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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 19h30 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI4/paral_t51_MPI4-t52_MPI4-t53_MPI4/t53.abi
- output file -> t53_MPI4.abo
- root for input files -> t53_MPI4i
- root for output files -> t53_MPI4o
Symmetries : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need of the present run (RF).
intxc = 0 iscf = 7 lmnmax = 3 lnmax = 3
mgfft = 16 mpssoang = 2 mqgrid = 3001 natom = 1
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 48 n1xccc = 0 ntypat = 1 occopt = 4
xclevel = 1
- mband = 5 mffmem = 1 mkmem = 64
- mkqmem = 64 mk1mem = 64 mpw = 168
nfft = 4096 nkpt = 256
================================================================================
P This job should need less than 5.213 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.283 Mbytes ; DEN or POT disk file : 0.033 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 7.5600000000E+00 7.5600000000E+00 7.5600000000E+00 Bohr
amu 2.69600000E+01
densty 1.20000000E+00
ecut 1.00000000E+01 Hartree
enunit 2
- fftalg 512
irdwfk 1
irdwfq 1
istatr 1000
kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -1.25000000E-01 0.00000000E+00
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-2.50000000E-01 -1.25000000E-01 2.50000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 -3.75000000E-01 0.00000000E+00
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 1.25000000E-01
-3.75000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 3.75000000E-01
-1.25000000E-01 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -1.25000000E-01 0.00000000E+00
3.75000000E-01 -1.25000000E-01 1.25000000E-01
5.00000000E-01 -1.25000000E-01 2.50000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-2.50000000E-01 -1.25000000E-01 5.00000000E-01
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-2.50000000E-01 3.75000000E-01 2.50000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 3.75000000E-01
-1.25000000E-01 5.00000000E-01 5.00000000E-01
2.50000000E-01 -3.75000000E-01 0.00000000E+00
outvar_i_n : Printing only first 50 k-points.
kptopt 3
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 3.02400000E+01
P mkmem 64
P mkqmem 64
P mk1mem 64
natom 1
nband 5
nbdbuf 3
ngfft 16 16 16
nkpt 256
nqpt 1
nstep 20
nsym 48
ntypat 1
occ 2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 4
optdriver 1
prtpot 1
qpt 2.50000000E-01 -1.25000000E-01 1.25000000E-01
rfphon 1
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 225
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
timopt 2
tolvrs 1.00000000E-10
typat 1
wtk 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391
outvars : Printing only first 50 k-points.
znucl 13.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 256, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 168, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfphon: 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)= 0.0000000 3.7800000 3.7800000 G(1)= -0.1322751 0.1322751 0.1322751
R(2)= 3.7800000 0.0000000 3.7800000 G(2)= 0.1322751 -0.1322751 0.1322751
R(3)= 3.7800000 3.7800000 0.0000000 G(3)= 0.1322751 0.1322751 -0.1322751
Unit cell volume ucvol= 1.0802030E+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= 0.2500 -0.1250 0.1250 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.03844
--- 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/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- 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= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
-1.79732697E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
==> 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
3) idir= 3 ipert= 1
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 -0.125000 0.125000
Perturbation : displacement of atom 1 along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 197.60420704356 1.761E+02 2.429E-01 4.864E+05
ETOT 2 8.0044274281944 -1.896E+02 2.082E-01 1.722E+04
ETOT 3 0.99970088308370 -7.005E+00 5.732E-03 3.211E+00
ETOT 4 0.99825835125017 -1.443E-03 2.641E-06 1.487E-02
ETOT 5 0.99825030281698 -8.048E-06 1.319E-08 4.531E-05
ETOT 6 0.99825027619284 -2.662E-08 6.286E-11 2.092E-07
ETOT 7 0.99825027604290 -1.499E-10 3.427E-13 1.295E-09
ETOT 8 0.99825027604170 -1.201E-12 2.536E-15 9.494E-12
At SCF step 8 vres2 = 9.49E-12 < tolvrs= 1.00E-10 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 94.124E-17; max= 25.360E-16
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.50274831E+01 eigvalue= -1.18003686E+00 local= -1.21175845E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 3.54951637E+00 Hartree= 8.67110675E+00 xc= -1.66979924E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 2.67319085E+00 enl0= 9.12654629E+00 enl1= -4.46113296E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -2.05309068E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -1.52781175E+01 fr.nonlo= 2.52243016E+01 Ewald= 1.15829729E+01
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.9982502760E+00 Ha. Also 2DEtotal= 0.271637714497E+02 eV
(2DErelax= -2.0530906791E+01 Ha. 2DEnonrelax= 2.1529157067E+01 Ha)
( non-var. 2DEtotal : 9.9825045716E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 -0.125000 0.125000
Perturbation : displacement of atom 1 along direction 2
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 50.252500028799 3.514E+01 1.274E-01 1.221E+05
ETOT 2 2.3463569073097 -4.791E+01 5.218E-02 4.204E+03
ETOT 3 0.63141359260009 -1.715E+00 1.445E-03 2.176E+00
ETOT 4 0.63042969690682 -9.839E-04 1.493E-06 6.962E-03
ETOT 5 0.63042598289884 -3.714E-06 6.263E-09 3.741E-05
ETOT 6 0.63042596266247 -2.024E-08 4.508E-11 1.437E-07
ETOT 7 0.63042596258589 -7.658E-11 1.635E-13 5.774E-10
ETOT 8 0.63042596258538 -5.116E-13 1.431E-15 5.005E-12
At SCF step 8 vres2 = 5.00E-12 < tolvrs= 1.00E-10 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.265E-17; max= 14.315E-16
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.46992326E+01 eigvalue= -1.11898914E+00 local= -1.16471328E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 1.73193565E+01 Hartree= 3.35927845E+00 xc= -1.34435347E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.82656038E+00 enl0= 8.70768578E+00 enl1= -4.62839202E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.44822819E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -1.52781175E+01 fr.nonlo= 2.52243016E+01 Ewald= 5.16652372E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.6304259626E+00 Ha. Also 2DEtotal= 0.171547628632E+02 eV
(2DErelax= -1.4482281870E+01 Ha. 2DEnonrelax= 1.5112707832E+01 Ha)
( non-var. 2DEtotal : 6.3042600076E-01 Ha)
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.250000 -0.125000 0.125000
Perturbation : displacement of atom 1 along direction 3
Found 2 symmetries that leave the perturbation invariant.
symkpt : the number of k-points, thanks to the symmetries,
is reduced to 128 .
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
dfpt_looppert : total number of electrons, from k and k+q
fully or partially occupied states are 3.000000E+00 and 3.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 49.866112294898 3.644E+01 7.927E-02 1.215E+05
ETOT 2 2.4865587404799 -4.738E+01 5.189E-02 4.409E+03
ETOT 3 0.69608788197995 -1.790E+00 1.456E-03 6.692E-01
ETOT 4 0.69578461400448 -3.033E-04 4.968E-07 2.002E-03
ETOT 5 0.69578337377196 -1.240E-06 2.948E-09 6.709E-06
ETOT 6 0.69578336979921 -3.973E-09 1.016E-11 5.704E-08
ETOT 7 0.69578336976334 -3.586E-11 9.705E-14 4.092E-10
ETOT 8 0.69578336976284 -4.974E-13 6.673E-16 2.341E-12
At SCF step 8 vres2 = 2.34E-12 < tolvrs= 1.00E-10 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.789E-17; max= 66.728E-17
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.42112897E+01 eigvalue= -1.02455375E+00 local= -1.11556859E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = 2.04290577E+01 Hartree= 2.45114088E+00 xc= -9.45780135E-01
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 9.51077320E-01 enl0= 8.24251130E+00 enl1= -4.58890566E+01
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.27299995E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= -1.52781175E+01 fr.nonlo= 2.52243016E+01 Ewald= 3.47959877E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.6957833698E+00 Ha. Also 2DEtotal= 0.189332283580E+02 eV
(2DErelax= -1.2729999515E+01 Ha. 2DEnonrelax= 1.3425782884E+01 Ha)
( non-var. 2DEtotal : 6.9578341574E-01 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 0.9982504418 -0.0000000004
1 1 2 1 0.0359158595 0.0000000050
1 1 3 1 0.5318039220 0.0000000037
2 1 1 1 0.0359158591 -0.0000000030
2 1 2 1 0.6304260139 0.0000000002
2 1 3 1 0.1639794937 -0.0000000037
3 1 1 1 0.5318039217 -0.0000000043
3 1 2 1 0.1639794941 0.0000000043
3 1 3 1 0.6957834157 -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 0.0265421478 -0.0000000000
1 1 2 1 -0.0150657408 -0.0000000002
1 1 3 1 0.0000000000 -0.0000000000
2 1 1 1 -0.0150657408 0.0000000003
2 1 2 1 0.0522850181 -0.0000000001
2 1 3 1 -0.0000000000 0.0000000000
3 1 1 1 0.0000000000 -0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 3 1 0.0175793784 0.0000000000
Phonon wavevector (reduced coordinates) : 0.25000 -0.12500 0.12500
Phonon energies in Hartree :
5.980834E-04 6.314920E-04 1.097810E-03
Phonon energies in meV :
- 1.627468E+01 1.718377E+01 2.987293E+01
Phonon frequencies in cm-1 :
- 1.312641E+02 1.385965E+02 2.409414E+02
Phonon frequencies in Thz :
- 3.935200E+00 4.155017E+00 7.223243E+00
Phonon energies in Kelvin :
- 1.888596E+02 1.994091E+02 3.466605E+02
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.5600000000E+00 7.5600000000E+00 7.5600000000E+00 Bohr
amu 2.69600000E+01
densty 1.20000000E+00
ecut 1.00000000E+01 Hartree
enunit 2
etotal 6.9578336976E-01
fcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
irdwfk 1
irdwfq 1
istatr 1000
kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -1.25000000E-01 0.00000000E+00
-1.25000000E-01 -1.25000000E-01 1.25000000E-01
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-3.75000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 1.25000000E-01
-1.25000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -1.25000000E-01 0.00000000E+00
-3.75000000E-01 -1.25000000E-01 1.25000000E-01
-2.50000000E-01 -1.25000000E-01 2.50000000E-01
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-1.25000000E-01 3.75000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 -3.75000000E-01 0.00000000E+00
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-2.50000000E-01 -3.75000000E-01 2.50000000E-01
-1.25000000E-01 -3.75000000E-01 3.75000000E-01
3.75000000E-01 -2.50000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 1.25000000E-01
-3.75000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 -2.50000000E-01 3.75000000E-01
-1.25000000E-01 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -1.25000000E-01 0.00000000E+00
3.75000000E-01 -1.25000000E-01 1.25000000E-01
5.00000000E-01 -1.25000000E-01 2.50000000E-01
-3.75000000E-01 -1.25000000E-01 3.75000000E-01
-2.50000000E-01 -1.25000000E-01 5.00000000E-01
-1.25000000E-01 -1.25000000E-01 -3.75000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
-1.25000000E-01 1.25000000E-01 1.25000000E-01
-3.75000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 3.75000000E-01 1.25000000E-01
-2.50000000E-01 3.75000000E-01 2.50000000E-01
-1.25000000E-01 3.75000000E-01 3.75000000E-01
3.75000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 1.25000000E-01
-3.75000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 3.75000000E-01
-1.25000000E-01 5.00000000E-01 5.00000000E-01
2.50000000E-01 -3.75000000E-01 0.00000000E+00
outvar_i_n : Printing only first 50 k-points.
kptopt 3
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 3.02400000E+01
P mkmem 64
P mkqmem 64
P mk1mem 64
natom 1
nband 5
nbdbuf 3
ngfft 16 16 16
nkpt 256
nqpt 1
nstep 20
nsym 48
ntypat 1
occ 2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.986382 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.986382 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 0.986382 0.000000 0.000000 0.000000
2.000000 0.986382 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 0.986382 0.000000 0.000000 0.000000
2.000000 0.027235 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 0.027235 0.000000 0.000000 0.000000
2.000000 0.027235 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 0.986382 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.986382 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 0.986382 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 0.986382 0.000000 0.000000 0.000000
2.000000 0.000000 0.000000 0.000000 0.000000
2.000000 0.027235 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 0.027235 0.000000 0.000000 0.000000
2.000000 0.027235 0.000000 0.000000 0.000000
2.000000 0.027235 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
2.000000 0.027235 0.000000 0.000000 0.000000
2.000000 2.000000 0.000000 0.000000 0.000000
prtocc : prtvol=0, do not print more k-points.
occopt 4
optdriver 1
prtpot 1
qpt 2.50000000E-01 -1.25000000E-01 1.25000000E-01
rfphon 1
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 225
strten 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
timopt 2
tolvrs 1.00000000E-10
typat 1
wtk 0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391 0.00391 0.00391 0.00391 0.00391
0.00391 0.00391
outvars : Printing only first 50 k-points.
znucl 13.00000
================================================================================
- Total cpu time (s,m,h): 8.7 0.15 0.002
- Total wall clock time (s,m,h): 8.8 0.15 0.002
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0
-
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 2.2, wall_time = 2.2
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 1.047 12.0 1.051 11.9 24430 -1.00 1.00 1.00
- dfpt_cgwf-O(npw) 0.173 2.0 0.170 1.9 -1 -1.00 1.01 1.01
- fourwf%(G->r) 0.153 1.8 0.154 1.7 6552 -1.00 1.00 1.00
- nonlop(apply) 0.130 1.5 0.132 1.5 18030 -1.00 0.99 0.99
- nonlop(forces) 0.104 1.2 0.106 1.2 8800 -1.00 0.99 0.99
- projbd 0.088 1.0 0.089 1.0 36060 -1.00 0.99 0.99
- getghc(/=fourXX,nonlop,fock_XX) 0.070 0.8 0.065 0.7 -1 -1.00 1.07 1.07
- dfpt_vtowfk(contrib) 0.061 0.7 0.060 0.7 -1 -1.00 1.01 1.01
- others (152) 0.278 3.2 0.350 4.0 -1 -1.00 0.79 0.79
-<END_TIMER>
-
- subtotal 2.104 24.2 2.177 24.7 0.97 0.97
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 4, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 8.7, wall_time = 8.8
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 4.187 48.1 4.200 47.6 97757 -1.00 1.00 1.00
- dfpt_cgwf-O(npw) 0.678 7.8 0.670 7.6 -4 -1.00 1.01 1.01
- fourwf%(G->r) 0.601 6.9 0.603 6.8 25920 -1.00 1.00 1.00
- nonlop(apply) 0.503 5.8 0.511 5.8 72157 -1.00 0.98 0.98
- nonlop(forces) 0.412 4.7 0.416 4.7 35200 -1.00 0.99 0.99
- projbd 0.354 4.1 0.357 4.0 144314 -1.00 0.99 0.99
- getghc(/=fourXX,nonlop,fock_XX) 0.276 3.2 0.257 2.9 -4 -1.00 1.07 1.07
- dfpt_vtowfk(contrib) 0.240 2.8 0.238 2.7 -4 -1.00 1.01 1.01
- dfpt_vtorho-kpt loop 0.170 2.0 0.171 1.9 96 -1.00 1.00 1.00
- getgh1c_setup 0.150 1.7 0.150 1.7 5120 -1.00 1.00 1.00
- get_dtsets_pspheads 0.138 1.6 0.138 1.6 4 -1.00 1.00 1.00
- abinit(chkinp,chkvars) 0.123 1.4 0.123 1.4 4 -1.00 1.00 1.00
- mkffnl 0.108 1.2 0.109 1.2 11776 -1.00 0.99 0.99
- dfpt_vtorho:MPI 0.095 1.1 0.095 1.1 96 -1.00 1.00 1.00
- mkrho/= 0.081 0.9 0.202 2.3 8 -1.00 0.40 0.40
- fourwf%(den) 0.057 0.7 0.178 2.0 432 -1.00 0.32 0.32
- others (144) 0.206 2.4 0.207 2.3 -1 -1.00 1.00 1.00
-<END_TIMER>
- subtotal 8.379 96.3 8.623 97.7 0.97 0.97
================================================================================
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= 2.2 wall= 2.2
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 1 COMMENTs to log file.
+Overall time at end (sec) : cpu= 8.8 wall= 8.9
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