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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 19h08 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v2_t33/t33.abi
- output file -> t33.abo
- root for input files -> t33i
- root for output files -> t33o
DATASET 1 : space group Pm m 2 (# 25); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 280 nfft = 9600 nkpt = 1
================================================================================
P This job should need less than 3.306 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.075 Mbytes.
================================================================================
DATASET 2 : space group Pm m 2 (# 25); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 280 nfft = 9600 nkpt = 1
================================================================================
P This job should need less than 3.306 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.075 Mbytes.
================================================================================
DATASET 3 : space group Pm m 2 (# 25); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 280 nfft = 9600 nkpt = 1
================================================================================
P This job should need less than 3.306 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.075 Mbytes.
================================================================================
DATASET 4 : space group Pm m 2 (# 25); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 280 nfft = 9600 nkpt = 1
================================================================================
P This job should need less than 3.306 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.075 Mbytes.
================================================================================
DATASET 5 : space group Pm m 2 (# 25); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 280 nfft = 9600 nkpt = 1
================================================================================
P This job should need less than 3.306 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.075 Mbytes.
================================================================================
DATASET 6 : space group Pm m 2 (# 25); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 6 (RF).
intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
mgfft = 24 mpssoang = 1 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 4 n1xccc = 0 ntypat = 1 occopt = 1
xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
- mkqmem = 1 mk1mem = 1 mpw = 559
nfft = 9600 nkpt = 1
================================================================================
P This job should need less than 2.538 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.011 Mbytes ; DEN or POT disk file : 0.075 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 1.2000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 1.00800000E+00
asr 0
chneut 0
diemac 1.00000000E+00
diemix1 5.00000000E-01
diemix2 5.00000000E-01
diemix3 5.00000000E-01
diemix4 5.00000000E-01
diemix5 5.00000000E-01
diemix6 3.50000000E-01
ecut 4.50000000E+00 Hartree
- fftalg 512
getwfk1 -1
getwfk2 -1
getwfk3 -1
getwfk4 -1
getwfk5 -1
getwfk6 3
istwfk1 2
istwfk2 2
istwfk3 2
istwfk4 2
istwfk5 2
istwfk6 1
jdtset 1 2 3 4 5 6
kptopt 0
P mkmem 1
P mkqmem 1
P mk1mem 1
natom 2
nband 1
ndtset 6
ngfft 24 20 20
nkpt 1
nline 3
nqpt1 0
nqpt2 0
nqpt3 0
nqpt4 0
nqpt5 0
nqpt6 1
nstep1 12
nstep2 12
nstep3 12
nstep4 12
nstep5 12
nstep6 18
nsym 4
ntypat 1
occ 2.000000
optdriver1 0
optdriver2 0
optdriver3 0
optdriver4 0
optdriver5 0
optdriver6 1
prtpot1 0
prtpot2 0
prtpot3 0
prtpot4 0
prtpot5 0
prtpot6 1
rfatpol1 1 2
rfatpol2 1 2
rfatpol3 1 2
rfatpol4 1 2
rfatpol5 1 2
rfatpol6 2 2
rfdir1 1 1 1
rfdir2 1 1 1
rfdir3 1 1 1
rfdir4 1 1 1
rfdir5 1 1 1
rfdir6 1 0 0
rfphon1 0
rfphon2 0
rfphon3 0
rfphon4 0
rfphon5 0
rfphon6 1
spgroup 25
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 -1
tolvrs 7.00000000E-20
typat 1 1
xangst1 -2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
2.9782093299E-01 0.0000000000E+00 0.0000000000E+00
xangst2 -2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
2.9813843932E-01 0.0000000000E+00 0.0000000000E+00
xangst3 -2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
xangst4 -2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
2.9877345197E-01 0.0000000000E+00 0.0000000000E+00
xangst5 -2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
2.9909095830E-01 0.0000000000E+00 0.0000000000E+00
xangst6 -2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
xcart1 -5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
5.6280000000E-01 0.0000000000E+00 0.0000000000E+00
xcart2 -5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
5.6340000000E-01 0.0000000000E+00 0.0000000000E+00
xcart3 -5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
xcart4 -5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
5.6460000000E-01 0.0000000000E+00 0.0000000000E+00
xcart5 -5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
5.6520000000E-01 0.0000000000E+00 0.0000000000E+00
xcart6 -5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
xred1 -4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
4.6900000000E-02 0.0000000000E+00 0.0000000000E+00
xred2 -4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
4.6950000000E-02 0.0000000000E+00 0.0000000000E+00
xred3 -4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
xred4 -4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
4.7050000000E-02 0.0000000000E+00 0.0000000000E+00
xred5 -4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
4.7100000000E-02 0.0000000000E+00 0.0000000000E+00
xred6 -4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
znucl 1.00000
================================================================================
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.
chkinp: Checking input parameters for consistency, jdtset= 6.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 280, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, 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: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 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 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.2000000E+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= 24 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994
- 1.00000 1.00000 940714 znucl, zion, pspdat
1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 7.740 11.990 0 1.5855604 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
Note: local psp for atom with Z= 1.0
pspatm : epsatm= 0.04198703
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
1.67948119E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 559.000 559.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 12, nline: 3, wfoptalg: 0, }
tolerances: {tolvrs: 7.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0554523637102 -1.055E+00 4.485E-04 3.394E+00
ETOT 2 -1.0575354035806 -2.083E-03 6.346E-10 7.496E-01
ETOT 3 -1.0579130266353 -3.776E-04 9.265E-07 3.990E-02
ETOT 4 -1.0579182899100 -5.263E-06 7.076E-09 3.320E-03
ETOT 5 -1.0579186610528 -3.711E-07 8.984E-10 1.304E-05
ETOT 6 -1.0579186612055 -1.527E-10 3.262E-13 1.455E-06
ETOT 7 -1.0579186612157 -1.028E-11 2.847E-14 5.741E-09
ETOT 8 -1.0579186612158 -6.373E-14 6.524E-16 5.279E-10
ETOT 9 -1.0579186612158 -7.327E-15 4.014E-17 2.669E-12
ETOT 10 -1.0579186612159 -4.841E-14 6.691E-18 6.422E-14
ETOT 11 -1.0579186612158 3.442E-14 6.806E-21 1.799E-14
ETOT 12 -1.0579186612158 -8.660E-15 5.945E-21 8.604E-17
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.11387661E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.07881766E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.07881766E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 12 was not enough SCF cycles to converge;
potential residual= 8.604E-17 exceeds tolvrs= 7.000E-20
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 12.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+03
convergence: {deltae: -8.660E-15, res2: 8.604E-17, residm: 5.945E-21, diffor: null, }
etotal : -1.05791866E+00
entropy : 0.00000000E+00
fermie : -3.96090975E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.11387661E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.07881766E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.07881766E-04, ]
pressure_GPa: -4.2914E-02
xred :
- [ -4.7000E-02, 0.0000E+00, 0.0000E+00, H]
- [ 4.6900E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.63728840E-01, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.63728840E-01, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.63728840E-01, max: 2.63728840E-01, mean: 2.63728840E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.58611530
2 2.00000 1.58409190
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 59.451E-22; max= 59.451E-22
reduced coordinates (array xred) for 2 atoms
-0.047000000000 0.000000000000 0.000000000000
0.046900000000 0.000000000000 0.000000000000
rms dE/dt= 1.8272E+00; max dE/dt= 3.1647E+00; dE/dt below (all hartree)
1 3.164746089151 0.000000000000 0.000000000000
2 -3.164746076527 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.29845594564476 0.00000000000000 0.00000000000000
2 0.29782093299445 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.26372884023659 -0.00000000000000 -0.00000000000000
2 0.26372884023659 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.5226392E-01 2.6372884E-01 -5.260E-10 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -13.56148108825810 -0.00000000000000 -0.00000000000000
2 13.56148108825810 -0.00000000000000 -0.00000000000000
frms,max,avg= 7.8297248E+00 1.3561481E+01 -2.705E-08 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 10.000000000000 10.000000000000 bohr
= 6.350126503080 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t33o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.39609 Average Vxc (hartree)= -0.05853
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.39609
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.09350294226959E+00
hartree : 8.31638296442646E-01
xc : -6.69452776710290E-01
Ewald energy : 3.60683130499491E-01
psp_core : 1.39956766170961E-04
local_psp : -2.67443021048345E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.05791866121584E+00
total_energy_eV : -2.87874307830016E+01
band_energy : -7.92181950720165E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.11387661E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.07881766E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.07881766E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.2914E-02 GPa]
- sigma(1 1)= -6.21923866E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.17399062E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.17399062E+00 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: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 280, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, 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: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 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 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.2000000E+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= 24 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t33o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 559.000 559.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 12, nline: 3, wfoptalg: 0, }
tolerances: {tolvrs: 7.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0580766484470 -1.058E+00 8.459E-13 8.152E-06
ETOT 2 -1.0580766604254 -1.198E-08 2.215E-14 8.703E-07
ETOT 3 -1.0580766617927 -1.367E-09 8.003E-12 7.990E-09
ETOT 4 -1.0580766617939 -1.146E-12 1.335E-14 4.185E-10
ETOT 5 -1.0580766617940 -6.817E-14 1.887E-16 1.285E-10
ETOT 6 -1.0580766617940 2.442E-15 1.043E-16 3.126E-12
ETOT 7 -1.0580766617939 4.219E-15 2.205E-18 4.916E-13
ETOT 8 -1.0580766617939 1.554E-15 4.533E-20 4.720E-14
ETOT 9 -1.0580766617939 1.910E-14 1.577E-20 5.572E-17
ETOT 10 -1.0580766617939 3.553E-15 3.845E-23 2.872E-17
ETOT 11 -1.0580766617939 7.105E-15 6.176E-24 2.673E-18
ETOT 12 -1.0580766617939 1.776E-15 6.760E-25 1.261E-20
At SCF step 12 vres2 = 1.26E-20 < tolvrs= 7.00E-20 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.10848087E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.07804928E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.07804928E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 12.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+03
convergence: {deltae: 1.776E-15, res2: 1.261E-20, residm: 6.760E-25, diffor: null, }
etotal : -1.05807666E+00
entropy : 0.00000000E+00
fermie : -3.96018309E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.10848087E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.07804928E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.07804928E-04, ]
pressure_GPa: -4.6699E-02
xred :
- [ -4.7000E-02, 0.0000E+00, 0.0000E+00, H]
- [ 4.6950E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.62940022E-01, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.62940022E-01, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.62940022E-01, max: 2.62940022E-01, mean: 2.62940022E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.58585150
2 2.00000 1.58398704
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 67.595E-26; max= 67.595E-26
reduced coordinates (array xred) for 2 atoms
-0.047000000000 0.000000000000 0.000000000000
0.046950000000 0.000000000000 0.000000000000
rms dE/dt= 1.8217E+00; max dE/dt= 3.1553E+00; dE/dt below (all hartree)
1 3.155280269608 0.000000000000 0.000000000000
2 -3.155280263395 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.29845594564476 0.00000000000000 0.00000000000000
2 0.29813843931961 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.26294002220847 -0.00000000000000 -0.00000000000000
2 0.26294002220847 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.5180849E-01 2.6294002E-01 -2.589E-10 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -13.52091843776869 -0.00000000000000 -0.00000000000000
2 13.52091843776869 -0.00000000000000 -0.00000000000000
frms,max,avg= 7.8063059E+00 1.3520918E+01 -1.331E-08 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 10.000000000000 10.000000000000 bohr
= 6.350126503080 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t33o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.39602 Average Vxc (hartree)= -0.05854
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.39602
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.09318607374560E+00
hartree : 8.31441752530089E-01
xc : -6.69361977446847E-01
Ewald energy : 3.60211990582588E-01
psp_core : 1.39956766170961E-04
local_psp : -2.67369445797151E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.05807666179391E+00
total_energy_eV : -2.87917301973816E+01
band_energy : -7.92036617028790E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.10848087E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.07804928E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.07804928E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.6699E-02 GPa]
- sigma(1 1)= -6.20336385E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.17172994E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.17172994E+00 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: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 280, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, 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 2.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 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 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.2000000E+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= 24 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t33o_DS2_WFK
_setup2: Arith. and geom. avg. npw (full set) are 559.000 559.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 12, nline: 3, wfoptalg: 0, }
tolerances: {tolvrs: 7.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0582341762116 -1.058E+00 8.483E-13 8.186E-06
ETOT 2 -1.0582341881950 -1.198E-08 2.222E-14 8.720E-07
ETOT 3 -1.0582341895622 -1.367E-09 7.998E-12 8.166E-09
ETOT 4 -1.0582341895634 -1.134E-12 1.317E-14 4.209E-10
ETOT 5 -1.0582341895634 -6.550E-14 2.046E-16 1.288E-10
ETOT 6 -1.0582341895635 -3.197E-14 1.071E-16 3.205E-12
ETOT 7 -1.0582341895634 3.619E-14 2.253E-18 4.941E-13
ETOT 8 -1.0582341895634 5.329E-15 4.546E-20 4.835E-14
ETOT 9 -1.0582341895634 -1.332E-15 1.605E-20 6.080E-17
ETOT 10 -1.0582341895634 -1.354E-14 4.136E-23 2.879E-17
ETOT 11 -1.0582341895634 -3.553E-15 6.269E-24 2.613E-18
ETOT 12 -1.0582341895634 -3.109E-15 6.743E-25 2.299E-20
At SCF step 12 vres2 = 2.30E-20 < tolvrs= 7.00E-20 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.10309098E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.07728136E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.07728136E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 12.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+03
convergence: {deltae: -3.109E-15, res2: 2.299E-20, residm: 6.743E-25, diffor: null, }
etotal : -1.05823419E+00
entropy : 0.00000000E+00
fermie : -3.95945664E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.10309098E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.07728136E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.07728136E-04, ]
pressure_GPa: -5.0478E-02
xred :
- [ -4.7000E-02, 0.0000E+00, 0.0000E+00, H]
- [ 4.7000E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.62152810E-01, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.62152810E-01, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.62152810E-01, max: 2.62152810E-01, mean: 2.62152810E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.58558757
2 2.00000 1.58558757
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 67.434E-26; max= 67.434E-26
reduced coordinates (array xred) for 2 atoms
-0.047000000000 0.000000000000 0.000000000000
0.047000000000 0.000000000000 0.000000000000
rms dE/dt= 1.8162E+00; max dE/dt= 3.1458E+00; dE/dt below (all hartree)
1 3.145833725885 0.000000000000 0.000000000000
2 -3.145833725883 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.29845594564476 0.00000000000000 0.00000000000000
2 0.29845594564476 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.26215281049035 -0.00000000000000 -0.00000000000000
2 0.26215281049035 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.5135400E-01 2.6215281E-01 -6.506E-14 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -13.48043838705419 -0.00000000000000 -0.00000000000000
2 13.48043838705419 -0.00000000000000 -0.00000000000000
frms,max,avg= 7.7829347E+00 1.3480438E+01 -3.345E-12 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 10.000000000000 10.000000000000 bohr
= 6.350126503080 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t33o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.39595 Average Vxc (hartree)= -0.05855
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.39595
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.09286925635867E+00
hartree : 8.31245191641321E-01
xc : -6.69271171676338E-01
Ewald energy : 3.59741353824815E-01
psp_core : 1.39956766170961E-04
local_psp : -2.67295877647808E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.05823418956344E+00
total_energy_eV : -2.87960167459867E+01
band_energy : -7.91891328808669E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.10309098E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.07728136E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.07728136E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.0478E-02 GPa]
- sigma(1 1)= -6.18750624E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.16947066E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.16947066E+00 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: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 280, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, 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 3.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 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 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.2000000E+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= 24 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t33o_DS3_WFK
_setup2: Arith. and geom. avg. npw (full set) are 559.000 559.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 12, nline: 3, wfoptalg: 0, }
tolerances: {tolvrs: 7.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0583912321304 -1.058E+00 8.508E-13 8.231E-06
ETOT 2 -1.0583912441188 -1.199E-08 2.230E-14 8.741E-07
ETOT 3 -1.0583912454860 -1.367E-09 7.990E-12 8.421E-09
ETOT 4 -1.0583912454871 -1.115E-12 1.287E-14 4.248E-10
ETOT 5 -1.0583912454872 -8.704E-14 2.246E-16 1.297E-10
ETOT 6 -1.0583912454871 1.354E-14 1.112E-16 3.320E-12
ETOT 7 -1.0583912454871 5.551E-15 2.321E-18 4.990E-13
ETOT 8 -1.0583912454872 -4.485E-14 4.652E-20 4.850E-14
ETOT 9 -1.0583912454872 2.509E-14 1.601E-20 7.111E-17
ETOT 10 -1.0583912454872 -2.287E-14 4.614E-23 2.704E-17
ETOT 11 -1.0583912454872 1.776E-15 5.715E-24 2.548E-18
ETOT 12 -1.0583912454872 8.660E-15 7.098E-25 1.873E-20
At SCF step 12 vres2 = 1.87E-20 < tolvrs= 7.00E-20 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.09770692E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.07651393E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.07651393E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 12.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+03
convergence: {deltae: 8.660E-15, res2: 1.873E-20, residm: 7.098E-25, diffor: null, }
etotal : -1.05839125E+00
entropy : 0.00000000E+00
fermie : -3.95873043E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.09770692E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.07651393E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.07651393E-04, ]
pressure_GPa: -5.4253E-02
xred :
- [ -4.7000E-02, 0.0000E+00, 0.0000E+00, H]
- [ 4.7050E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.61367202E-01, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.61367202E-01, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.61367202E-01, max: 2.61367202E-01, mean: 2.61367202E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.58532350
2 2.00000 1.58548502
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 70.982E-26; max= 70.982E-26
reduced coordinates (array xred) for 2 atoms
-0.047000000000 0.000000000000 0.000000000000
0.047050000000 0.000000000000 0.000000000000
rms dE/dt= 1.8108E+00; max dE/dt= 3.1364E+00; dE/dt below (all hartree)
1 3.136406419946 0.000000000000 0.000000000000
2 -3.136406426097 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.29845594564476 0.00000000000000 0.00000000000000
2 0.29877345196991 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.26136720191849 -0.00000000000000 -0.00000000000000
2 0.26136720191849 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.5090042E-01 2.6136720E-01 2.563E-10 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -13.44004077342776 -0.00000000000000 -0.00000000000000
2 13.44004077342776 -0.00000000000000 -0.00000000000000
frms,max,avg= 7.7596112E+00 1.3440041E+01 1.318E-08 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 10.000000000000 10.000000000000 bohr
= 6.350126503080 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t33o_DS4_EIG
Fermi (or HOMO) energy (hartree) = -0.39587 Average Vxc (hartree)= -0.05856
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.39587
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.09255249022732E+00
hartree : 8.31048613838855E-01
xc : -6.69180359428358E-01
Ewald energy : 3.59271219424895E-01
psp_core : 1.39956766170961E-04
local_psp : -2.67222316631606E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.05839124548718E+00
total_energy_eV : -2.88002904550150E+01
band_energy : -7.91746086063450E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.09770692E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.07651393E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.07651393E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.4253E-02 GPa]
- sigma(1 1)= -6.17166579E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.16721279E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.16721279E+00 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: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 280, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, 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 4.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 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 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.2000000E+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= 24 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t33o_DS4_WFK
_setup2: Arith. and geom. avg. npw (full set) are 559.000 559.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 12, nline: 3, wfoptalg: 0, }
tolerances: {tolvrs: 7.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0585478171644 -1.059E+00 8.533E-13 8.295E-06
ETOT 2 -1.0585478291578 -1.199E-08 2.237E-14 8.770E-07
ETOT 3 -1.0585478305248 -1.367E-09 7.974E-12 8.834E-09
ETOT 4 -1.0585478305260 -1.171E-12 1.229E-14 4.311E-10
ETOT 5 -1.0585478305260 -4.818E-14 2.492E-16 1.315E-10
ETOT 6 -1.0585478305261 -4.685E-14 1.173E-16 3.493E-12
ETOT 7 -1.0585478305261 1.510E-14 2.435E-18 5.063E-13
ETOT 8 -1.0585478305261 6.661E-15 5.021E-20 4.517E-14
ETOT 9 -1.0585478305261 -1.421E-14 1.510E-20 9.352E-17
ETOT 10 -1.0585478305260 1.688E-14 5.185E-23 2.449E-17
ETOT 11 -1.0585478305260 3.997E-15 5.103E-24 2.466E-18
ETOT 12 -1.0585478305260 9.104E-15 7.711E-25 2.150E-20
At SCF step 12 vres2 = 2.15E-20 < tolvrs= 7.00E-20 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.09232869E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.07574697E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.07574697E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 12.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+03
convergence: {deltae: 9.104E-15, res2: 2.150E-20, residm: 7.711E-25, diffor: null, }
etotal : -1.05854783E+00
entropy : 0.00000000E+00
fermie : -3.95800444E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.09232869E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.07574697E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.07574697E-04, ]
pressure_GPa: -5.8023E-02
xred :
- [ -4.7000E-02, 0.0000E+00, 0.0000E+00, H]
- [ 4.7100E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.60583193E-01, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.60583193E-01, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.60583193E-01, max: 2.60583193E-01, mean: 2.60583193E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.58505929
2 2.00000 1.58538237
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 77.110E-26; max= 77.110E-26
reduced coordinates (array xred) for 2 atoms
-0.047000000000 0.000000000000 0.000000000000
0.047100000000 0.000000000000 0.000000000000
rms dE/dt= 1.8054E+00; max dE/dt= 3.1270E+00; dE/dt below (all hartree)
1 3.126998313780 0.000000000000 0.000000000000
2 -3.126998326025 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.29845594564476 0.00000000000000 0.00000000000000
2 0.29909095829507 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.26058319332521 -0.00000000000000 -0.00000000000000
2 0.26058319332521 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.5044778E-01 2.6058319E-01 5.102E-10 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -13.39972543400058 -0.00000000000000 -0.00000000000000
2 13.39972543400058 -0.00000000000000 -0.00000000000000
frms,max,avg= 7.7363351E+00 1.3399725E+01 2.624E-08 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 10.000000000000 10.000000000000 bohr
= 6.350126503080 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t33o_DS5_EIG
Fermi (or HOMO) energy (hartree) = -0.39580 Average Vxc (hartree)= -0.05857
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.39580
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.09223577556084E+00
hartree : 8.30852019240423E-01
xc : -6.69089540758455E-01
Ewald energy : 3.58801586583330E-01
psp_core : 1.39956766170961E-04
local_psp : -2.67148762791835E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.05854783052604E+00
total_energy_eV : -2.88045513506142E+01
band_energy : -7.91600888853783E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.09232869E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.07574697E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.07574697E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.8023E-02 GPa]
- sigma(1 1)= -6.15584249E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.16495632E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.16495632E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 559, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 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 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.2000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 2 along direction 1
Found 4 symmetries that leave the perturbation invariant.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 7, nstep: 18, nline: 3, wfoptalg: 0, }
tolerances: {tolvrs: 7.00E-20, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 199.11033399982 -9.556E+01 3.985E-01 4.593E+03
ETOT 2 191.73516223358 -7.375E+00 8.694E-03 1.134E+03
ETOT 3 188.76247606809 -2.973E+00 7.248E-03 1.314E+01
ETOT 4 188.73937367402 -2.310E-02 4.419E-05 2.955E+00
ETOT 5 188.73835283514 -1.021E-03 2.945E-06 1.093E-01
ETOT 6 188.73828759923 -6.524E-05 6.866E-08 1.476E-02
ETOT 7 188.73824626592 -4.133E-05 1.389E-07 3.471E-04
ETOT 8 188.73824614366 -1.223E-07 4.492E-10 7.488E-05
ETOT 9 188.73824613226 -1.139E-08 2.044E-11 5.804E-06
ETOT 10 188.73824613073 -1.537E-09 4.549E-12 2.772E-07
ETOT 11 188.73824613071 -1.295E-11 4.426E-14 4.587E-09
ETOT 12 188.73824613071 -7.304E-12 1.287E-14 6.584E-11
ETOT 13 188.73824613071 1.080E-12 6.899E-18 4.220E-11
ETOT 14 188.73824613071 -1.677E-12 1.181E-18 2.470E-12
ETOT 15 188.73824613071 4.420E-12 1.701E-20 4.329E-14
ETOT 16 188.73824613070 -5.045E-12 3.297E-20 2.652E-14
ETOT 17 188.73824613071 1.066E-12 1.269E-21 3.122E-16
ETOT 18 188.73824613071 7.958E-13 1.916E-22 1.222E-18
scprqt: WARNING -
nstep= 18 was not enough SCF cycles to converge;
potential residual= 1.222E-18 exceeds tolvrs= 7.000E-20
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.161E-23; max= 19.161E-23
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.10988495E+02 eigvalue= 3.35341192E+01 local= -6.04101499E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.11855346E+02 Hartree= 4.02580605E+01 xc= -1.84428519E+01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 0.00000000E+00 enl1= 0.00000000E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.05927673E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 9.37228260E+01 fr.nonlo= 0.00000000E+00 Ewald= 2.00943093E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.1887382461E+03 Ha. Also 2DEtotal= 0.513582886453E+04 eV
(2DErelax= -1.0592767318E+02 Ha. 2DEnonrelax= 2.9466591931E+02 Ha)
( non-var. 2DEtotal : 1.8873824613E+02 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 -188.7383697625 0.0000000000
1 1 2 2 -0.0000000000 0.0000000000
1 1 3 2 0.0000000000 -0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 3 1 -0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 -0.0000000000 0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 1 2 0.0000000000 -0.0000000000
3 1 2 2 0.0000000000 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
1 2 1 1 -188.7383697625 -0.0000000000
1 2 2 1 0.0000000000 -0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 188.7382461308 0.0000000000
1 2 2 2 -0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 -0.0000000000 -0.0000000000
2 2 3 1 0.0000000000 -0.0000000000
2 2 1 2 -0.0000000000 0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 -0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 2 4 0.0000000000 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 4 0.0000000000 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 1 2 -1.3106831234 0.0000000000
1 1 2 2 -0.0000000000 0.0000000000
1 1 3 2 0.0000000000 -0.0000000000
2 1 1 1 0.0000000000 0.0000000000
2 1 3 1 -0.0000000000 0.0000000000
2 1 1 2 0.0000000000 0.0000000000
2 1 3 2 0.0000000000 0.0000000000
3 1 1 1 -0.0000000000 0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 1 2 0.0000000000 -0.0000000000
3 1 2 2 0.0000000000 0.0000000000
1 2 1 1 -1.3106831234 -0.0000000000
1 2 2 1 0.0000000000 -0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 1 2 1.3106822648 0.0000000000
1 2 2 2 -0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
2 2 1 1 -0.0000000000 -0.0000000000
2 2 3 1 0.0000000000 -0.0000000000
2 2 1 2 -0.0000000000 0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 0.0000000000 -0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
2.670782E-02
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 5.861688E+03
chkph3 : WARNING -
Dynamical matrix incomplete, phonon frequencies may be wrong, see the log file for more explanations.
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.2000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 1.00800000E+00
asr 0
chneut 0
diemac 1.00000000E+00
diemix1 5.00000000E-01
diemix2 5.00000000E-01
diemix3 5.00000000E-01
diemix4 5.00000000E-01
diemix5 5.00000000E-01
diemix6 3.50000000E-01
ecut 4.50000000E+00 Hartree
etotal1 -1.0579186612E+00
etotal2 -1.0580766618E+00
etotal3 -1.0582341896E+00
etotal4 -1.0583912455E+00
etotal5 -1.0585478305E+00
etotal6 1.8873824613E+02
fcart1 -2.6372884024E-01 -0.0000000000E+00 -0.0000000000E+00
2.6372884024E-01 -0.0000000000E+00 -0.0000000000E+00
fcart2 -2.6294002221E-01 -0.0000000000E+00 -0.0000000000E+00
2.6294002221E-01 -0.0000000000E+00 -0.0000000000E+00
fcart3 -2.6215281049E-01 -0.0000000000E+00 -0.0000000000E+00
2.6215281049E-01 -0.0000000000E+00 -0.0000000000E+00
fcart4 -2.6136720192E-01 -0.0000000000E+00 -0.0000000000E+00
2.6136720192E-01 -0.0000000000E+00 -0.0000000000E+00
fcart5 -2.6058319333E-01 -0.0000000000E+00 -0.0000000000E+00
2.6058319333E-01 -0.0000000000E+00 -0.0000000000E+00
fcart6 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getwfk1 -1
getwfk2 -1
getwfk3 -1
getwfk4 -1
getwfk5 -1
getwfk6 3
istwfk1 2
istwfk2 2
istwfk3 2
istwfk4 2
istwfk5 2
istwfk6 1
jdtset 1 2 3 4 5 6
kptopt 0
P mkmem 1
P mkqmem 1
P mk1mem 1
natom 2
nband 1
ndtset 6
ngfft 24 20 20
nkpt 1
nline 3
nqpt1 0
nqpt2 0
nqpt3 0
nqpt4 0
nqpt5 0
nqpt6 1
nstep1 12
nstep2 12
nstep3 12
nstep4 12
nstep5 12
nstep6 18
nsym 4
ntypat 1
occ 2.000000
optdriver1 0
optdriver2 0
optdriver3 0
optdriver4 0
optdriver5 0
optdriver6 1
prtpot1 0
prtpot2 0
prtpot3 0
prtpot4 0
prtpot5 0
prtpot6 1
rfatpol1 1 2
rfatpol2 1 2
rfatpol3 1 2
rfatpol4 1 2
rfatpol5 1 2
rfatpol6 2 2
rfdir1 1 1 1
rfdir2 1 1 1
rfdir3 1 1 1
rfdir4 1 1 1
rfdir5 1 1 1
rfdir6 1 0 0
rfphon1 0
rfphon2 0
rfphon3 0
rfphon4 0
rfphon5 0
rfphon6 1
spgroup 25
strten1 -2.1138766103E-04 1.0788176650E-04 1.0788176649E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 -2.1084808730E-04 1.0780492759E-04 1.0780492758E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 -2.1030909773E-04 1.0772813631E-04 1.0772813631E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 -2.0977069171E-04 1.0765139276E-04 1.0765139275E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 -2.0923286866E-04 1.0757469697E-04 1.0757469697E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 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
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 -1
tolvrs 7.00000000E-20
typat 1 1
xangst1 -2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
2.9782093299E-01 0.0000000000E+00 0.0000000000E+00
xangst2 -2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
2.9813843932E-01 0.0000000000E+00 0.0000000000E+00
xangst3 -2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
xangst4 -2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
2.9877345197E-01 0.0000000000E+00 0.0000000000E+00
xangst5 -2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
2.9909095830E-01 0.0000000000E+00 0.0000000000E+00
xangst6 -2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
xcart1 -5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
5.6280000000E-01 0.0000000000E+00 0.0000000000E+00
xcart2 -5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
5.6340000000E-01 0.0000000000E+00 0.0000000000E+00
xcart3 -5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
xcart4 -5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
5.6460000000E-01 0.0000000000E+00 0.0000000000E+00
xcart5 -5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
5.6520000000E-01 0.0000000000E+00 0.0000000000E+00
xcart6 -5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
xred1 -4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
4.6900000000E-02 0.0000000000E+00 0.0000000000E+00
xred2 -4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
4.6950000000E-02 0.0000000000E+00 0.0000000000E+00
xred3 -4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
xred4 -4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
4.7050000000E-02 0.0000000000E+00 0.0000000000E+00
xred5 -4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
4.7100000000E-02 0.0000000000E+00 0.0000000000E+00
xred6 -4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
znucl 1.00000
================================================================================
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
================================================================================
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In this spirit, please find below suggested citations of work written by ABINIT developers,
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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] 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
-
- [2] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
-
- [3] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
- interatomic force constants from density-functional perturbation theory,
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
-
- [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
-
- Proc. 0 individual time (sec): cpu= 1.2 wall= 4.6
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