.000 664.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-22, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -26.599829069275 -2.660E+01 4.012E-11 4.409E-01
ETOT 2 -26.599703446183 1.256E-04 3.013E-10 8.845E-01
ETOT 3 -26.599972985287 -2.695E-04 7.386E-07 1.181E-03
ETOT 4 -26.599973363599 -3.783E-07 1.212E-09 9.524E-06
ETOT 5 -26.599973367550 -3.952E-09 1.728E-11 2.159E-07
ETOT 6 -26.599973367684 -1.337E-10 1.213E-12 1.816E-07
ETOT 7 -26.599973367762 -7.759E-11 1.013E-13 8.394E-08
ETOT 8 -26.599973367786 -2.401E-11 7.406E-14 4.217E-10
ETOT 9 -26.599973367786 -6.715E-13 1.527E-15 1.127E-10
ETOT 10 -26.599973367786 5.294E-13 4.657E-16 6.094E-11
ETOT 11 -26.599973367786 -1.990E-13 5.948E-17 2.303E-13
ETOT 12 -26.599973367786 8.882E-14 8.229E-19 2.747E-13
ETOT 13 -26.599973367785 5.258E-13 2.560E-19 1.760E-15
ETOT 14 -26.599973367786 -1.918E-13 3.105E-21 4.420E-16
ETOT 15 -26.599973367786 -2.238E-13 4.565E-22 5.392E-18
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.12987444E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.12987444E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.52556091E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
maximum residual= 4.565E-22 exceeds tolwfr= 1.000E-22
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 50.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 50.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.0000000E+03
convergence: {deltae: -2.238E-13, res2: 5.392E-18, residm: 4.565E-22, diffor: null, }
etotal : -2.65999734E+01
entropy : 0.00000000E+00
fermie : -2.16069762E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.12987444E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.12987444E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.52556091E-03, ]
pressure_GPa: 1.8629E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-02, Si]
- [ 0.0000E+00, 0.0000E+00, 2.5000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 3.0000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 5.5000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 7.5000E-01, Si]
- [ 0.0000E+00, 0.0000E+00, 8.0000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -2.58030192E-16, 1.37480543E-16, -1.39446293E+00, ]
- [ 2.49180264E-16, -4.34317499E-17, 1.39415682E+00, ]
- [ -1.88576560E-16, -9.21181787E-18, -1.39540808E+00, ]
- [ 1.97466877E-16, 5.35821418E-17, 1.39347409E+00, ]
- [ -2.53739466E-16, -1.53193388E-16, -1.39438296E+00, ]
- [ 2.15589882E-16, -1.34950060E-16, 1.39468942E+00, ]
- [ -1.92045094E-16, 1.42566705E-16, -1.39343841E+00, ]
- [ 2.30154288E-16, 7.15762560E-18, 1.39537207E+00, ]
force_length_stats: {min: 1.39343841E+00, max: 1.39540808E+00, mean: 1.39442310E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.89127426
2 2.00000 2.04407922
3 2.00000 1.89123566
4 2.00000 2.04380520
5 2.00000 1.89103257
6 2.00000 2.04390350
7 2.00000 1.89107040
8 2.00000 2.04417720
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 38.138E-23; max= 45.647E-23
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.050000000000
0.000000000000 0.000000000000 0.250000000000
0.000000000000 0.000000000000 0.300000000000
0.000000000000 0.000000000000 0.500000000000
0.000000000000 0.000000000000 0.550000000000
0.000000000000 0.000000000000 0.750000000000
0.000000000000 0.000000000000 0.800000000000
rms dE/dt= 4.0254E+01; max dE/dt= 6.9770E+01; dE/dt below (all hartree)
1 0.000000000000 -0.000000000000 69.723117235521
2 0.000000000000 -0.000000000000 -69.707870164242
3 0.000000000000 -0.000000000000 69.770374800065
4 0.000000000000 -0.000000000000 -69.673733895559
5 0.000000000000 -0.000000000000 69.719118569902
6 0.000000000000 -0.000000000000 -69.734500179757
7 0.000000000000 -0.000000000000 69.671891282841
8 0.000000000000 -0.000000000000 -69.768632914983
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 1.32294302147500
3 0.00000000000000 0.00000000000000 6.61471510737500
4 0.00000000000000 0.00000000000000 7.93765812885000
5 0.00000000000000 0.00000000000000 13.22943021475000
6 0.00000000000000 0.00000000000000 14.55237323622500
7 0.00000000000000 0.00000000000000 19.84414532212500
8 0.00000000000000 0.00000000000000 21.16708834360000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 -1.39446293287595
2 0.00000000000000 -0.00000000000000 1.39415681511932
3 -0.00000000000000 -0.00000000000000 -1.39540808416683
4 0.00000000000000 0.00000000000000 1.39347408974565
5 -0.00000000000000 -0.00000000000000 -1.39438295956357
6 0.00000000000000 -0.00000000000000 1.39468941542960
7 -0.00000000000000 0.00000000000000 -1.39343841382235
8 0.00000000000000 0.00000000000000 1.39537207013414
frms,max,avg= 8.0507065E-01 1.3954081E+00 0.000E+00 0.000E+00 5.882E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000001 0.00000000000001 -71.70616105356213
2 0.00000000000001 -0.00000000000000 71.69041984693612
3 -0.00000000000001 -0.00000000000000 -71.75476268296796
4 0.00000000000001 0.00000000000000 71.65531269962827
5 -0.00000000000001 -0.00000000000001 -71.70204866083895
6 0.00000000000001 -0.00000000000001 71.71780725374776
7 -0.00000000000001 0.00000000000001 -71.65347817004589
8 0.00000000000001 0.00000000000000 71.75291076710276
frms,max,avg= 4.1398394E+01 7.1754763E+01 0.000E+00 0.000E+00 3.024E-05 e/A
length scales= 10.000000000000 10.000000000000 50.000000000000 bohr
= 5.291772085900 5.291772085900 26.458860429500 angstroms
prteigrs : about to open file t01o_DS5_EIG
Fermi (or HOMO) energy (hartree) = -0.21607 Average Vxc (hartree)= -0.14741
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 16, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord)
-0.46480 -0.46387 -0.46077 -0.45983 -0.22874 -0.22874 -0.22814 -0.22782
-0.22782 -0.22724 -0.22724 -0.22724 -0.22633 -0.22633 -0.21693 -0.21607
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.18425212868276E+01
hartree : 1.44563346118692E+01
xc : -9.12914293092487E+00
Ewald energy : -7.24574705155022E+00
psp_core : 1.44248703173917E+00
local_psp : -3.71009993664191E+01
non_local_psp : -8.65426949327494E-01
total_energy : -2.65999733677857E+01
total_energy_eV : -7.23822085976595E+02
band_energy : -9.11580233505976E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.12987444E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.12987444E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.52556091E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.8629E+01 GPa]
- sigma(1 1)= 9.20840698E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.20840698E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -7.43045548E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+01 1.0000000000E+01 5.0000000000E+01 Bohr
amu 2.80855000E+01
diecut 1.20000000E+00 Hartree
diegap 2.00000000E-01 Hartree
ecut 2.00000000E+00 Hartree
etotal1 -2.6599969895E+01
etotal2 -2.6600317639E+01
etotal3 -2.6599973368E+01
etotal4 -2.6599969930E+01
etotal5 -2.6599973368E+01
fcart1 -7.9882297094E-12 5.4148181784E-12 -1.3944227395E+00
-8.0082173753E-12 5.4282776042E-12 1.3944227395E+00
1.5460761993E-13 -5.8760250446E-12 -1.3944227395E+00
1.7921852186E-13 -5.9702625359E-12 1.3944227395E+00
1.0874045750E-12 2.4741917700E-12 -1.3944227395E+00
1.0375286464E-12 2.3416996438E-12 1.3944227395E+00
6.8449083105E-12 -1.9450040570E-12 -1.3944227395E+00
6.6927794111E-12 -1.8676955588E-12 1.3944227395E+00
fcart2 -1.7345100918E-16 -8.4374337192E-17 -1.3940403169E+00
3.0474357976E-16 -3.7339575306E-18 1.3971202201E+00
1.0994465510E-16 1.4063573484E-16 -1.3846266930E+00
-2.4855555425E-16 1.3106219744E-17 1.4039481612E+00
-2.0829174824E-16 -9.2490295119E-17 -1.3948474096E+00
2.1788905272E-16 -1.0733995242E-16 1.3918014090E+00
-3.6184197152E-17 1.7024334101E-16 -1.4043210819E+00
3.3905221237E-17 -3.6046753342E-17 1.3849657110E+00
fcart3 -2.3114873749E-16 3.9286781464E-17 -1.3943829596E+00
2.4686729050E-16 9.0070684353E-17 1.3946894154E+00
-3.1612416043E-16 -8.6920151314E-17 -1.3934384138E+00
2.4691694675E-16 1.1004680845E-16 1.3953720701E+00
-1.4397283955E-16 -3.4467487293E-16 -1.3944629329E+00
2.0338359757E-16 3.7361002596E-17 1.3941568151E+00
-2.5091567553E-16 -6.3659481586E-18 -1.3954080842E+00
2.4499357818E-16 1.6119569554E-16 1.3934740897E+00
fcart4 -1.6358281782E-16 6.7206825470E-17 -1.3944187432E+00
1.9543516074E-16 -1.0876776207E-16 1.3944493736E+00
-2.5772498106E-16 1.2907703686E-16 -1.3943242609E+00
2.0726419059E-16 6.5144028160E-17 1.3945176418E+00
-2.1938128851E-16 -1.5799257549E-16 -1.3944267398E+00
1.2110061651E-16 -3.8041113213E-17 1.3943961128E+00
-1.9300473682E-16 1.6880390129E-16 -1.3945212282E+00
3.0989385636E-16 -1.2543034101E-16 1.3943278440E+00
fcart5 -2.5803019158E-16 1.3748054329E-16 -1.3944629329E+00
2.4918026446E-16 -4.3431749901E-17 1.3941568151E+00
-1.8857655953E-16 -9.2118178724E-18 -1.3954080842E+00
1.9746687728E-16 5.3582141764E-17 1.3934740897E+00
-2.5373946598E-16 -1.5319338798E-16 -1.3943829596E+00
2.1558988206E-16 -1.3495005960E-16 1.3946894154E+00
-1.9204509429E-16 1.4256670469E-16 -1.3934384138E+00
2.3015428758E-16 7.1576256025E-18 1.3953720701E+00
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
iprcel 45
istwfk 4
ixc 3
jdtset 1 2 3 4 5
kpt 0.00000000E+00 0.00000000E+00 5.00000000E-01
kptopt 0
P mkmem 1
natom 8
nband 16
ndtset 5
ngfft 16 16 64
nkpt 1
nstep1 30
nstep2 15
nstep3 15
nstep4 15
nstep5 15
nsym 1
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000
qprtrb1 0 0 0
qprtrb2 0 0 1
qprtrb3 0 0 1
qprtrb4 0 0 1
qprtrb5 0 0 1
spgroup 1
strten1 3.1298627926E-04 3.1298627925E-04 -2.5255636492E-03
0.0000000000E+00 0.0000000000E+00 1.8071402184E-15
strten2 3.1310311063E-04 3.1310311061E-04 -2.5252890342E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 3.1298744419E-04 3.1298744417E-04 -2.5255609083E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 3.1298629091E-04 3.1298629089E-04 -2.5255636218E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 3.1298744419E-04 3.1298744417E-04 -2.5255609083E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
tolwfr 1.00000000E-22
typat 1 1 1 1 1 1 1 1
vprtrb1 0.00000000E+00 0.00000000E+00 Hartree
vprtrb2 1.00000000E+02 0.00000000E+00 Hartree
vprtrb3 1.00000000E+01 0.00000000E+00 Hartree
vprtrb4 1.00000000E+00 0.00000000E+00 Hartree
vprtrb5 -1.00000000E+01 0.00000000E+00 Hartree
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.3229430215E+00
0.0000000000E+00 0.0000000000E+00 6.6147151074E+00
0.0000000000E+00 0.0000000000E+00 7.9376581288E+00
0.0000000000E+00 0.0000000000E+00 1.3229430215E+01
0.0000000000E+00 0.0000000000E+00 1.4552373236E+01
0.0000000000E+00 0.0000000000E+00 1.9844145322E+01
0.0000000000E+00 0.0000000000E+00 2.1167088344E+01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.5000000000E+00
0.0000000000E+00 0.0000000000E+00 1.2500000000E+01
0.0000000000E+00 0.0000000000E+00 1.5000000000E+01
0.0000000000E+00 0.0000000000E+00 2.5000000000E+01
0.0000000000E+00 0.0000000000E+00 2.7500000000E+01
0.0000000000E+00 0.0000000000E+00 3.7500000000E+01
0.0000000000E+00 0.0000000000E+00 4.0000000000E+01
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-02
0.0000000000E+00 0.0000000000E+00 2.5000000000E-01
0.0000000000E+00 0.0000000000E+00 3.0000000000E-01
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
0.0000000000E+00 0.0000000000E+00 5.5000000000E-01
0.0000000000E+00 0.0000000000E+00 7.5000000000E-01
0.0000000000E+00 0.0000000000E+00 8.0000000000E-01
znucl 14.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- 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] Preconditioning of self-consistent-field cycles in density functional theory: the extrapolar method
- P.-M. Anglade, X. Gonze, Phys. Rev. B 78, 045126 (2008).
- Comment: to be cited in case the extrapolar conditioner is used, i.e. non-vanishing iprcel.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#anglade2008
-
- [2] 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
-
- [3] 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
-
- [4] 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
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third 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/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 8.4 wall= 8.5
================================================================================
Calculation completed.
.Delivered 86 WARNINGs and 21 COMMENTs to log file.
+Overall time at end (sec) : cpu= 8.4 wall= 8.5
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