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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v6_t89/t89.abi
- output file -> t89.abo
- root for input files -> t89i
- root for output files -> t89o
DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 30 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 1
mpw = 428 nfft = 17280 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 48 nfftf = 62208
================================================================================
P This job should need less than 11.753 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.080 Mbytes ; DEN or POT disk file : 0.477 Mbytes.
================================================================================
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 30 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 1
mpw = 428 nfft = 17280 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 48 nfftf = 62208
================================================================================
P This job should need less than 11.753 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.080 Mbytes ; DEN or POT disk file : 0.477 Mbytes.
================================================================================
DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 30 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 1
mpw = 428 nfft = 17280 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 48 nfftf = 62208
================================================================================
P This job should need less than 11.753 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.080 Mbytes ; DEN or POT disk file : 0.477 Mbytes.
================================================================================
DATASET 4 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 4 (RF).
intxc = 0 iscf = 7 lmnmax = 8 lnmax = 4
mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 16 n1xccc = 1 ntypat = 1 occopt = 7
xclevel = 1
- mband = 12 mffmem = 1 mkmem = 1
- mkqmem = 1 mk1mem = 1 mpw = 855
nfft = 17280 nkpt = 1
================================================================================
P This job should need less than 8.478 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.159 Mbytes ; DEN or POT disk file : 0.134 Mbytes.
================================================================================
DATASET 5 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 5 (RF).
intxc = 0 iscf = 7 lmnmax = 8 lnmax = 4
mgfft = 30 mpssoang = 2 mqgrid = 3001 natom = 2
nloc_mem = 2 nspden = 1 nspinor = 1 nsppol = 1
nsym = 16 n1xccc = 1 ntypat = 1 occopt = 7
xclevel = 1
- mband = 12 mffmem = 1 mkmem = 1
- mkqmem = 1 mk1mem = 1 mpw = 855
nfft = 17280 nkpt = 1
================================================================================
P This job should need less than 8.478 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.159 Mbytes ; DEN or POT disk file : 0.134 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 6.5000000000E+00 6.5000000000E+00 9.0000000000E+00 Bohr
amu 1.59994000E+01
diemac 1.00000000E+00
diemix 3.33330000E-01
ecut 1.30000000E+01 Hartree
- fftalg 512
frzfermi1 0
frzfermi2 0
frzfermi3 0
frzfermi4 0
frzfermi5 1
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
iscf1 17
iscf2 17
iscf3 17
iscf4 7
iscf5 7
istwfk1 2
istwfk2 2
istwfk3 2
istwfk4 1
istwfk5 1
ixc 2
jdtset 1 2 3 4 5
kptopt 0
P mkmem 1
P mkqmem 1
P mk1mem 1
natom 2
nband 12
nbdbuf1 0
nbdbuf2 0
nbdbuf3 0
nbdbuf4 2
nbdbuf5 2
ndtset 5
ngfft 24 24 30
ngfftdg 36 36 48
nkpt 1
nqpt1 0
nqpt2 0
nqpt3 0
nqpt4 1
nqpt5 1
nstep1 30
nstep2 15
nstep3 15
nstep4 30
nstep5 30
nsym1 1
nsym2 1
nsym3 1
nsym4 16
nsym5 16
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
optdriver1 0
optdriver2 0
optdriver3 0
optdriver4 1
optdriver5 1
pawecutdg 3.00000000E+01 Hartree
prtpot1 0
prtpot2 0
prtpot3 0
prtpot4 1
prtpot5 1
rfatpol 1 1
rfdir 0 0 1
rfphon1 0
rfphon2 0
rfphon3 0
rfphon4 1
rfphon5 1
spgroup1 1
spgroup2 1
spgroup3 1
spgroup4 123
spgroup5 123
symafm1 1
symafm2 1
symafm3 1
symafm4 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm5 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symrel1 1 0 0 0 1 0 0 0 1
symrel2 1 0 0 0 1 0 0 0 1
symrel3 1 0 0 0 1 0 0 0 1
symrel4 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
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 1 0 0 0 0 1
symrel5 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
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 1 0 0 0 0 1
tnons1 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000
tnons4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tolvrs1 0.00000000E+00
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 1.00000000E-10
tolvrs5 1.00000000E-10
tolwfr1 1.00000000E-22
tolwfr2 1.00000000E-22
tolwfr3 1.00000000E-22
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tsmear 2.00000000E-02 Hartree
typat 1 1
useylm 1
xangst1 0.0000000000E+00 0.0000000000E+00 5.5007970833E-01
0.0000000000E+00 0.0000000000E+00 -5.5007970833E-01
xangst2 0.0000000000E+00 0.0000000000E+00 5.4984157859E-01
0.0000000000E+00 0.0000000000E+00 -5.5007970833E-01
xangst3 0.0000000000E+00 0.0000000000E+00 5.5031783807E-01
0.0000000000E+00 0.0000000000E+00 -5.5007970833E-01
xangst4 0.0000000000E+00 0.0000000000E+00 5.5007970833E-01
0.0000000000E+00 0.0000000000E+00 -5.5007970833E-01
xangst5 0.0000000000E+00 0.0000000000E+00 5.5007970833E-01
0.0000000000E+00 0.0000000000E+00 -5.5007970833E-01
xcart1 0.0000000000E+00 0.0000000000E+00 1.0395000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0395000000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 1.0390500000E+00
0.0000000000E+00 0.0000000000E+00 -1.0395000000E+00
xcart3 0.0000000000E+00 0.0000000000E+00 1.0399500000E+00
0.0000000000E+00 0.0000000000E+00 -1.0395000000E+00
xcart4 0.0000000000E+00 0.0000000000E+00 1.0395000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0395000000E+00
xcart5 0.0000000000E+00 0.0000000000E+00 1.0395000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0395000000E+00
xred1 0.0000000000E+00 0.0000000000E+00 1.1550000000E-01
0.0000000000E+00 0.0000000000E+00 -1.1550000000E-01
xred2 0.0000000000E+00 0.0000000000E+00 1.1545000000E-01
0.0000000000E+00 0.0000000000E+00 -1.1550000000E-01
xred3 0.0000000000E+00 0.0000000000E+00 1.1555000000E-01
0.0000000000E+00 0.0000000000E+00 -1.1550000000E-01
xred4 0.0000000000E+00 0.0000000000E+00 1.1550000000E-01
0.0000000000E+00 0.0000000000E+00 -1.1550000000E-01
xred5 0.0000000000E+00 0.0000000000E+00 1.1550000000E-01
0.0000000000E+00 0.0000000000E+00 -1.1550000000E-01
znucl 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 428, }
cutoff_energies: {ecut: 13.0, pawecutdg: 30.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.5000000 0.0000000 0.0000000 G(1)= 0.1538462 0.0000000 0.0000000
R(2)= 0.0000000 6.5000000 0.0000000 G(2)= 0.0000000 0.1538462 0.0000000
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 3.8025000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 30
ecut(hartree)= 13.000 => boxcut(ratio)= 2.05372
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 48
ecut(hartree)= 30.000 => boxcut(ratio)= 2.16308
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o_hard.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o_hard.paw
- oxygen - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.3.0
- 8.00000 6.00000 20090106 znucl, zion, pspdat
7 2 1 0 489 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.11262345
5 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 489 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 548 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 506 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 613 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 608 , AA= 0.30984E-03 BB= 0.16949E-01
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 5
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
6.41919566E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 855.000 855.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-22, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -31.966340261439 -3.197E+01 2.646E-02 5.137E+00
ETOT 2 -31.970061967356 -3.722E-03 7.025E-04 1.955E+00
ETOT 3 -31.966713302604 3.349E-03 2.197E-04 1.569E-01
ETOT 4 -31.966563730398 1.496E-04 4.313E-05 5.317E-02
ETOT 5 -31.966543522714 2.021E-05 2.815E-05 6.235E-03
ETOT 6 -31.966545803185 -2.280E-06 3.188E-06 4.502E-04
ETOT 7 -31.966544705723 1.097E-06 2.783E-06 7.706E-05
ETOT 8 -31.966544810446 -1.047E-07 5.013E-07 2.640E-05
ETOT 9 -31.966544867317 -5.687E-08 4.144E-07 1.074E-05
ETOT 10 -31.966544894944 -2.763E-08 7.978E-08 4.701E-06
ETOT 11 -31.966544907242 -1.230E-08 6.397E-08 2.098E-06
ETOT 12 -31.966544912624 -5.381E-09 1.257E-08 9.146E-07
ETOT 13 -31.966544915070 -2.447E-09 9.889E-09 4.073E-07
ETOT 14 -31.966544916165 -1.095E-09 2.023E-09 1.806E-07
ETOT 15 -31.966544916653 -4.874E-10 1.578E-09 8.013E-08
ETOT 16 -31.966544916871 -2.186E-10 3.259E-10 3.566E-08
ETOT 17 -31.966544916972 -1.002E-10 2.515E-10 1.583E-08
ETOT 18 -31.966544917016 -4.417E-11 5.305E-11 7.030E-09
ETOT 19 -31.966544917036 -1.993E-11 4.031E-11 3.124E-09
ETOT 20 -31.966544917045 -8.910E-12 8.621E-12 1.389E-09
ETOT 21 -31.966544917048 -3.624E-12 6.485E-12 6.170E-10
ETOT 22 -31.966544917050 -1.815E-12 1.407E-12 2.742E-10
ETOT 23 -31.966544917051 -6.715E-13 1.046E-12 1.219E-10
ETOT 24 -31.966544917051 -6.573E-13 2.296E-13 5.418E-11
ETOT 25 -31.966544917051 1.670E-13 1.694E-13 2.408E-11
ETOT 26 -31.966544917051 -1.492E-13 3.739E-14 1.070E-11
ETOT 27 -31.966544917051 -2.132E-14 2.742E-14 4.756E-12
ETOT 28 -31.966544917051 2.487E-14 6.077E-15 2.114E-12
ETOT 29 -31.966544917051 -2.842E-14 4.413E-15 9.394E-13
ETOT 30 -31.966544917051 2.132E-14 9.880E-16 4.175E-13
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.06215418E-05 sigma(3 2)= -4.52545809E-14
sigma(2 2)= 6.06215414E-05 sigma(3 1)= -1.35699896E-13
sigma(3 3)= -1.05176975E-03 sigma(2 1)= 2.13837730E-13
scprqt: WARNING -
nstep= 30 was not enough SCF cycles to converge;
maximum residual= 9.880E-16 exceeds tolwfr= 1.000E-22
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.5000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.5000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 6.50000, 6.50000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.8025000E+02
convergence: {deltae: 2.132E-14, res2: 4.175E-13, residm: 9.880E-16, diffor: null, }
etotal : -3.19665449E+01
entropy : 0.00000000E+00
fermie : -5.49800854E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.06215418E-05, 2.13837730E-13, -1.35699896E-13, ]
- [ 2.13837730E-13, 6.06215414E-05, -4.52545809E-14, ]
- [ -1.35699896E-13, -4.52545809E-14, -1.05176975E-03, ]
pressure_GPa: 9.1257E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 1.1550E-01, O]
- [ 0.0000E+00, 0.0000E+00, -1.1550E-01, O]
cartesian_forces: # hartree/bohr
- [ -4.97533785E-11, -6.56562521E-12, 2.50350413E-01, ]
- [ 4.97533785E-11, 6.56562521E-12, -2.50350413E-01, ]
force_length_stats: {min: 2.50350413E-01, max: 2.50350413E-01, mean: 2.50350413E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.32623565
2 1.11262 3.32623565
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.383155967270231
Compensation charge over fine fft grid = 1.383185311754145
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.09493 1.74360 0.00000 0.00820 0.00000 0.00000 0.01227 0.00000
1.74360 2.77602 0.00000 0.01244 0.00000 0.00000 0.01864 0.00000
0.00000 0.00000 -0.44038 0.00000 0.00000 -0.49034 0.00000 0.00000
0.00820 0.01244 0.00000 -0.45355 0.00000 0.00000 -0.50799 0.00000
0.00000 0.00000 0.00000 0.00000 -0.44038 0.00000 0.00000 -0.49034
0.00000 0.00000 -0.49034 0.00000 0.00000 -0.50223 0.00000 0.00000
0.01227 0.01864 0.00000 -0.50799 0.00000 0.00000 -0.52579 0.00000
0.00000 0.00000 0.00000 0.00000 -0.49034 0.00000 0.00000 -0.50223
Atom # 2
1.09493 1.74360 0.00000 -0.00820 0.00000 0.00000 -0.01227 0.00000
1.74360 2.77602 0.00000 -0.01244 0.00000 0.00000 -0.01864 0.00000
0.00000 0.00000 -0.44038 0.00000 0.00000 -0.49034 0.00000 0.00000
-0.00820 -0.01244 0.00000 -0.45355 0.00000 0.00000 -0.50799 0.00000
0.00000 0.00000 0.00000 0.00000 -0.44038 0.00000 0.00000 -0.49034
0.00000 0.00000 -0.49034 0.00000 0.00000 -0.50223 0.00000 0.00000
-0.01227 -0.01864 0.00000 -0.50799 0.00000 0.00000 -0.52579 0.00000
0.00000 0.00000 0.00000 0.00000 -0.49034 0.00000 0.00000 -0.50223
Augmentation waves occupancies Rhoij:
Atom # 1
2.25120 -0.18756 0.00000 -0.64883 0.00000 0.00000 0.39014 0.00000
-0.18756 0.08624 0.00000 0.36882 0.00000 0.00000 -0.13574 0.00000
0.00000 0.00000 0.87329 0.00000 0.00000 0.01024 0.00000 0.00000
-0.64883 0.36882 0.00000 1.98950 0.00000 0.00000 -0.57361 0.00000
0.00000 0.00000 0.00000 0.00000 0.87329 0.00000 0.00000 0.01024
0.00000 0.00000 0.01024 0.00000 0.00000 0.07327 0.00000 0.00000
0.39014 -0.13574 0.00000 -0.57361 0.00000 0.00000 0.21855 0.00000
0.00000 0.00000 0.00000 0.00000 0.01024 0.00000 0.00000 0.07327
Atom # 2
2.25120 -0.18756 0.00000 0.64883 0.00000 0.00000 -0.39014 0.00000
-0.18756 0.08624 0.00000 -0.36882 0.00000 0.00000 0.13574 0.00000
0.00000 0.00000 0.87329 0.00000 0.00000 0.01024 0.00000 0.00000
0.64883 -0.36882 0.00000 1.98950 0.00000 0.00000 -0.57361 0.00000
0.00000 0.00000 0.00000 0.00000 0.87329 0.00000 0.00000 0.01024
0.00000 0.00000 0.01024 0.00000 0.00000 0.07327 0.00000 0.00000
-0.39014 0.13574 0.00000 -0.57361 0.00000 0.00000 0.21855 0.00000
0.00000 0.00000 0.00000 0.00000 0.01024 0.00000 0.00000 0.07327
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 82.335E-18; max= 98.798E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.115500000000
0.000000000000 0.000000000000 -0.115500000000
rms dE/dt= 1.3009E+00; max dE/dt= 2.2532E+00; dE/dt below (all hartree)
1 0.000000000292 -0.000000000214 -2.253153720933
2 -0.000000000355 -0.000000000299 2.253153720973
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.55007970832930
2 0.00000000000000 0.00000000000000 -0.55007970832930
cartesian forces (hartree/bohr) at end:
1 -0.00000000004975 -0.00000000000657 0.25035041343924
2 0.00000000004975 0.00000000000657 -0.25035041343924
frms,max,avg= 1.4453988E-01 2.5035041E-01 4.792E-12 3.945E-11 -2.204E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000255842 -0.00000000033762 12.87353478007214
2 0.00000000255842 0.00000000033762 -12.87353478007214
frms,max,avg= 7.4325388E+00 1.2873535E+01 2.464E-10 2.029E-09 -1.133E-10 e/A
length scales= 6.500000000000 6.500000000000 9.000000000000 bohr
= 3.439651855835 3.439651855835 4.762594877310 angstroms
prteigrs : about to open file t89o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.05498 Average Vxc (hartree)= -0.20898
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.17680 -0.57604 -0.39409 -0.39409 -0.39267 -0.05498 -0.05498 0.07566
0.22431 0.30339 0.36012 0.46094
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.43786168615899E+01
hartree : 1.86099300270405E+01
xc : -6.79762928048320E+00
Ewald energy : -9.67393586823616E+00
psp_core : 1.68815138980040E-01
local_psp : -5.80363405000312E+01
spherical_terms : 9.40656628758509E+00
internal : -3.19439773335551E+01
'-kT*entropy' : -2.25675833419118E-02
total_energy : -3.19665449168970E+01
total_energy_eV : -8.69853924411616E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.97734509155910E+00
Ewald energy : -9.67393586823616E+00
psp_core : 1.68815138980040E-01
xc_dc : -1.64952847630568E+01
spherical_terms : 3.37732501625618E-02
internal : -3.19439773337095E+01
'-kT*entropy' : -2.25675833419118E-02
total_energy_dc : -3.19665449170514E+01
total_energy_dc_eV : -8.69853924415817E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.06215418E-05 sigma(3 2)= -4.52545809E-14
sigma(2 2)= 6.06215414E-05 sigma(3 1)= -1.35699896E-13
sigma(3 3)= -1.05176975E-03 sigma(2 1)= 2.13837730E-13
-Cartesian components of stress tensor (GPa) [Pressure= 9.1257E+00 GPa]
- sigma(1 1)= 1.78354704E+00 sigma(3 2)= -1.33143551E-09
- sigma(2 2)= 1.78354702E+00 sigma(3 1)= -3.99242812E-09
- sigma(3 3)= -3.09441292E+01 sigma(2 1)= 6.29132215E-09
================================================================================
== 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: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 428, }
cutoff_energies: {ecut: 13.0, pawecutdg: 30.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.5000000 0.0000000 0.0000000 G(1)= 0.1538462 0.0000000 0.0000000
R(2)= 0.0000000 6.5000000 0.0000000 G(2)= 0.0000000 0.1538462 0.0000000
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 3.8025000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 30
ecut(hartree)= 13.000 => boxcut(ratio)= 2.05372
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 48
ecut(hartree)= 30.000 => boxcut(ratio)= 2.16308
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t89o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 855.000 855.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 15, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-22, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -31.966433012793 -3.197E+01 1.610E-08 1.681E-04
ETOT 2 -31.966432268804 7.440E-07 7.560E-11 6.085E-05
ETOT 3 -31.966432129193 1.396E-07 7.718E-09 1.290E-05
ETOT 4 -31.966432071469 5.772E-08 5.672E-09 4.911E-07
ETOT 5 -31.966432071919 -4.498E-10 1.266E-10 1.122E-07
ETOT 6 -31.966432071812 1.063E-10 8.921E-12 3.424E-08
ETOT 7 -31.966432071792 2.015E-11 1.265E-12 7.084E-10
ETOT 8 -31.966432071791 9.557E-13 1.521E-13 4.998E-11
ETOT 9 -31.966432071791 1.066E-13 1.990E-14 1.069E-11
ETOT 10 -31.966432071791 9.592E-14 1.562E-15 6.668E-13
ETOT 11 -31.966432071791 1.954E-13 8.308E-17 1.071E-13
ETOT 12 -31.966432071791 -9.948E-14 7.632E-18 3.277E-14
ETOT 13 -31.966432071791 -3.197E-13 1.187E-18 1.396E-14
ETOT 14 -31.966432071791 1.421E-13 6.214E-19 5.910E-15
ETOT 15 -31.966432071791 1.243E-13 1.169E-19 2.624E-15
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.07109980E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.07109977E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.05617812E-03 sigma(2 1)= 1.26289367E-15
scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
maximum residual= 1.169E-19 exceeds tolwfr= 1.000E-22
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.5000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.5000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 6.50000, 6.50000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.8025000E+02
convergence: {deltae: 1.243E-13, res2: 2.624E-15, residm: 1.169E-19, diffor: null, }
etotal : -3.19664321E+01
entropy : 0.00000000E+00
fermie : -5.48912531E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.07109980E-05, 1.26289367E-15, 0.00000000E+00, ]
- [ 1.26289367E-15, 6.07109977E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.05617812E-03, ]
pressure_GPa: 9.1672E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 1.1545E-01, O]
- [ 0.0000E+00, 0.0000E+00, -1.1550E-01, O]
cartesian_forces: # hartree/bohr
- [ 4.14198787E-14, -1.24810287E-14, 2.51182139E-01, ]
- [ -4.14198787E-14, 1.24810287E-14, -2.51182139E-01, ]
force_length_stats: {min: 2.51182139E-01, max: 2.51182139E-01, mean: 2.51182139E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.32630193
2 1.11262 3.32652587
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.383332169391136
Compensation charge over fine fft grid = 1.383361549732398
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.09494 1.74360 0.00000 0.00820 0.00000 0.00000 0.01228 0.00000
1.74360 2.77602 0.00000 0.01245 0.00000 0.00000 0.01865 0.00000
0.00000 0.00000 -0.44039 0.00000 0.00000 -0.49034 0.00000 0.00000
0.00820 0.01245 0.00000 -0.45356 0.00000 0.00000 -0.50801 0.00000
0.00000 0.00000 0.00000 0.00000 -0.44039 0.00000 0.00000 -0.49034
0.00000 0.00000 -0.49034 0.00000 0.00000 -0.50224 0.00000 0.00000
0.01228 0.01865 0.00000 -0.50801 0.00000 0.00000 -0.52582 0.00000
0.00000 0.00000 0.00000 0.00000 -0.49034 0.00000 0.00000 -0.50224
Atom # 2
1.09494 1.74360 0.00000 -0.00820 0.00000 0.00000 -0.01228 0.00000
1.74360 2.77602 0.00000 -0.01245 0.00000 0.00000 -0.01865 0.00000
0.00000 0.00000 -0.44039 0.00000 0.00000 -0.49034 0.00000 0.00000
-0.00820 -0.01245 0.00000 -0.45356 0.00000 0.00000 -0.50801 0.00000
0.00000 0.00000 0.00000 0.00000 -0.44039 0.00000 0.00000 -0.49034
0.00000 0.00000 -0.49034 0.00000 0.00000 -0.50224 0.00000 0.00000
-0.01228 -0.01865 0.00000 -0.50801 0.00000 0.00000 -0.52582 0.00000
0.00000 0.00000 0.00000 0.00000 -0.49034 0.00000 0.00000 -0.50224
Augmentation waves occupancies Rhoij:
Atom # 1
2.25184 -0.18785 0.00000 -0.64958 0.00000 0.00000 0.39052 0.00000
-0.18785 0.08632 0.00000 0.36912 0.00000 0.00000 -0.13587 0.00000
0.00000 0.00000 0.87353 0.00000 0.00000 0.01012 0.00000 0.00000
-0.64958 0.36912 0.00000 1.99048 0.00000 0.00000 -0.57402 0.00000
0.00000 0.00000 0.00000 0.00000 0.87353 0.00000 0.00000 0.01012
0.00000 0.00000 0.01012 0.00000 0.00000 0.07334 0.00000 0.00000
0.39052 -0.13587 0.00000 -0.57402 0.00000 0.00000 0.21873 0.00000
0.00000 0.00000 0.00000 0.00000 0.01012 0.00000 0.00000 0.07334
Atom # 2
2.25184 -0.18785 0.00000 0.64958 0.00000 0.00000 -0.39052 0.00000
-0.18785 0.08632 0.00000 -0.36912 0.00000 0.00000 0.13587 0.00000
0.00000 0.00000 0.87353 0.00000 0.00000 0.01012 0.00000 0.00000
0.64958 -0.36912 0.00000 1.99048 0.00000 0.00000 -0.57402 0.00000
0.00000 0.00000 0.00000 0.00000 0.87353 0.00000 0.00000 0.01012
0.00000 0.00000 0.01012 0.00000 0.00000 0.07334 0.00000 0.00000
-0.39052 0.13587 0.00000 -0.57402 0.00000 0.00000 0.21873 0.00000
0.00000 0.00000 0.00000 0.00000 0.01012 0.00000 0.00000 0.07334
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.680E-21; max= 11.686E-20
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.115450000000
0.000000000000 0.000000000000 -0.115500000000
rms dE/dt= 1.3052E+00; max dE/dt= 2.2606E+00; dE/dt below (all hartree)
1 0.000000000006 0.000000000000 -2.260659244500
2 0.000000000007 -0.000000000000 2.260619265348
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.54984157858544
2 0.00000000000000 0.00000000000000 -0.55007970832930
cartesian forces (hartree/bohr) at end:
1 0.00000000000004 -0.00000000000001 0.25118213943602
2 -0.00000000000004 0.00000000000001 -0.25118213943602
frms,max,avg= 1.4502008E-01 2.5118214E-01 -9.608E-13 -1.217E-14 2.221E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000213 -0.00000000000064 12.91630384683694
2 -0.00000000000213 0.00000000000064 -12.91630384683694
frms,max,avg= 7.4572315E+00 1.2916304E+01 -4.941E-11 -6.256E-13 1.142E-04 e/A
length scales= 6.500000000000 6.500000000000 9.000000000000 bohr
= 3.439651855835 3.439651855835 4.762594877310 angstroms
prteigrs : about to open file t89o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.05489 Average Vxc (hartree)= -0.20897
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.17704 -0.57597 -0.39421 -0.39421 -0.39270 -0.05489 -0.05489 0.07566
0.22430 0.30340 0.36011 0.46131
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.43793518082420E+01
hartree : 1.86128799669212E+01
xc : -6.79789464777023E+00
Ewald energy : -9.67029090065114E+00
psp_core : 1.68815138980040E-01
local_psp : -5.80438180847245E+01
spherical_terms : 9.40709223012803E+00
internal : -3.19438644888745E+01
'-kT*entropy' : -2.25675833419118E-02
total_energy : -3.19664320722164E+01
total_energy_eV : -8.69850853751696E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.97803371282889E+00
Ewald energy : -9.67029090065114E+00
psp_core : 1.68815138980040E-01
xc_dc : -1.64981490936238E+01
spherical_terms : 3.37940796747951E-02
internal : -3.19438644884490E+01
'-kT*entropy' : -2.25675833419118E-02
total_energy_dc : -3.19664320717909E+01
total_energy_dc_eV : -8.69850853740117E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.07109980E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.07109977E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.05617812E-03 sigma(2 1)= 1.26289367E-15
-Cartesian components of stress tensor (GPa) [Pressure= 9.1672E+00 GPa]
- sigma(1 1)= 1.78617893E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.78617892E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.10738278E+01 sigma(2 1)= 3.71556082E-11
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 428, }
cutoff_energies: {ecut: 13.0, pawecutdg: 30.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.5000000 0.0000000 0.0000000 G(1)= 0.1538462 0.0000000 0.0000000
R(2)= 0.0000000 6.5000000 0.0000000 G(2)= 0.0000000 0.1538462 0.0000000
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 3.8025000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 30
ecut(hartree)= 13.000 => boxcut(ratio)= 2.05372
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 48
ecut(hartree)= 30.000 => boxcut(ratio)= 2.16308
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t89o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 855.000 855.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 17, nstep: 15, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-22, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -31.966658328789 -3.197E+01 1.598E-08 1.682E-04
ETOT 2 -31.966657584778 7.440E-07 7.572E-11 6.107E-05
ETOT 3 -31.966657444872 1.399E-07 7.779E-09 1.292E-05
ETOT 4 -31.966657387094 5.778E-08 5.691E-09 4.915E-07
ETOT 5 -31.966657387546 -4.511E-10 1.265E-10 1.122E-07
ETOT 6 -31.966657387440 1.060E-10 8.894E-12 3.425E-08
ETOT 7 -31.966657387420 1.996E-11 1.262E-12 7.104E-10
ETOT 8 -31.966657387419 1.108E-12 1.529E-13 5.023E-11
ETOT 9 -31.966657387418 8.882E-14 1.994E-14 1.079E-11
ETOT 10 -31.966657387418 4.405E-13 1.577E-15 6.699E-13
ETOT 11 -31.966657387418 -2.913E-13 8.270E-17 1.071E-13
ETOT 12 -31.966657387418 -3.908E-14 7.499E-18 3.278E-14
ETOT 13 -31.966657387418 2.380E-13 1.071E-18 1.394E-14
ETOT 14 -31.966657387418 -3.730E-13 5.673E-19 5.911E-15
ETOT 15 -31.966657387418 7.105E-15 1.030E-19 2.625E-15
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.05319902E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.05319899E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.04736847E-03 sigma(2 1)= -1.25785555E-15
scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
maximum residual= 1.030E-19 exceeds tolwfr= 1.000E-22
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 6.5000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.5000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 6.50000, 6.50000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.8025000E+02
convergence: {deltae: 7.105E-15, res2: 2.625E-15, residm: 1.030E-19, diffor: null, }
etotal : -3.19666574E+01
entropy : 0.00000000E+00
fermie : -5.50688660E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.05319902E-05, -1.25785555E-15, 0.00000000E+00, ]
- [ -1.25785555E-15, 6.05319899E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.04736847E-03, ]
pressure_GPa: 9.0843E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 1.1555E-01, O]
- [ 0.0000E+00, 0.0000E+00, -1.1550E-01, O]
cartesian_forces: # hartree/bohr
- [ -7.25198587E-14, 1.13113412E-14, 2.49520329E-01, ]
- [ 7.25198587E-14, -1.13113412E-14, -2.49520329E-01, ]
force_length_stats: {min: 2.49520329E-01, max: 2.49520329E-01, mean: 2.49520329E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.32616872
2 1.11262 3.32594568
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.382979920358627
Compensation charge over fine fft grid = 1.383009227341764
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.09493 1.74360 0.00000 0.00819 0.00000 0.00000 0.01226 0.00000
1.74360 2.77602 0.00000 0.01243 0.00000 0.00000 0.01863 0.00000
0.00000 0.00000 -0.44038 0.00000 0.00000 -0.49033 0.00000 0.00000
0.00819 0.01243 0.00000 -0.45353 0.00000 0.00000 -0.50797 0.00000
0.00000 0.00000 0.00000 0.00000 -0.44038 0.00000 0.00000 -0.49033
0.00000 0.00000 -0.49033 0.00000 0.00000 -0.50222 0.00000 0.00000
0.01226 0.01863 0.00000 -0.50797 0.00000 0.00000 -0.52576 0.00000
0.00000 0.00000 0.00000 0.00000 -0.49033 0.00000 0.00000 -0.50222
Atom # 2
1.09493 1.74360 0.00000 -0.00819 0.00000 0.00000 -0.01226 0.00000
1.74360 2.77602 0.00000 -0.01243 0.00000 0.00000 -0.01863 0.00000
0.00000 0.00000 -0.44038 0.00000 0.00000 -0.49033 0.00000 0.00000
-0.00819 -0.01243 0.00000 -0.45353 0.00000 0.00000 -0.50797 0.00000
0.00000 0.00000 0.00000 0.00000 -0.44038 0.00000 0.00000 -0.49033
0.00000 0.00000 -0.49033 0.00000 0.00000 -0.50222 0.00000 0.00000
-0.01226 -0.01863 0.00000 -0.50797 0.00000 0.00000 -0.52576 0.00000
0.00000 0.00000 0.00000 0.00000 -0.49033 0.00000 0.00000 -0.50222
Augmentation waves occupancies Rhoij:
Atom # 1
2.25057 -0.18727 0.00000 -0.64808 0.00000 0.00000 0.38977 0.00000
-0.18727 0.08616 0.00000 0.36852 0.00000 0.00000 -0.13562 0.00000
0.00000 0.00000 0.87305 0.00000 0.00000 0.01037 0.00000 0.00000
-0.64808 0.36852 0.00000 1.98853 0.00000 0.00000 -0.57320 0.00000
0.00000 0.00000 0.00000 0.00000 0.87305 0.00000 0.00000 0.01037
0.00000 0.00000 0.01037 0.00000 0.00000 0.07320 0.00000 0.00000
0.38977 -0.13562 0.00000 -0.57320 0.00000 0.00000 0.21836 0.00000
0.00000 0.00000 0.00000 0.00000 0.01037 0.00000 0.00000 0.07320
Atom # 2
2.25057 -0.18727 0.00000 0.64808 0.00000 0.00000 -0.38977 0.00000
-0.18727 0.08616 0.00000 -0.36852 0.00000 0.00000 0.13562 0.00000
0.00000 0.00000 0.87305 0.00000 0.00000 0.01037 0.00000 0.00000
0.64808 -0.36852 0.00000 1.98853 0.00000 0.00000 -0.57320 0.00000
0.00000 0.00000 0.00000 0.00000 0.87305 0.00000 0.00000 0.01037
0.00000 0.00000 0.01037 0.00000 0.00000 0.07320 0.00000 0.00000
-0.38977 0.13562 0.00000 -0.57320 0.00000 0.00000 0.21836 0.00000
0.00000 0.00000 0.00000 0.00000 0.01037 0.00000 0.00000 0.07320
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.536E-21; max= 10.300E-20
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.115550000000
0.000000000000 0.000000000000 -0.115500000000
rms dE/dt= 1.2965E+00; max dE/dt= 2.2457E+00; dE/dt below (all hartree)
1 -0.000000000006 -0.000000000000 -2.245663502490
2 -0.000000000007 -0.000000000000 2.245702426398
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.55031783807317
2 0.00000000000000 0.00000000000000 -0.55007970832930
cartesian forces (hartree/bohr) at end:
1 -0.00000000000007 0.00000000000001 0.24952032938263
2 0.00000000000007 -0.00000000000001 -0.24952032938263
frms,max,avg= 1.4406063E-01 2.4952033E-01 9.671E-13 1.145E-14 -2.162E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000373 0.00000000000058 12.83085014525823
2 0.00000000000373 -0.00000000000058 -12.83085014525823
frms,max,avg= 7.4078948E+00 1.2830850E+01 4.973E-11 5.886E-13 -1.112E-04 e/A
length scales= 6.500000000000 6.500000000000 9.000000000000 bohr
= 3.439651855835 3.439651855835 4.762594877310 angstroms
prteigrs : about to open file t89o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.05507 Average Vxc (hartree)= -0.20899
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.17656 -0.57611 -0.39398 -0.39398 -0.39264 -0.05507 -0.05507 0.07566
0.22432 0.30338 0.36013 0.46057
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 1.00000 1.00000 0.00000
0.00000 0.00000 0.00000 0.00000
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.43778821928767E+01
hartree : 1.86069810611887E+01
xc : -6.79736405103689E+00
Ewald energy : -9.67757915410457E+00
psp_core : 1.68815138980040E-01
local_psp : -5.80288662097523E+01
spherical_terms : 9.40604121815463E+00
internal : -3.19440898036937E+01
'-kT*entropy' : -2.25675833419118E-02
total_energy : -3.19666573870356E+01
total_energy_eV : -8.69856984879731E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.97665686634746E+00
Ewald energy : -9.67757915410457E+00
psp_core : 1.68815138980040E-01
xc_dc : -1.64924213620352E+01
spherical_terms : 3.37524394306348E-02
internal : -3.19440898040765E+01
'-kT*entropy' : -2.25675833419118E-02
total_energy_dc : -3.19666573874184E+01
total_energy_dc_eV : -8.69856984890148E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.05319902E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 6.05319899E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.04736847E-03 sigma(2 1)= -1.25785555E-15
-Cartesian components of stress tensor (GPa) [Pressure= 9.0843E+00 GPa]
- sigma(1 1)= 1.78091234E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.78091233E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.08146391E+01 sigma(2 1)= -3.70073816E-11
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 855, }
cutoff_energies: {ecut: 13.0, pawecutdg: 30.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.5000000 0.0000000 0.0000000 G(1)= 0.1538462 0.0000000 0.0000000
R(2)= 0.0000000 6.5000000 0.0000000 G(2)= 0.0000000 0.1538462 0.0000000
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 3.8025000E+02 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.
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 30
ecut(hartree)= 13.000 => boxcut(ratio)= 2.05372
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 48
ecut(hartree)= 30.000 => boxcut(ratio)= 2.16308
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 3 ipert= 1
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
Found 8 symmetries that leave the perturbation invariant.
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 1.200000E+01 and 1.200000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 1639.1770194081 2.234E+02 1.899E+00 4.160E+06
ETOT 2 414.83216988371 -1.224E+03 1.075E-01 4.117E+05
ETOT 3 192.56664932586 -2.223E+02 1.756E-02 1.328E+05
ETOT 4 151.22834884540 -4.134E+01 1.152E-02 3.351E+03
ETOT 5 149.99316597420 -1.235E+00 4.641E-04 9.877E+01
ETOT 6 149.96354024059 -2.963E-02 1.908E-05 3.957E+00
ETOT 7 149.96325915528 -2.811E-04 1.224E-07 2.880E-01
ETOT 8 149.96322465842 -3.450E-05 1.244E-08 9.224E-03
ETOT 9 149.96322363790 -1.021E-06 1.210E-09 1.305E-03
ETOT 10 149.96322360755 -3.034E-08 7.788E-12 5.494E-04
ETOT 11 149.96322360733 -2.219E-10 1.261E-12 2.413E-04
ETOT 12 149.96322360907 1.740E-09 3.180E-13 1.085E-04
ETOT 13 149.96322360964 5.700E-10 7.312E-15 4.910E-05
ETOT 14 149.96322360855 -1.095E-09 5.214E-13 2.126E-05
ETOT 15 149.96322360871 1.664E-10 5.874E-16 9.542E-06
ETOT 16 149.96322360877 5.389E-11 1.315E-14 4.182E-06
ETOT 17 149.96322360849 -2.769E-10 5.797E-16 1.859E-06
ETOT 18 149.96322360793 -5.614E-10 7.403E-16 8.246E-07
ETOT 19 149.96322360778 -1.512E-10 6.546E-16 3.655E-07
ETOT 20 149.96322360779 9.550E-12 6.441E-18 1.625E-07
ETOT 21 149.96322360784 5.434E-11 3.407E-18 7.221E-08
ETOT 22 149.96322360788 4.184E-11 1.143E-17 3.209E-08
ETOT 23 149.96322360778 -1.028E-10 7.687E-19 1.426E-08
ETOT 24 149.96322360765 -1.285E-10 6.981E-19 6.337E-09
ETOT 25 149.96322360763 -1.842E-11 1.182E-19 2.816E-09
ETOT 26 149.96322360769 5.593E-11 1.363E-20 1.252E-09
ETOT 27 149.96322360773 3.774E-11 9.582E-21 5.563E-10
ETOT 28 149.96322360774 7.731E-12 2.167E-21 2.472E-10
ETOT 29 149.96322360764 -9.254E-11 1.541E-21 1.099E-10
ETOT 30 149.96322360765 6.594E-12 6.607E-22 4.884E-11
At SCF step 30 vres2 = 4.88E-11 < tolvrs= 1.00E-10 =>converged.
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.687E-23; max= 66.068E-23
Fourteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.23603178E+03 eigvalue= 1.20919031E+02 local= -5.58767596E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.33240912E+03 Hartree= 8.62417937E+02 xc= -1.64649205E+02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 9.37198222E+01 enl0= 5.23825533E+01 enl1= -5.74938220E+02
10: eventually, PAW "on-site" Hxc contribution: epaw1= -5.04589243E-01
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.26579761E+03
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.65828536E+03 fr.nonlo= -9.15211046E+02 Ewald= 6.72686517E+02
14,15 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
16 Contribution from 1st-order change of wavefunctions overlap
eovl1 = 1.87876063E+02
Resulting in :
2DEtotal= 0.1499632236E+03 Ha. Also 2DEtotal= 0.408070684247E+04 eV
(2DErelax= -1.2657976051E+03 Ha. 2DEnonrelax= 1.4157608287E+03 Ha)
( non-var. 2DEtotal : 1.4996322325E+02 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 2 1 -0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 -0.0000000000
1 1 3 2 0.0000000000 -0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 -0.0000000000 0.0000000000
2 1 3 1 -0.0000000000 0.0000000000
2 1 1 2 0.0000000000 -0.0000000000
2 1 3 2 -0.0000000000 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 -0.0000000000 0.0000000000
3 1 3 1 149.9632232495 0.0000000000
3 1 1 2 0.0000000000 -0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 -149.1743251343 -0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 2 2 -0.0000000000 0.0000000000
1 2 3 2 0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 3 1 -0.0000000000 -0.0000000000
2 2 1 2 -0.0000000000 0.0000000000
2 2 3 2 -0.0000000000 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 -0.0000000000 -0.0000000000
3 2 3 1 -149.1743251343 0.0000000000
3 2 1 2 0.0000000000 0.0000000000
3 2 2 2 -0.0000000000 0.0000000000
3 2 3 2 149.9632232495 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 2 4 0.0000000000 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 4 0.0000000000 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 2 1 -0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 2 2 0.0000000000 -0.0000000000
1 1 3 2 0.0000000000 -0.0000000000
2 1 1 1 -0.0000000000 0.0000000000
2 1 3 1 0.0000000000 -0.0000000000
2 1 1 2 0.0000000000 -0.0000000000
2 1 3 2 -0.0000000000 0.0000000000
3 1 1 1 -0.0000000000 0.0000000000
3 1 2 1 0.0000000000 -0.0000000000
3 1 3 1 1.8416583350 0.0000000000
3 1 1 2 0.0000000000 -0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 -1.8416583350 -0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 0.0000000000 0.0000000000
1 2 2 2 -0.0000000000 -0.0000000000
1 2 3 2 -0.0000000000 -0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 3 1 -0.0000000000 -0.0000000000
2 2 1 2 -0.0000000000 -0.0000000000
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 0.0000000000 0.0000000000
3 2 2 1 -0.0000000000 -0.0000000000
3 2 3 1 -1.8416583350 0.0000000000
3 2 1 2 -0.0000000000 -0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 1.8416583350 -0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.123796E-02
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 2.466448E+03
chkph3 : WARNING -
Dynamical matrix incomplete, phonon frequencies may be wrong, see the log file for more explanations.
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 855, }
cutoff_energies: {ecut: 13.0, pawecutdg: 30.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 6.5000000 0.0000000 0.0000000 G(1)= 0.1538462 0.0000000 0.0000000
R(2)= 0.0000000 6.5000000 0.0000000 G(2)= 0.0000000 0.1538462 0.0000000
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 3.8025000E+02 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.
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 30
ecut(hartree)= 13.000 => boxcut(ratio)= 2.05372
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 48
ecut(hartree)= 30.000 => boxcut(ratio)= 2.16308
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 3 ipert= 1
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : displacement of atom 1 along direction 3
Found 8 symmetries that leave the perturbation invariant.
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 1.200000E+01 and 1.200000E+01.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 30, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 16250.301961515 1.483E+04 1.899E+00 3.477E+07
ETOT 2 1038229.7488641 1.022E+06 7.886E-01 2.063E+09
ETOT 3 2021.4339761047 -1.036E+06 6.193E-01 3.825E+06
ETOT 4 296.63066794434 -1.725E+03 1.419E-02 3.843E+05
ETOT 5 198.85587881507 -9.777E+01 1.368E-02 1.722E+05
ETOT 6 125.07482258028 -7.378E+01 2.149E-04 2.665E+02
ETOT 7 124.98404211326 -9.078E-02 3.162E-06 1.014E+01
ETOT 8 124.97982789634 -4.214E-03 5.333E-07 3.312E-01
ETOT 9 124.97981190707 -1.599E-05 1.365E-08 1.334E-01
ETOT 10 124.97979875233 -1.315E-05 5.133E-11 5.451E-02
ETOT 11 124.97979365144 -5.101E-06 6.378E-11 1.984E-02
ETOT 12 124.97979323841 -4.130E-07 2.357E-11 8.465E-03
ETOT 13 124.97979413822 8.998E-07 6.761E-12 5.937E-03
ETOT 14 124.97979407315 -6.507E-08 1.727E-12 3.860E-03
ETOT 15 124.97979372582 -3.473E-07 1.076E-12 2.174E-03
ETOT 16 124.97979324341 -4.824E-07 2.982E-12 3.883E-04
ETOT 17 124.97979319542 -4.799E-08 2.394E-13 1.478E-04
ETOT 18 124.97979319568 2.638E-10 1.397E-15 6.855E-05
ETOT 19 124.97979319658 8.943E-10 3.933E-15 3.080E-05
ETOT 20 124.97979319790 1.327E-09 1.203E-15 1.330E-05
ETOT 21 124.97979319984 1.934E-09 2.109E-15 5.620E-06
ETOT 22 124.97979319948 -3.636E-10 1.869E-16 2.535E-06
ETOT 23 124.97979319985 3.699E-10 5.979E-18 1.121E-06
ETOT 24 124.97979320004 1.958E-10 1.887E-18 4.992E-07
ETOT 25 124.97979320011 6.821E-11 4.541E-18 2.243E-07
ETOT 26 124.97979320016 5.161E-11 1.306E-18 9.833E-08
ETOT 27 124.97979320013 -3.160E-11 6.395E-19 4.379E-08
ETOT 28 124.97979320019 6.139E-11 2.097E-19 1.945E-08
ETOT 29 124.97979320016 -2.683E-11 4.513E-19 8.673E-09
ETOT 30 124.97979320027 1.016E-10 6.107E-20 3.853E-09
scprqt: WARNING -
nstep= 30 was not enough SCF cycles to converge;
potential residual= 3.853E-09 exceeds tolvrs= 1.000E-10
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.963E-21; max= 61.074E-21
Fourteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 1.28150035E+03 eigvalue= 1.30169154E+02 local= -5.82344842E+02
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -2.31947368E+03 Hartree= 8.35591900E+02 xc= -1.74335567E+02
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 1.07359156E+02 enl0= 5.51867660E+01 enl1= -6.24504301E+02
10: eventually, PAW "on-site" Hxc contribution: epaw1= 7.00282423E-02
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.29078104E+03
11,12,13 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 1.65828536E+03 fr.nonlo= -9.15211046E+02 Ewald= 6.72686517E+02
14,15 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
16 Contribution from 1st-order change of wavefunctions overlap
eovl1 = 1.81207957E+02
Resulting in :
2DEtotal= 0.1249797932E+03 Ha. Also 2DEtotal= 0.340087312752E+04 eV
(2DErelax= -1.2907810355E+03 Ha. 2DEnonrelax= 1.4157608287E+03 Ha)
( non-var. 2DEtotal : 1.2497979344E+02 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
==> Compute Derivative Database <==
2nd-order matrix (non-cartesian coordinates, masses not included,
asr not included )
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 2 1 -0.0000000000 0.0000000000
1 1 3 1 -0.0000000000 0.0000000000
1 1 2 2 0.0000000000 -0.0000000000
1 1 3 2 -0.0000000000 -0.0000000000
1 1 2 4 0.0000000000 0.0000000000
1 1 3 4 0.0000000000 0.0000000000
2 1 1 1 -0.0000000000 0.0000000000
2 1 3 1 0.0000000000 0.0000000000
2 1 1 2 0.0000000000 -0.0000000000
2 1 3 2 -0.0000000000 0.0000000000
2 1 1 4 0.0000000000 0.0000000000
2 1 3 4 0.0000000000 0.0000000000
3 1 1 1 -0.0000000000 0.0000000000
3 1 2 1 0.0000000000 0.0000000000
3 1 3 1 124.9797934414 0.0000000000
3 1 1 2 -0.0000000000 -0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 -124.1908955708 -0.0000000000
3 1 1 4 0.0000000000 0.0000000000
3 1 2 4 0.0000000000 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 2 2 -0.0000000000 0.0000000000
1 2 3 2 -0.0000000000 0.0000000000
1 2 2 4 0.0000000000 0.0000000000
1 2 3 4 0.0000000000 0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 3 1 -0.0000000000 -0.0000000000
2 2 1 2 -0.0000000000 0.0000000000
2 2 3 2 0.0000000000 0.0000000000
2 2 1 4 0.0000000000 0.0000000000
2 2 3 4 0.0000000000 0.0000000000
3 2 1 1 -0.0000000000 0.0000000000
3 2 2 1 -0.0000000000 -0.0000000000
3 2 3 1 -124.1908955708 0.0000000000
3 2 1 2 -0.0000000000 0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 124.9797934414 0.0000000000
3 2 1 4 0.0000000000 0.0000000000
3 2 2 4 0.0000000000 0.0000000000
1 4 2 1 0.0000000000 0.0000000000
1 4 3 1 0.0000000000 0.0000000000
1 4 2 2 0.0000000000 0.0000000000
1 4 3 2 0.0000000000 0.0000000000
1 4 2 4 0.0000000000 0.0000000000
1 4 3 4 0.0000000000 0.0000000000
2 4 1 1 0.0000000000 0.0000000000
2 4 3 1 0.0000000000 0.0000000000
2 4 1 2 0.0000000000 0.0000000000
2 4 3 2 0.0000000000 0.0000000000
2 4 1 4 0.0000000000 0.0000000000
2 4 3 4 0.0000000000 0.0000000000
3 4 1 1 0.0000000000 0.0000000000
3 4 2 1 0.0000000000 0.0000000000
3 4 1 2 0.0000000000 0.0000000000
3 4 2 2 0.0000000000 0.0000000000
3 4 1 4 0.0000000000 0.0000000000
3 4 2 4 0.0000000000 0.0000000000
Dynamical matrix, in cartesian coordinates,
if specified in the inputs, asr has been imposed
j1 j2 matrix element
dir pert dir pert real part imaginary part
1 1 2 1 -0.0000000000 0.0000000000
1 1 3 1 0.0000000000 0.0000000000
1 1 2 2 0.0000000000 -0.0000000000
1 1 3 2 -0.0000000000 -0.0000000000
2 1 1 1 -0.0000000000 0.0000000000
2 1 3 1 0.0000000000 -0.0000000000
2 1 1 2 0.0000000000 -0.0000000000
2 1 3 2 -0.0000000000 0.0000000000
3 1 1 1 0.0000000000 0.0000000000
3 1 2 1 0.0000000000 -0.0000000000
3 1 3 1 1.5332209330 0.0000000000
3 1 1 2 -0.0000000000 -0.0000000000
3 1 2 2 -0.0000000000 0.0000000000
3 1 3 2 -1.5332209330 -0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 -0.0000000000 0.0000000000
1 2 2 2 -0.0000000000 -0.0000000000
1 2 3 2 0.0000000000 -0.0000000000
2 2 1 1 0.0000000000 0.0000000000
2 2 3 1 -0.0000000000 -0.0000000000
2 2 1 2 -0.0000000000 -0.0000000000
2 2 3 2 0.0000000000 0.0000000000
3 2 1 1 -0.0000000000 0.0000000000
3 2 2 1 -0.0000000000 -0.0000000000
3 2 3 1 -1.5332209330 0.0000000000
3 2 1 2 0.0000000000 -0.0000000000
3 2 2 2 0.0000000000 0.0000000000
3 2 3 2 1.5332209330 -0.0000000000
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.00000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.025381E-02
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 2.250452E+03
chkph3 : WARNING -
Dynamical matrix incomplete, phonon frequencies may be wrong, see the log file for more explanations.
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.5000000000E+00 6.5000000000E+00 9.0000000000E+00 Bohr
amu 1.59994000E+01
diemac 1.00000000E+00
diemix 3.33330000E-01
ecut 1.30000000E+01 Hartree
etotal1 -3.1966544917E+01
etotal2 -3.1966432072E+01
etotal3 -3.1966657387E+01
etotal4 1.4996322361E+02
etotal5 1.2497979320E+02
fcart1 -4.9753378490E-11 -6.5656252055E-12 2.5035041344E-01
4.9753378490E-11 6.5656252055E-12 -2.5035041344E-01
fcart2 4.1419878677E-14 -1.2481028745E-14 2.5118213944E-01
-4.1419878677E-14 1.2481028745E-14 -2.5118213944E-01
fcart3 -7.2519858722E-14 1.1311341153E-14 2.4952032938E-01
7.2519858722E-14 -1.1311341153E-14 -2.4952032938E-01
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
frzfermi1 0
frzfermi2 0
frzfermi3 0
frzfermi4 0
frzfermi5 1
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 1
getwfk5 1
iscf1 17
iscf2 17
iscf3 17
iscf4 7
iscf5 7
istwfk1 2
istwfk2 2
istwfk3 2
istwfk4 1
istwfk5 1
ixc 2
jdtset 1 2 3 4 5
kptopt 0
P mkmem 1
P mkqmem 1
P mk1mem 1
natom 2
nband 12
nbdbuf1 0
nbdbuf2 0
nbdbuf3 0
nbdbuf4 2
nbdbuf5 2
ndtset 5
ngfft 24 24 30
ngfftdg 36 36 48
nkpt 1
nqpt1 0
nqpt2 0
nqpt3 0
nqpt4 1
nqpt5 1
nstep1 30
nstep2 15
nstep3 15
nstep4 30
nstep5 30
nsym1 1
nsym2 1
nsym3 1
nsym4 16
nsym5 16
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 1.000000
1.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
optdriver1 0
optdriver2 0
optdriver3 0
optdriver4 1
optdriver5 1
pawecutdg 3.00000000E+01 Hartree
prtpot1 0
prtpot2 0
prtpot3 0
prtpot4 1
prtpot5 1
rfatpol 1 1
rfdir 0 0 1
rfphon1 0
rfphon2 0
rfphon3 0
rfphon4 1
rfphon5 1
spgroup1 1
spgroup2 1
spgroup3 1
spgroup4 123
spgroup5 123
strten1 6.0621541805E-05 6.0621541377E-05 -1.0517697519E-03
-4.5254580937E-14 -1.3569989649E-13 2.1383772950E-13
strten2 6.0710998018E-05 6.0710997741E-05 -1.0561781180E-03
0.0000000000E+00 0.0000000000E+00 1.2628936670E-15
strten3 6.0531990195E-05 6.0531989933E-05 -1.0473684706E-03
0.0000000000E+00 0.0000000000E+00 -1.2578555463E-15
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symafm1 1
symafm2 1
symafm3 1
symafm4 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm5 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symrel1 1 0 0 0 1 0 0 0 1
symrel2 1 0 0 0 1 0 0 0 1
symrel3 1 0 0 0 1 0 0 0 1
symrel4 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
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 1 0 0 0 0 1
symrel5 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
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 1 0 0 0 0 1
tnons1 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000
tnons4 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons5 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tolvrs1 0.00000000E+00
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 1.00000000E-10
tolvrs5 1.00000000E-10
tolwfr1 1.00000000E-22
tolwfr2 1.00000000E-22
tolwfr3 1.00000000E-22
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tsmear 2.00000000E-02 Hartree
typat 1 1
useylm 1
xangst1 0.0000000000E+00 0.0000000000E+00 5.5007970833E-01
0.0000000000E+00 0.0000000000E+00 -5.5007970833E-01
xangst2 0.0000000000E+00 0.0000000000E+00 5.4984157859E-01
0.0000000000E+00 0.0000000000E+00 -5.5007970833E-01
xangst3 0.0000000000E+00 0.0000000000E+00 5.5031783807E-01
0.0000000000E+00 0.0000000000E+00 -5.5007970833E-01
xangst4 0.0000000000E+00 0.0000000000E+00 5.5007970833E-01
0.0000000000E+00 0.0000000000E+00 -5.5007970833E-01
xangst5 0.0000000000E+00 0.0000000000E+00 5.5007970833E-01
0.0000000000E+00 0.0000000000E+00 -5.5007970833E-01
xcart1 0.0000000000E+00 0.0000000000E+00 1.0395000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0395000000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 1.0390500000E+00
0.0000000000E+00 0.0000000000E+00 -1.0395000000E+00
xcart3 0.0000000000E+00 0.0000000000E+00 1.0399500000E+00
0.0000000000E+00 0.0000000000E+00 -1.0395000000E+00
xcart4 0.0000000000E+00 0.0000000000E+00 1.0395000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0395000000E+00
xcart5 0.0000000000E+00 0.0000000000E+00 1.0395000000E+00
0.0000000000E+00 0.0000000000E+00 -1.0395000000E+00
xred1 0.0000000000E+00 0.0000000000E+00 1.1550000000E-01
0.0000000000E+00 0.0000000000E+00 -1.1550000000E-01
xred2 0.0000000000E+00 0.0000000000E+00 1.1545000000E-01
0.0000000000E+00 0.0000000000E+00 -1.1550000000E-01
xred3 0.0000000000E+00 0.0000000000E+00 1.1555000000E-01
0.0000000000E+00 0.0000000000E+00 -1.1550000000E-01
xred4 0.0000000000E+00 0.0000000000E+00 1.1550000000E-01
0.0000000000E+00 0.0000000000E+00 -1.1550000000E-01
xred5 0.0000000000E+00 0.0000000000E+00 1.1550000000E-01
0.0000000000E+00 0.0000000000E+00 -1.1550000000E-01
znucl 8.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Projector augmented-wave approach to density-functional perturbation theory.
- C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 73, 235101 (2006).
- Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms
- at the density-functional perturbation theory level.
- C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 78, 035105 (2008).
- Comment: to be cited in case the computation of response function with PAW, i.e. (rfphon=1 or rfelfd=1) and usepaw=1.
- Strong suggestion to cite these papers.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#audouze2006,
- and https://docs.abinit.org/theory/bibliography/#audouze2008
-
- [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [3] 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
-
- [4] 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
-
- [5] 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
-
- [6] 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
-
- [7] 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= 4.3 wall= 4.4
================================================================================
Calculation completed.
.Delivered 26 WARNINGs and 12 COMMENTs to log file.
+Overall time at end (sec) : cpu= 4.3 wall= 4.4
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