scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/v4/Refs/t58.abo

841 lines
42 KiB
Plaintext
Raw Permalink Blame History

.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/v4_t58/t58.abi
- output file -> t58.abo
- root for input files -> t58i
- root for output files -> t58o
DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 2
- mband = 4 mffmem = 1 mkmem = 2
mpw = 331 nfft = 8000 nkpt = 2
================================================================================
P This job should need less than 3.415 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.042 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2 (RF).
intxc = 0 iscf = 7 lmnmax = 2 lnmax = 2
mgfft = 20 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 24 n1xccc = 2501 ntypat = 2 occopt = 1
xclevel = 2
- mband = 4 mffmem = 1 mkmem = 16
- mkqmem = 16 mk1mem = 16 mpw = 331
nfft = 8000 nkpt = 16
================================================================================
P This job should need less than 3.627 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.325 Mbytes ; DEN or POT disk file : 0.063 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 1.0680000000E+01 1.0680000000E+01 1.0680000000E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
diemac 6.00000000E+00
ecut 8.00000000E+00 Hartree
- fftalg 512
getwfk1 0
getwfk2 -1
ixc 11
jdtset 1 2
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kptopt1 1
kptopt2 2
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 2.13600000E+01
P mkmem1 2
P mkmem2 16
P mkqmem1 2
P mkqmem2 16
P mk1mem1 2
P mk1mem2 16
natom 2
nband1 4
nband2 4
ndtset 2
ngfft 20 20 20
nkpt1 2
nkpt2 16
nqpt1 0
nqpt2 1
nstep 100
nsym 24
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
prtpot1 0
prtpot2 1
rfdir1 1 1 1
rfdir2 1 0 0
rfstrs1 0
rfstrs2 3
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 216
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
tolvrs1 1.00000000E-12
tolvrs2 1.00000000E-08
typat 1 2
wtk1 0.75000 0.25000
wtk2 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4129031469E+00 1.4129031469E+00 1.4129031469E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6700000000E+00 2.6700000000E+00 2.6700000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 33.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 331, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3400000 5.3400000 G(1)= -0.0936330 0.0936330 0.0936330
R(2)= 5.3400000 0.0000000 5.3400000 G(2)= 0.0936330 -0.0936330 0.0936330
R(3)= 5.3400000 5.3400000 0.0000000 G(3)= 0.0936330 0.0936330 -0.0936330
Unit cell volume ucvol= 3.0454661E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.000 => boxcut(ratio)= 2.08000
--- 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/13al.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/13al.pspnc
- Troullier-Martins psp for element Al Thu Oct 27 17:31:05 EDT 1994
- 13.00000 3.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.657 11.889 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.829 2.761 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.09673076353074 0.12648111154518 1.01742091001718 rchrg,fchrg,qchrg
pspatm : epsatm= 0.22155260
--- l ekb(1:nproj) -->
0 2.540658
1 1.353815
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/33as.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/33as.pspnc
- Troullier-Martins psp for element As Thu Oct 27 17:37:14 EDT 1994
- 33.00000 5.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.772 10.829 1 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.745 5.580 0 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.05731715564010 0.36322996461007 2.76014815959125 rchrg,fchrg,qchrg
pspatm : epsatm= 27.20579911
--- l ekb(1:nproj) -->
0 0.838751
pspatm: atomic psp has been read and splines computed
2.19418814E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 329.750 329.743
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -10.157191329132 -1.016E+01 9.355E-04 6.396E+00
ETOT 2 -10.163807874237 -6.617E-03 5.784E-09 6.602E-01
ETOT 3 -10.164561965559 -7.541E-04 7.138E-06 1.338E-02
ETOT 4 -10.164572054734 -1.009E-05 5.708E-08 4.665E-04
ETOT 5 -10.164572204136 -1.494E-07 4.523E-10 9.817E-06
ETOT 6 -10.164572207553 -3.417E-09 1.731E-11 9.276E-08
ETOT 7 -10.164572207573 -1.999E-11 6.631E-14 2.396E-09
ETOT 8 -10.164572207574 -8.225E-13 2.827E-15 1.215E-10
ETOT 9 -10.164572207574 -1.776E-15 4.774E-17 1.074E-12
ETOT 10 -10.164572207574 -3.375E-14 9.948E-19 3.133E-15
At SCF step 10 vres2 = 3.13E-15 < tolvrs= 1.00E-12 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.18379629E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.18379629E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.18379629E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.3400000, 5.3400000, ]
- [ 5.3400000, 0.0000000, 5.3400000, ]
- [ 5.3400000, 5.3400000, 0.0000000, ]
lattice_lengths: [ 7.55190, 7.55190, 7.55190, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.0454661E+02
convergence: {deltae: -3.375E-14, res2: 3.133E-15, residm: 9.948E-19, diffor: null, }
etotal : -1.01645722E+01
entropy : 0.00000000E+00
fermie : 6.73671970E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.18379629E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.18379629E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.18379629E-05, ]
pressure_GPa: 3.4828E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ 3.15150424E-30, 3.15150424E-30, -9.45451272E-30, ]
- [ -3.15150424E-30, -3.15150424E-30, 9.45451272E-30, ]
force_length_stats: {min: 1.04523571E-29, max: 1.04523571E-29, mean: 1.04523571E-29, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.98264783
2 2.00000 2.65567916
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.926E-20; max= 99.481E-20
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 4.7600E-29; max dE/dt= 6.7316E-29; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.41290314693530 1.41290314693530 1.41290314693530
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 6.0346712E-30 9.4545127E-30 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 3.1031524E-28 4.8617055E-28 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.680000000000 10.680000000000 10.680000000000 bohr
= 5.651612587741 5.651612587741 5.651612587741 angstroms
prteigrs : about to open file t58o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.06737 Average Vxc (hartree)= -0.33310
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.29292 -0.10113 -0.01500 0.02598
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.99059284374991E+00
hartree : 8.51049096726647E-01
xc : -4.37959457500140E+00
Ewald energy : -8.42431599347892E+00
psp_core : 7.20476957867536E-01
local_psp : -2.51465108270565E+00
non_local_psp : 5.91870545268319E-01
total_energy : -1.01645722075736E+01
total_energy_eV : -2.76592076112972E+02
band_energy : -6.93200393684152E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.18379629E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.18379629E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.18379629E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.4828E-01 GPa]
- sigma(1 1)= -3.48284836E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.48284836E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.48284836E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 16, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 331, }
cutoff_energies: {ecut: 8.0, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfstrs: 3, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.3400000 5.3400000 G(1)= -0.0936330 0.0936330 0.0936330
R(2)= 5.3400000 0.0000000 5.3400000 G(2)= 0.0936330 -0.0936330 0.0936330
R(3)= 5.3400000 5.3400000 0.0000000 G(3)= 0.0936330 0.0936330 -0.0936330
Unit cell volume ucvol= 3.0454661E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 8.000 => boxcut(ratio)= 2.08000
--------------------------------------------------------------------------------
symkchk : k-point set has full space-group symmetry.
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 5
2) idir= 1 ipert= 6
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 8 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 3 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.9929489053960 -4.086E+00 4.884E-03 4.082E+02
ETOT 2 1.2613674636779 -7.316E-01 7.333E-04 4.839E+01
ETOT 3 1.1678527803392 -9.351E-02 4.636E-05 6.281E-01
ETOT 4 1.1671523695553 -7.004E-04 5.765E-07 2.662E-02
ETOT 5 1.1671265855513 -2.578E-05 1.566E-08 8.312E-04
ETOT 6 1.1671259894617 -5.961E-07 4.703E-10 5.152E-06
ETOT 7 1.1671259860584 -3.403E-09 3.283E-12 1.459E-07
ETOT 8 1.1671259859765 -8.191E-11 1.019E-13 4.600E-09
At SCF step 8 vres2 = 4.60E-09 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 33.520E-15; max= 10.194E-14
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 6.03060931E+00 eigvalue= 3.40785765E-01 local= -2.91668409E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.01661239E+00 Hartree= 1.02027795E+00 xc= -4.97761037E-01
kin1= -5.32769095E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 7.71321025E-01 enl1= -2.31561098E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -4.91136540E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= -4.78243747E-01 fr.kin= 3.98745713E+00 fr.loc= 4.14775738E+00
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 1.25538839E+00 fr.xc= -3.31928127E-01 Ewald= -3.22241659E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 7.20476958E-01
Resulting in :
2DEtotal= 0.1167125986E+01 Ha. Also 2DEtotal= 0.317591132174E+02 eV
(2DErelax= -4.9113654012E+00 Ha. 2DEnonrelax= 6.0784913871E+00 Ha)
( non-var. 2DEtotal : 1.1671269768E+00 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Found 4 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 6 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 100, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-08, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1.3432291258256 -3.166E+00 4.915E-03 3.432E+02
ETOT 2 0.77291710103711 -5.703E-01 4.898E-04 3.725E+00
ETOT 3 0.76569899926792 -7.218E-03 4.387E-06 2.742E-01
ETOT 4 0.76533171554542 -3.673E-04 2.319E-07 1.216E-02
ETOT 5 0.76532007573201 -1.164E-05 8.601E-09 1.738E-04
ETOT 6 0.76531997558410 -1.001E-07 7.940E-11 3.060E-06
ETOT 7 0.76531997359443 -1.990E-09 2.449E-12 3.520E-08
ETOT 8 0.76531997356504 -2.939E-11 3.041E-14 5.744E-10
At SCF step 8 vres2 = 5.74E-10 < tolvrs= 1.00E-08 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 96.320E-16; max= 30.410E-15
Seventeen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.49919166E+00 eigvalue= 1.74036644E-01 local= -2.09898342E+00
4,5,6,7: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -6.04792183E+00 Hartree= 2.86107581E+00 xc= -4.92540323E-01
kin1= -3.17539985E+00
8,9,10: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 3.96706499E-01 enl1= 1.40317099E-01
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.74351771E+00
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.hart= 9.72803574E-02 fr.kin= 1.99372856E+00 fr.loc= -7.70133279E-01
14,15,16 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.nonl= 1.64366286E-01 fr.xc= 8.33479375E-03 Ewald= 3.01526096E+00
17 Non-relaxation contributions : pseudopotential core energy
pspcore= 0.00000000E+00
Resulting in :
2DEtotal= 0.7653199736E+00 Ha. Also 2DEtotal= 0.208254155764E+02 eV
(2DErelax= -3.7435177063E+00 Ha. 2DEnonrelax= 4.5088376799E+00 Ha)
( non-var. 2DEtotal : 7.6531993622E-01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
cartesian coordinates for strain terms (1/ucvol factor
for elastic tensor components not included)
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
1 1 1 5 0.0000000002 0.0000000000
1 1 1 6 0.0000000002 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
2 1 1 5 -0.0000000007 0.0000000000
2 1 1 6 -0.7567477382 0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
3 1 1 5 -0.0000000007 0.0000000000
3 1 1 6 -0.7567477382 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
1 2 1 5 0.0000000002 0.0000000000
1 2 1 6 -0.0000000002 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
2 2 1 5 -0.0000000012 0.0000000000
2 2 1 6 0.7567480119 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
3 2 1 5 -0.0000000012 0.0000000000
3 2 1 6 0.7567480119 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
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
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
1 5 1 5 1.1671269768 0.0000000000
1 5 1 6 -0.0000000003 0.0000000000
2 5 1 5 0.5419282707 0.0000000000
2 5 1 6 -0.0000000011 0.0000000000
3 5 1 5 0.5419282707 0.0000000000
3 5 1 6 -0.0000000011 0.0000000000
1 6 1 5 -0.0000000002 0.0000000000
1 6 1 6 0.7653199362 0.0000000000
2 6 1 5 -0.0000000011 0.0000000000
2 6 1 6 -0.0000000001 0.0000000000
3 6 1 5 -0.0000000011 0.0000000000
3 6 1 6 -0.0000000001 0.0000000000
Rigid-atom elastic tensor , in cartesian coordinates,
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 5 1 5 0.0038323427 0.0000000000
1 5 1 6 -0.0000000000 0.0000000000
2 5 1 5 0.0017794592 0.0000000000
2 5 1 6 -0.0000000000 0.0000000000
3 5 1 5 0.0017794592 0.0000000000
3 5 1 6 -0.0000000000 0.0000000000
1 6 1 5 -0.0000000000 0.0000000000
1 6 1 6 0.0025129813 0.0000000000
2 6 1 5 -0.0000000000 0.0000000000
2 6 1 6 -0.0000000000 0.0000000000
3 6 1 5 -0.0000000000 0.0000000000
3 6 1 6 -0.0000000000 0.0000000000
Internal strain coupling parameters, in cartesian coordinates,
zero average net force deriv. has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 1 5 -0.0000000000 0.0000000000
1 1 1 6 0.1417130852 0.0000000000
2 1 1 5 0.0000000000 0.0000000000
2 1 1 6 -0.0000000000 0.0000000000
3 1 1 5 0.0000000000 0.0000000000
3 1 1 6 -0.0000000000 0.0000000000
1 2 1 5 0.0000000000 0.0000000000
1 2 1 6 -0.1417130852 0.0000000000
2 2 1 5 -0.0000000000 0.0000000000
2 2 1 6 0.0000000000 0.0000000000
3 2 1 5 -0.0000000000 0.0000000000
3 2 1 6 0.0000000000 0.0000000000
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0680000000E+01 1.0680000000E+01 1.0680000000E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
diemac 6.00000000E+00
ecut 8.00000000E+00 Hartree
etotal1 -1.0164572208E+01
etotal2 7.6531997357E-01
fcart1 3.1515042406E-30 3.1515042406E-30 -9.4545127217E-30
-3.1515042406E-30 -3.1515042406E-30 9.4545127217E-30
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getwfk1 0
getwfk2 -1
ixc 11
jdtset 1 2
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
kptopt1 1
kptopt2 2
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen 2.13600000E+01
P mkmem1 2
P mkmem2 16
P mkqmem1 2
P mkqmem2 16
P mk1mem1 2
P mk1mem2 16
natom 2
nband1 4
nband2 4
ndtset 2
ngfft 20 20 20
nkpt1 2
nkpt2 16
nqpt1 0
nqpt2 1
nstep 100
nsym 24
ntypat 2
occ1 2.000000 2.000000 2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
prtpot1 0
prtpot2 1
rfdir1 1 1 1
rfdir2 1 0 0
rfstrs1 0
rfstrs2 3
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 216
strten1 -1.1837962944E-05 -1.1837962944E-05 -1.1837962944E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
tolvrs1 1.00000000E-12
tolvrs2 1.00000000E-08
typat 1 2
wtk1 0.75000 0.25000
wtk2 0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250 0.06250 0.06250
0.06250 0.06250 0.06250 0.06250
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.4129031469E+00 1.4129031469E+00 1.4129031469E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6700000000E+00 2.6700000000E+00 2.6700000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 33.00000
================================================================================
- 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] Metric tensor formulation of strain in density-functional perturbation theory,
- D. R. Hamann, X. Wu, K. M. Rabe, and D. Vanderbilt, Phys. Rev. B71, 035117 (2005).
- Comment: Non-vanishing rfstrs. Strong suggestion to cite this paper in your publications.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2005
-
- [2] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [3] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [4] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 1.0 wall= 1.9
================================================================================
Calculation completed.
.Delivered 12 WARNINGs and 3 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.0 wall= 1.9
Reference in New Issue View Git Blame Copy Permalink