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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 19h09 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t80/t80.abi
- output file -> t80.abo
- root for input files -> t80i
- root for output files -> t80o
DATASET 1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 3 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 45 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 5440 nfft = 91125 nkpt = 1
================================================================================
P This job should need less than 28.328 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.085 Mbytes ; DEN or POT disk file : 0.697 Mbytes.
================================================================================
DATASET 2 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 45 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 5440 nfft = 91125 nkpt = 1
================================================================================
P This job should need less than 28.328 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.085 Mbytes ; DEN or POT disk file : 0.697 Mbytes.
================================================================================
DATASET 3 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = 7 lmnmax = 1 lnmax = 1
mgfft = 45 mpssoang = 1 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 16 n1xccc = 0 ntypat = 1 occopt = 1
xclevel = 1
- mband = 1 mffmem = 1 mkmem = 4
- mkqmem = 4 mk1mem = 4 mpw = 5440
nfft = 91125 nkpt = 4
================================================================================
P This job should need less than 21.602 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.334 Mbytes ; DEN or POT disk file : 0.697 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 1.4000000000E+01 1.4000000000E+01 1.4000000000E+01 Bohr
amu 1.00794000E+00
asr 0
chneut 0
diemac 2.00000000E+00
ecut 1.20000000E+01 Hartree
ecutsm 1.00000000E+00 Hartree
- fftalg 512
getwfk1 0
getwfk2 -1
getwfk3 -1
getxcart1 0
getxcart2 -1
getxcart3 -2
ionmov1 3
ionmov2 0
ionmov3 0
jdtset 1 2 3
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt3 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kptopt1 1
kptopt2 1
kptopt3 2
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 2.80000000E+04
P mkmem1 1
P mkmem2 1
P mkmem3 4
P mkqmem1 1
P mkqmem2 1
P mkqmem3 4
P mk1mem1 1
P mk1mem2 1
P mk1mem3 4
natom 2
nband1 1
nband2 1
nband3 1
ndtset 3
ngfft 45 45 45
nkpt1 1
nkpt2 1
nkpt3 4
nqpt1 0
nqpt2 0
nqpt3 1
nstep 40
nsym 16
ntime1 10
ntime2 1
ntime3 1
ntypat 1
occ1 2.000000
occ2 2.000000
occ3 2.000000
optdriver1 0
optdriver2 0
optdriver3 1
optforces1 1
optforces2 2
optforces3 2
prtpot1 0
prtpot2 0
prtpot3 1
rfphon1 0
rfphon2 0
rfphon3 1
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 123
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
-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
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
toldff1 1.00000000E-06
toldff2 0.00000000E+00
toldff3 0.00000000E+00
tolmxf1 1.00000000E-05
tolmxf2 5.00000000E-05
tolmxf3 5.00000000E-05
tolvrs1 0.00000000E+00
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-09
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-22
tolwfr3 0.00000000E+00
typat 1 1
wtk1 1.00000
wtk2 1.00000
wtk3 0.25000 0.25000 0.25000 0.25000
xangst 3.8454844335E-01 0.0000000000E+00 0.0000000000E+00
-3.8454844335E-01 0.0000000000E+00 0.0000000000E+00
xcart 7.2669124276E-01 0.0000000000E+00 0.0000000000E+00
-7.2669124276E-01 0.0000000000E+00 0.0000000000E+00
xred 5.1906517340E-02 0.0000000000E+00 0.0000000000E+00
-5.1906517340E-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.
================================================================================
== 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: 5440, }
cutoff_energies: {ecut: 12.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 3, 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)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
Unit cell volume ucvol= 2.7440000E+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= 45 45 45
ecut(hartree)= 12.000 => boxcut(ratio)= 2.01544
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/01h.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/01h.pspgth
- Goedecker-Teter-Hutter Wed May 8 14:27:44 EDT 1996
- 1.00000 1.00000 960508 znucl, zion, pspdat
2 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2000000
cc1= -4.0663326; cc2= 0.6778322; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.0000000; h1s= 0.0000000; h2s= 0.0000000
rrp= 0.0000000; h1p= 0.0000000
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -0.00480358
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
-1.92143215E-02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 5440.000 5440.000
================================================================================
=== [ionmov= 3] Broyden-Fletcher-Goldfarb-Shanno method (forces,Tot energy)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1076598067447 -1.108E+00 4.596E-07 1.458E+01 5.542E-03 5.542E-03
ETOT 2 -1.1097621844515 -2.102E-03 6.218E-11 2.533E+00 1.057E-02 1.611E-02
ETOT 3 -1.1097786589699 -1.647E-05 2.514E-08 1.631E-01 7.006E-04 1.541E-02
ETOT 4 -1.1097814356319 -2.777E-06 3.706E-09 8.924E-03 7.808E-04 1.620E-02
ETOT 5 -1.1097821551840 -7.196E-07 3.938E-10 1.738E-05 2.754E-04 1.592E-02
ETOT 6 -1.1097821571418 -1.958E-09 1.401E-11 5.496E-07 9.600E-06 1.593E-02
ETOT 7 -1.1097821571683 -2.652E-11 1.015E-14 4.945E-09 5.610E-07 1.593E-02
ETOT 8 -1.1097821571682 6.883E-14 4.119E-17 1.276E-10 7.600E-08 1.593E-02
At SCF step 8, forces are converged :
for the second time, max diff in force= 7.600E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.29587319E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.62550733E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.62550733E-08 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 14.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 14.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 14.0000000, ]
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7440000E+03
convergence: {deltae: 6.883E-14, res2: 1.276E-10, residm: 4.119E-17, diffor: 7.600E-08, }
etotal : -1.10978216E+00
entropy : 0.00000000E+00
fermie : -3.62878760E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.29587319E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.62550733E-08, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.62550733E-08, ]
pressure_GPa: 7.9862E-02
xred :
- [ 5.1907E-02, 0.0000E+00, 0.0000E+00, H]
- [ -5.1907E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ 1.59286716E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ -1.59286716E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 1.59286716E-02, max: 1.59286716E-02, mean: 1.59286716E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.43400960
2 2.00000 1.43400960
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
7.26691242760000E-01 0.00000000000000E+00 0.00000000000000E+00
-7.26691242760000E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
5.19065173400000E-02 0.00000000000000E+00 0.00000000000000E+00
-5.19065173400000E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.59287E-02 9.19642E-03 (free atoms)
1.59286716191358E-02 -0.00000000000000E+00 -0.00000000000000E+00
-1.59286716191358E-02 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.23001402667901E-01 -0.00000000000000E+00 -0.00000000000000E+00
2.23001402667901E-01 0.00000000000000E+00 0.00000000000000E+00
Total energy (etotal) [Ha]= -1.10978215716824E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1101292324839 -1.110E+00 6.053E-11 1.874E-02 9.993E-03 5.935E-03
ETOT 2 -1.1101308623085 -1.630E-06 4.302E-13 7.347E-04 1.418E-04 6.077E-03
ETOT 3 -1.1101308869057 -2.460E-08 3.255E-11 1.227E-04 6.384E-05 6.141E-03
ETOT 4 -1.1101308916659 -4.760E-09 3.540E-12 3.993E-07 2.325E-05 6.118E-03
ETOT 5 -1.1101308918246 -1.587E-10 1.042E-12 4.208E-08 2.677E-06 6.120E-03
ETOT 6 -1.1101308918255 -8.624E-13 7.386E-16 7.817E-10 2.131E-07 6.120E-03
ETOT 7 -1.1101308918255 -4.441E-15 4.298E-18 3.279E-11 3.343E-08 6.120E-03
At SCF step 7, forces are converged :
for the second time, max diff in force= 3.343E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.18498541E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.92866975E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.92866975E-08 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 14.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 14.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 14.0000000, ]
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7440000E+03
convergence: {deltae: -4.441E-15, res2: 3.279E-11, residm: 4.298E-18, diffor: 3.343E-08, }
etotal : -1.11013089E+00
entropy : 0.00000000E+00
fermie : -3.60145856E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.18498541E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.92866975E-08, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.92866975E-08, ]
pressure_GPa: 2.9876E-02
xred :
- [ 5.3044E-02, 0.0000E+00, 0.0000E+00, H]
- [ -5.3044E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ 6.12009314E-03, -0.00000000E+00, -0.00000000E+00, ]
- [ -6.12009314E-03, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 6.12009314E-03, max: 6.12009314E-03, mean: 6.12009314E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.41295221
2 2.00000 1.41295221
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
7.42619914379136E-01 0.00000000000000E+00 0.00000000000000E+00
-7.42619914379136E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
5.30442795985097E-02 0.00000000000000E+00 0.00000000000000E+00
-5.30442795985097E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.12009E-03 3.53344E-03 (free atoms)
6.12009314333311E-03 -0.00000000000000E+00 -0.00000000000000E+00
-6.12009314333311E-03 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-8.56813040066635E-02 -0.00000000000000E+00 -0.00000000000000E+00
8.56813040066635E-02 0.00000000000000E+00 0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11013089182550E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.48735E-04
Relative =-3.14188E-04
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1101952843982 -1.110E+00 2.790E-11 8.500E-03 6.263E-03 1.428E-04
ETOT 2 -1.1101960133827 -7.290E-07 1.919E-13 3.314E-04 1.004E-04 4.241E-05
ETOT 3 -1.1101960241507 -1.077E-08 1.414E-11 5.516E-05 4.149E-05 9.190E-07
ETOT 4 -1.1101960261953 -2.045E-09 1.546E-12 1.779E-07 1.507E-05 1.599E-05
ETOT 5 -1.1101960262677 -7.244E-11 4.751E-13 1.884E-08 1.794E-06 1.420E-05
ETOT 6 -1.1101960262684 -6.479E-13 3.266E-16 3.515E-10 1.436E-07 1.434E-05
ETOT 7 -1.1101960262682 1.652E-13 1.884E-18 1.492E-11 2.210E-08 1.432E-05
At SCF step 7, forces are converged :
for the second time, max diff in force= 2.210E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.25484620E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.47966522E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.47966522E-08 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 14.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 14.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 14.0000000, ]
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7440000E+03
convergence: {deltae: 1.652E-13, res2: 1.492E-11, residm: 1.884E-18, diffor: 2.210E-08, }
etotal : -1.11019603E+00
entropy : 0.00000000E+00
fermie : -3.58334995E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.25484620E-07, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.47966522E-08, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.47966522E-08, ]
pressure_GPa: -2.5016E-03
xred :
- [ 5.3814E-02, 0.0000E+00, 0.0000E+00, H]
- [ -5.3814E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.43176824E-05, -0.00000000E+00, -0.00000000E+00, ]
- [ 1.43176824E-05, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 1.43176824E-05, max: 1.43176824E-05, mean: 1.43176824E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.40719823
2 2.00000 1.40719823
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
7.53401077403634E-01 0.00000000000000E+00 0.00000000000000E+00
-7.53401077403634E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
5.38143626716881E-02 0.00000000000000E+00 0.00000000000000E+00
-5.38143626716881E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.43177E-05 8.26632E-06 (free atoms)
-1.43176824094928E-05 -0.00000000000000E+00 -0.00000000000000E+00
1.43176824094928E-05 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.00447553732900E-04 0.00000000000000E+00 0.00000000000000E+00
-2.00447553732900E-04 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11019602626821E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.51344E-05
Relative =-5.86710E-05
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1101960266287 -1.110E+00 1.795E-16 6.710E-08 1.441E-05 9.391E-08
ETOT 2 -1.1101960266395 -1.083E-11 3.202E-19 1.399E-09 7.177E-09 1.011E-07
ETOT 3 -1.1101960266396 -1.217E-13 1.768E-15 3.301E-10 1.323E-07 3.121E-08
At SCF step 3, forces are converged :
for the second time, max diff in force= 1.323E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17657366E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.47653331E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.47653331E-08 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 14.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 14.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 14.0000000, ]
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7440000E+03
convergence: {deltae: -1.217E-13, res2: 3.301E-10, residm: 1.768E-15, diffor: 1.323E-07, }
etotal : -1.11019603E+00
entropy : 0.00000000E+00
fermie : -3.58339544E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17657366E-07, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.47653331E-08, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.47653331E-08, ]
pressure_GPa: -2.4242E-03
xred :
- [ 5.3813E-02, 0.0000E+00, 0.0000E+00, H]
- [ -5.3813E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -3.12144587E-08, -0.00000000E+00, -0.00000000E+00, ]
- [ 3.12144587E-08, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 3.12144587E-08, max: 3.12144587E-08, mean: 3.12144587E-08, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.40721462
2 2.00000 1.40721462
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
7.53375104058930E-01 0.00000000000000E+00 0.00000000000000E+00
-7.53375104058930E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
5.38125074327807E-02 0.00000000000000E+00 0.00000000000000E+00
-5.38125074327807E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.12145E-08 1.80217E-08 (free atoms)
-3.12144586825781E-08 -0.00000000000000E+00 -0.00000000000000E+00
3.12144586825781E-08 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.37002421556093E-07 0.00000000000000E+00 0.00000000000000E+00
-4.37002421556093E-07 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11019602663965E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.71433E-10
Relative =-3.34565E-10
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 3.1214E-08 < tolmxf= 1.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.677E-16; max= 17.677E-16
reduced coordinates (array xred) for 2 atoms
0.053812507433 0.000000000000 0.000000000000
-0.053812507433 0.000000000000 0.000000000000
rms dE/dt= 2.5230E-07; max dE/dt= 4.3700E-07; dE/dt below (all hartree)
1 0.000000437002 0.000000000000 0.000000000000
2 -0.000000437002 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.39866893458711 0.00000000000000 0.00000000000000
2 -0.39866893458711 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000003121446 -0.00000000000000 -0.00000000000000
2 0.00000003121446 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.8021676E-08 3.1214459E-08 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000160511187 -0.00000000000000 -0.00000000000000
2 0.00000160511187 -0.00000000000000 -0.00000000000000
frms,max,avg= 9.2671177E-07 1.6051119E-06 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 14.000000000000 14.000000000000 14.000000000000 bohr
= 7.408480920260 7.408480920260 7.408480920260 angstroms
prteigrs : about to open file t80o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.35834 Average Vxc (hartree)= -0.03188
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.35834
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 9.85143670679275E-01
hartree : 8.45085801116811E-01
xc : -6.26296738025606E-01
Ewald energy : 2.60114493018110E-01
psp_core : -7.00230376355282E-06
local_psp : -2.57423625112447E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.11019602663965E+00
total_energy_eV : -3.02099702407382E+01
band_energy : -7.16679088456271E-01
...
rms coord change= 1.1004E-03 atom, delta coord (reduced):
1 0.001905990093 0.000000000000 0.000000000000
2 -0.001905990093 0.000000000000 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17657366E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.47653331E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.47653331E-08 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.4242E-03 GPa]
- sigma(1 1)= 3.46159864E-03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.90546156E-03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.90546156E-03 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: 5440, }
cutoff_energies: {ecut: 12.0, 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.
find_getdtset : getxcart/=0, take data from output of dataset with index 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)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
Unit cell volume ucvol= 2.7440000E+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= 45 45 45
ecut(hartree)= 12.000 => boxcut(ratio)= 2.01544
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t80o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 5440.000 5440.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-22, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.1101960266397 -1.110E+00 7.942E-22 1.032E-11
ETOT 2 -1.1101960266397 3.020E-14 6.380E-23 1.971E-13
At SCF step 2 max residual= 6.38E-23 < tolwfr= 1.00E-22 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17649564E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.48074218E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.48074218E-08 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 14.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 14.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 14.0000000, ]
lattice_lengths: [ 14.00000, 14.00000, 14.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7440000E+03
convergence: {deltae: 3.020E-14, res2: 1.971E-13, residm: 6.380E-23, diffor: null, }
etotal : -1.11019603E+00
entropy : 0.00000000E+00
fermie : -3.58339298E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.17649564E-07, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 6.48074218E-08, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.48074218E-08, ]
pressure_GPa: -2.4249E-03
xred :
- [ 5.3813E-02, 0.0000E+00, 0.0000E+00, H]
- [ -5.3813E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ 7.79638526E-09, -0.00000000E+00, -0.00000000E+00, ]
- [ -7.79638526E-09, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 7.79638526E-09, max: 7.79638526E-09, mean: 7.79638526E-09, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.40721449
2 2.00000 1.40721449
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 63.801E-24; max= 63.801E-24
reduced coordinates (array xred) for 2 atoms
0.053812507433 0.000000000000 0.000000000000
-0.053812507433 0.000000000000 0.000000000000
rms dE/dt= 6.3017E-08; max dE/dt= 1.0915E-07; dE/dt below (all hartree)
1 -0.000000109149 0.000000000000 0.000000000000
2 0.000000109149 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.39866893458711 0.00000000000000 0.00000000000000
2 -0.39866893458711 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00000000779639 -0.00000000000000 -0.00000000000000
2 -0.00000000779639 -0.00000000000000 -0.00000000000000
frms,max,avg= 4.5012451E-09 7.7963853E-09 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000040090622 -0.00000000000000 -0.00000000000000
2 -0.00000040090622 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.3146331E-07 4.0090622E-07 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 14.000000000000 14.000000000000 14.000000000000 bohr
= 7.408480920260 7.408480920260 7.408480920260 angstroms
prteigrs : about to open file t80o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.35834 Average Vxc (hartree)= -0.03188
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.35834
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 9.85143477067192E-01
hartree : 8.45085667548913E-01
xc : -6.26296675138372E-01
Ewald energy : 2.60114493018110E-01
psp_core : -7.00230376355282E-06
local_psp : -2.57423598683179E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.11019602663971E+00
total_energy_eV : -3.02099702407400E+01
band_energy : -7.16678596896776E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.17649564E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.48074218E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.48074218E-08 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.4249E-03 GPa]
- sigma(1 1)= 3.46136909E-03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.90669986E-03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.90669986E-03 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: 4, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 5440, }
cutoff_energies: {ecut: 12.0, 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 2.
find_getdtset : getxcart/=0, take data from output of dataset with index 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)= 14.0000000 0.0000000 0.0000000 G(1)= 0.0714286 0.0000000 0.0000000
R(2)= 0.0000000 14.0000000 0.0000000 G(2)= 0.0000000 0.0714286 0.0000000
R(3)= 0.0000000 0.0000000 14.0000000 G(3)= 0.0000000 0.0000000 0.0714286
Unit cell volume ucvol= 2.7440000E+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= 45 45 45
ecut(hartree)= 12.000 => boxcut(ratio)= 2.01544
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 1
2) idir= 2 ipert= 1
================================================================================
The perturbation idir= 3 ipert= 1 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 1 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 2 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
The perturbation idir= 3 ipert= 2 is
symmetric of a previously calculated perturbation.
So, its SCF calculation is not needed.
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 1
Found 8 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 1 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-09, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 71.381854253197 -1.583E+02 1.398E+00 2.286E+04
ETOT 2 55.044379835455 -1.634E+01 5.029E-02 1.783E+03
ETOT 3 54.045307574644 -9.991E-01 1.444E-03 1.189E+02
ETOT 4 54.045902263548 5.947E-04 4.965E-05 7.336E+00
ETOT 5 54.039862221517 -6.040E-03 1.011E-05 7.966E-01
ETOT 6 54.039713085039 -1.491E-04 2.682E-07 1.100E-02
ETOT 7 54.039712724176 -3.609E-07 1.886E-09 6.815E-04
ETOT 8 54.039712656862 -6.731E-08 8.082E-11 2.099E-05
ETOT 9 54.039712651609 -5.253E-09 7.605E-12 8.492E-07
ETOT 10 54.039712651568 -4.115E-11 2.400E-14 6.021E-09
ETOT 11 54.039712651552 -1.575E-11 9.582E-16 2.186E-10
At SCF step 11 vres2 = 2.19E-10 < tolvrs= 1.00E-09 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 95.820E-17; max= 95.820E-17
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.93968423E+02 eigvalue= 3.99153452E+01 local= -8.61104972E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.51277514E+02 Hartree= 5.43985770E+01 xc= -2.65330908E+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= -1.75638757E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.14754118E+02 fr.nonlo= 0.00000000E+00 Ewald= 1.14924352E+02
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.5403971265E+02 Ha. Also 2DEtotal= 0.147049536465E+04 eV
(2DErelax= -1.7563875707E+02 Ha. 2DEnonrelax= 2.2967846972E+02 Ha)
( non-var. 2DEtotal : 5.4039712742E+01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 2
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 2 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-09, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 4.7874959346041 -1.511E+02 5.084E-01 5.414E+03
ETOT 2 -3.30601977549350E-03 -4.791E+00 1.963E-02 1.771E+02
ETOT 3 -1.32163811599924E-02 -9.910E-03 3.294E-05 2.186E+01
ETOT 4 -1.46427819589974E-02 -1.426E-03 1.193E-06 9.785E-01
ETOT 5 -1.46656708355977E-02 -2.289E-05 1.169E-07 9.882E-03
ETOT 6 -1.46663079582368E-02 -6.371E-07 4.746E-10 1.435E-04
ETOT 7 -1.46663096011537E-02 -1.643E-09 5.429E-12 6.154E-06
ETOT 8 -1.46663096611803E-02 -6.003E-11 9.176E-14 1.198E-07
ETOT 9 -1.46663096574002E-02 3.780E-12 1.025E-15 1.489E-09
ETOT 10 -1.46663096601856E-02 -2.785E-12 1.983E-17 1.483E-11
At SCF step 10 vres2 = 1.48E-11 < tolvrs= 1.00E-09 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.832E-18; max= 19.832E-18
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.68746495E+02 eigvalue= 3.25041815E+01 local= -6.06108686E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -3.11884090E+02 Hartree= 3.69495813E+01 xc= -2.16473439E+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= -1.55942045E+02
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 2.12940756E+02 fr.nonlo= 0.00000000E+00 Ewald= -5.70133769E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= -0.1466630966E-01 Ha. Also 2DEtotal= -0.399090581973E+00 eV
(2DErelax= -1.5594204504E+02 Ha. 2DEnonrelax= 1.5592737873E+02 Ha)
( non-var. 2DEtotal : -1.4666286914E-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 1 1 54.0397127417 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 -54.0397140503 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 2 1 -0.0146662869 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 0.0000000000
2 1 2 2 0.0146681945 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 3 1 -0.0146662869 0.0000000000
3 1 1 2 -0.0000000000 -0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 0.0146681945 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
1 2 1 1 -54.0397140503 -0.0000000000
1 2 2 1 -0.0000000000 -0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 54.0397127417 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 2 1 0.0146681945 -0.0000000000
2 2 3 1 -0.0000000000 -0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 -0.0146662869 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 3 1 0.0146681945 -0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 -0.0146662869 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 1 1 0.2757128201 0.0000000000
1 1 2 1 0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 1 2 -0.2757128268 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 2 1 -0.0000748280 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 -0.0000000000 0.0000000000
2 1 2 2 0.0000748377 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 3 1 -0.0000748280 0.0000000000
3 1 1 2 -0.0000000000 -0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 0.0000748377 0.0000000000
1 2 1 1 -0.2757128268 -0.0000000000
1 2 2 1 -0.0000000000 -0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 1 2 0.2757128201 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 2 1 0.0000748377 -0.0000000000
2 2 3 1 -0.0000000000 -0.0000000000
2 2 1 2 0.0000000000 0.0000000000
2 2 2 2 -0.0000748280 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 3 1 0.0000748377 -0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 -0.0000748280 0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
-2.854064E-04 -2.854064E-04 -1.906210E-06 2.301554E-06 2.301555E-06
1.732392E-02
Phonon frequencies in cm-1 :
- -6.263948E+01 -6.263948E+01 -4.183647E-01 5.051328E-01 5.051329E-01
- 3.802160E+03
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.4000000000E+01 1.4000000000E+01 1.4000000000E+01 Bohr
amu 1.00794000E+00
asr 0
chneut 0
diemac 2.00000000E+00
ecut 1.20000000E+01 Hartree
ecutsm 1.00000000E+00 Hartree
etotal1 -1.1101960266E+00
etotal2 -1.1101960266E+00
etotal3 -1.4666309660E-02
fcart1 -3.1214458683E-08 -0.0000000000E+00 -0.0000000000E+00
3.1214458683E-08 -0.0000000000E+00 -0.0000000000E+00
fcart2 7.7963852582E-09 -0.0000000000E+00 -0.0000000000E+00
-7.7963852582E-09 -0.0000000000E+00 -0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getwfk1 0
getwfk2 -1
getwfk3 -1
getxcart1 0
getxcart2 -1
getxcart3 -2
ionmov1 3
ionmov2 0
ionmov3 0
jdtset 1 2 3
kpt1 2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt2 2.50000000E-01 2.50000000E-01 2.50000000E-01
kpt3 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
kptopt1 1
kptopt2 1
kptopt3 2
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 2.80000000E+04
P mkmem1 1
P mkmem2 1
P mkmem3 4
P mkqmem1 1
P mkqmem2 1
P mkqmem3 4
P mk1mem1 1
P mk1mem2 1
P mk1mem3 4
natom 2
nband1 1
nband2 1
nband3 1
ndtset 3
ngfft 45 45 45
nkpt1 1
nkpt2 1
nkpt3 4
nqpt1 0
nqpt2 0
nqpt3 1
nstep 40
nsym 16
ntime1 10
ntime2 1
ntime3 1
ntypat 1
occ1 2.000000
occ2 2.000000
occ3 2.000000
optdriver1 0
optdriver2 0
optdriver3 1
optforces1 1
optforces2 2
optforces3 2
prtpot1 0
prtpot2 0
prtpot3 1
rfphon1 0
rfphon2 0
rfphon3 1
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 123
strten1 1.1765736616E-07 6.4765333081E-08 6.4765333081E-08
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 1.1764956399E-07 6.4807421757E-08 6.4807421757E-08
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 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
-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
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
toldff1 1.00000000E-06
toldff2 0.00000000E+00
toldff3 0.00000000E+00
tolmxf1 1.00000000E-05
tolmxf2 5.00000000E-05
tolmxf3 5.00000000E-05
tolvrs1 0.00000000E+00
tolvrs2 0.00000000E+00
tolvrs3 1.00000000E-09
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-22
tolwfr3 0.00000000E+00
typat 1 1
wtk1 1.00000
wtk2 1.00000
wtk3 0.25000 0.25000 0.25000 0.25000
xangst 3.9866893459E-01 0.0000000000E+00 0.0000000000E+00
-3.9866893459E-01 0.0000000000E+00 0.0000000000E+00
xcart 7.5337510406E-01 0.0000000000E+00 0.0000000000E+00
-7.5337510406E-01 0.0000000000E+00 0.0000000000E+00
xred 5.3812507433E-02 0.0000000000E+00 0.0000000000E+00
-5.3812507433E-02 0.0000000000E+00 0.0000000000E+00
znucl 1.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] 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= 2.0 wall= 2.1
================================================================================
Calculation completed.
.Delivered 28 WARNINGs and 17 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.0 wall= 2.1
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