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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h09 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t76/t76.abi
- output file -> t76.abo
- root for input files -> t76i
- root for output files -> t76o
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 = 7 lmnmax = 3
lnmax = 3 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 4 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 2
mpw = 182 nfft = 6144 nkpt = 2
================================================================================
P This job should need less than 2.982 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.030 Mbytes ; DEN or POT disk file : 0.049 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 = -2 lmnmax = 3
lnmax = 3 mgfft = 24 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 4 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 2
mpw = 359 nfft = 6144 nkpt = 2
================================================================================
P This job should need less than 2.287 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.057 Mbytes ; DEN or POT disk file : 0.049 Mbytes.
================================================================================
DATASET 3 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 3 (RF).
intxc = 0 iscf = 7 lmnmax = 3 lnmax = 3
mgfft = 24 mpssoang = 3 mqgrid = 3001 natom = 2
nloc_mem = 1 nspden = 1 nspinor = 1 nsppol = 1
nsym = 1 n1xccc = 0 ntypat = 1 occopt = 4
xclevel = 2
- mband = 5 mffmem = 1 mkmem = 2
- mkqmem = 2 mk1mem = 2 mpw = 364
nfft = 6144 nkpt = 2
================================================================================
P This job should need less than 3.130 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.058 Mbytes ; DEN or POT disk file : 0.049 Mbytes.
================================================================================
DATASET 4 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 48 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 4 xclevel = 2
- mband = 10 mffmem = 1 mkmem = 1
mpw = 362 nfft = 12288 nkpt = 1
================================================================================
P This job should need less than 4.775 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.057 Mbytes ; DEN or POT disk file : 0.096 Mbytes.
================================================================================
DATASET 5 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 48 mpssoang = 3 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 0 ntypat = 1
occopt = 4 xclevel = 2
- mband = 10 mffmem = 1 mkmem = 1
mpw = 362 nfft = 12288 nkpt = 1
================================================================================
P This job should need less than 4.775 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.057 Mbytes ; DEN or POT disk file : 0.096 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 --------
acell1 1.1000000000E+01 1.1000000000E+01 1.6000000000E+01 Bohr
acell2 1.1000000000E+01 1.1000000000E+01 1.6000000000E+01 Bohr
acell3 1.1000000000E+01 1.1000000000E+01 1.6000000000E+01 Bohr
acell4 1.1000000000E+01 1.1000000000E+01 3.2000000000E+01 Bohr
acell5 1.1000000000E+01 1.1000000000E+01 3.2000000000E+01 Bohr
amu 1.00000000E+00
asr 0
chneut 0
diemac 1.00000000E+00
diemix1 3.33333333E-01
diemix2 3.33333333E-01
diemix3 3.50000000E-01
diemix4 3.33333333E-01
diemix5 3.33333333E-01
ecut 2.50000000E+00 Hartree
- fftalg 512
getden1 0
getden2 1
getden3 0
getden4 0
getden5 0
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 0
getwfk5 4
getwfq1 0
getwfq2 0
getwfq3 2
getwfq4 0
getwfq5 0
iscf1 7
iscf2 -2
iscf3 7
iscf4 7
iscf5 7
istwfk1 2 4
istwfk2 4 0
istwfk3 1 1
istwfk4 2
istwfk5 2
ixc 11
jdtset 1 2 3 4 5
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptopt 0
P mkmem1 2
P mkmem2 2
P mkmem3 2
P mkmem4 1
P mkmem5 1
P mkqmem1 2
P mkqmem2 2
P mkqmem3 2
P mkqmem4 1
P mkqmem5 1
P mk1mem1 2
P mk1mem2 2
P mk1mem3 2
P mk1mem4 1
P mk1mem5 1
natom1 2
natom2 2
natom3 2
natom4 4
natom5 4
nband1 5
nband2 5
nband3 5
nband4 10
nband5 10
ndtset 5
ngfft1 16 16 24
ngfft2 16 16 24
ngfft3 16 16 24
ngfft4 16 16 48
ngfft5 16 16 48
nkpt1 2
nkpt2 2
nkpt3 2
nkpt4 1
nkpt5 1
nqpt1 0
nqpt2 1
nqpt3 1
nqpt4 0
nqpt5 0
nstep1 40
nstep2 40
nstep3 10
nstep4 40
nstep5 40
nsym 1
ntypat 1
occ1 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 0.000000 0.000000
occ3 2.000000 2.000000 2.000000 0.000000 0.000000
2.000000 2.000000 2.000000 0.000000 0.000000
occ4 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000
occ5 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000
occopt 4
optdriver1 0
optdriver2 0
optdriver3 1
optdriver4 0
optdriver5 0
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 0
prtpot5 0
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 5.00000000E-01
qpt3 0.00000000E+00 0.00000000E+00 5.00000000E-01
qpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
rfatpol 2 2
rfdir 1 0 0
rfphon1 0
rfphon2 0
rfphon3 1
rfphon4 0
rfphon5 0
spgroup 1
toldfe1 0.00000000E+00 Hartree
toldfe2 0.00000000E+00 Hartree
toldfe3 1.00000000E-10 Hartree
toldfe4 0.00000000E+00 Hartree
toldfe5 0.00000000E+00 Hartree
tolvrs1 1.00000000E-20
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 1.00000000E-20
tolvrs5 1.00000000E-20
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-26
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tsmear 8.00000000E-02 Hartree
typat1 1 1
typat2 1 1
typat3 1 1
typat4 1 1 1 1
typat5 1 1 1 1
wtk1 0.50000 0.50000
wtk2 1.00000 1.00000
wtk3 0.50000 0.50000
wtk4 1.00000
wtk5 1.00000
xangst1 0.0000000000E+00 0.0000000000E+00 -1.5240303607E+00
0.0000000000E+00 0.0000000000E+00 1.5240303607E+00
xangst2 0.0000000000E+00 0.0000000000E+00 -1.5240303607E+00
0.0000000000E+00 0.0000000000E+00 1.5240303607E+00
xangst3 0.0000000000E+00 0.0000000000E+00 -1.5240303607E+00
0.0000000000E+00 0.0000000000E+00 1.5240303607E+00
xangst4 0.0000000000E+00 0.0000000000E+00 -1.5240303607E+00
0.0000000000E+00 0.0000000000E+00 1.5240303607E+00
0.0000000000E+00 0.0000000000E+00 6.9428049767E+00
0.0000000000E+00 0.0000000000E+00 9.9908656982E+00
xangst5 0.0000000000E+00 0.0000000000E+00 -1.5240303607E+00
5.8209492945E-04 0.0000000000E+00 1.5240303607E+00
0.0000000000E+00 0.0000000000E+00 6.9428049767E+00
-5.8209492945E-04 0.0000000000E+00 9.9908656982E+00
xcart1 0.0000000000E+00 0.0000000000E+00 -2.8800000000E+00
0.0000000000E+00 0.0000000000E+00 2.8800000000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 -2.8800000000E+00
0.0000000000E+00 0.0000000000E+00 2.8800000000E+00
xcart3 0.0000000000E+00 0.0000000000E+00 -2.8800000000E+00
0.0000000000E+00 0.0000000000E+00 2.8800000000E+00
xcart4 0.0000000000E+00 0.0000000000E+00 -2.8800000000E+00
0.0000000000E+00 0.0000000000E+00 2.8800000000E+00
0.0000000000E+00 0.0000000000E+00 1.3120000000E+01
0.0000000000E+00 0.0000000000E+00 1.8880000000E+01
xcart5 0.0000000000E+00 0.0000000000E+00 -2.8800000000E+00
1.1000000000E-03 0.0000000000E+00 2.8800000000E+00
0.0000000000E+00 0.0000000000E+00 1.3120000000E+01
-1.1000000000E-03 0.0000000000E+00 1.8880000000E+01
xred1 0.0000000000E+00 0.0000000000E+00 -1.8000000000E-01
0.0000000000E+00 0.0000000000E+00 1.8000000000E-01
xred2 0.0000000000E+00 0.0000000000E+00 -1.8000000000E-01
0.0000000000E+00 0.0000000000E+00 1.8000000000E-01
xred3 0.0000000000E+00 0.0000000000E+00 -1.8000000000E-01
0.0000000000E+00 0.0000000000E+00 1.8000000000E-01
xred4 0.0000000000E+00 0.0000000000E+00 -9.0000000000E-02
0.0000000000E+00 0.0000000000E+00 9.0000000000E-02
0.0000000000E+00 0.0000000000E+00 4.1000000000E-01
0.0000000000E+00 0.0000000000E+00 5.9000000000E-01
xred5 0.0000000000E+00 0.0000000000E+00 -9.0000000000E-02
1.0000000000E-04 0.0000000000E+00 9.0000000000E-02
0.0000000000E+00 0.0000000000E+00 4.1000000000E-01
-1.0000000000E-04 0.0000000000E+00 5.9000000000E-01
znucl 13.00000
================================================================================
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: 2, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 182, }
cutoff_energies: {ecut: 2.5, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 8.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 11.0000000 0.0000000 0.0000000 G(1)= 0.0909091 0.0000000 0.0000000
R(2)= 0.0000000 11.0000000 0.0000000 G(2)= 0.0000000 0.0909091 0.0000000
R(3)= 0.0000000 0.0000000 16.0000000 G(3)= 0.0000000 0.0000000 0.0625000
Unit cell volume ucvol= 1.9360000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 24
ecut(hartree)= 2.500 => boxcut(ratio)= 2.04358
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/13al.981214.fhi
- Aluminum, fhi98PP : Hamann-type, LDA CA PerdewWang, l=2 local
- 13.00000 3.00000 981214 znucl, zion, pspdat
6 7 2 2 493 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
No XC core correction.
1.024700 amesh (Hamman grid)
pspatm : epsatm= 1.36305739
--- l ekb(1:nproj) -->
0 1.768744
1 0.900554
pspatm: atomic psp has been read and splines computed
1.63566886E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 361.500 361.491
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -3.9771737087034 -3.977E+00 5.042E-04 9.323E-01
ETOT 2 -3.9784982996279 -1.325E-03 3.964E-08 4.289E-01
ETOT 3 -3.9788193981500 -3.211E-04 8.532E-06 2.910E-02
ETOT 4 -3.9788329368670 -1.354E-05 7.420E-08 5.404E-03
ETOT 5 -3.9788395109182 -6.574E-06 7.664E-08 1.793E-03
ETOT 6 -3.9788415976341 -2.087E-06 2.481E-08 2.797E-04
ETOT 7 -3.9788417487909 -1.512E-07 2.429E-09 3.044E-05
ETOT 8 -3.9788417618849 -1.309E-08 1.621E-10 1.893E-06
ETOT 9 -3.9788417654309 -3.546E-09 8.918E-11 3.750E-07
ETOT 10 -3.9788417661879 -7.569E-10 1.443E-11 3.019E-08
ETOT 11 -3.9788417662336 -4.572E-11 1.880E-12 9.408E-09
ETOT 12 -3.9788417662525 -1.890E-11 4.125E-13 8.239E-10
ETOT 13 -3.9788417662542 -1.690E-12 2.003E-14 2.570E-11
ETOT 14 -3.9788417662542 -4.796E-14 5.138E-16 5.965E-12
ETOT 15 -3.9788417662542 1.243E-14 3.483E-17 1.598E-12
ETOT 16 -3.9788417662542 -1.865E-14 3.410E-18 1.821E-13
ETOT 17 -3.9788417662542 7.550E-15 6.707E-19 1.686E-14
ETOT 18 -3.9788417662542 -8.882E-15 1.447E-19 2.074E-15
ETOT 19 -3.9788417662542 7.994E-15 8.387E-20 1.688E-16
ETOT 20 -3.9788417662542 -5.773E-15 4.708E-21 1.726E-17
ETOT 21 -3.9788417662542 -7.994E-15 3.324E-23 7.677E-18
ETOT 22 -3.9788417662542 5.773E-15 3.962E-23 5.050E-19
ETOT 23 -3.9788417662542 -1.865E-14 9.308E-24 7.098E-20
ETOT 24 -3.9788417662542 3.153E-14 1.005E-24 1.216E-20
ETOT 25 -3.9788417662542 -6.217E-15 3.155E-25 4.834E-22
At SCF step 25 vres2 = 4.83E-22 < tolvrs= 1.00E-20 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.40846259E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.40846259E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.35023950E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 11.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 11.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 11.00000, 11.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.9360000E+03
convergence: {deltae: -6.217E-15, res2: 4.834E-22, residm: 3.155E-25, diffor: null, }
etotal : -3.97884177E+00
entropy : 0.00000000E+00
fermie : -7.52845093E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.40846259E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.40846259E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.35023950E-05, ]
pressure_GPa: -1.7817E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -1.8000E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 1.8000E-01, Al]
cartesian_forces: # hartree/bohr
- [ 3.60815898E-15, 5.84583681E-16, 1.07783324E-02, ]
- [ -3.60815898E-15, -5.84583681E-16, -1.07783324E-02, ]
force_length_stats: {min: 1.07783324E-02, max: 1.07783324E-02, mean: 1.07783324E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.75349375
2 2.00000 0.75349375
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 19.011E-26; max= 31.546E-26
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 -0.180000000000
0.000000000000 0.000000000000 0.180000000000
rms dE/dt= 9.9566E-02; max dE/dt= 1.7245E-01; dE/dt below (all hartree)
1 -0.000000000000 0.000000000000 -0.172453317928
2 0.000000000000 0.000000000000 0.172453317928
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -1.52403036073920
2 0.00000000000000 0.00000000000000 1.52403036073920
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.01077833237050
2 -0.00000000000000 -0.00000000000000 -0.01077833237050
frms,max,avg= 6.2228731E-03 1.0778332E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000019 0.00000000000003 0.55424408826279
2 -0.00000000000019 -0.00000000000003 -0.55424408826279
frms,max,avg= 3.1999297E-01 5.5424409E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 11.000000000000 11.000000000000 16.000000000000 bohr
= 5.820949294490 5.820949294490 8.466835337440 angstroms
prteigrs : about to open file t76o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.07528 Average Vxc (hartree)= -0.12699
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 5, wtk= 0.50000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.25895 -0.19149 -0.08958 -0.05645 -0.05645
occupation numbers for kpt# 1
2.01329 2.12146 1.15301 0.47986 0.47986
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.15784490333003E+00
hartree : 9.88072733037218E-01
xc : -1.23823271670335E+00
Ewald energy : -2.26231457505637E+00
psp_core : 8.44870280674618E-03
local_psp : -3.67102451672868E+00
non_local_psp : 1.07742163351350E+00
internal : -3.93978383580092E+00
'-kT*entropy' : -3.90579304533075E-02
total_energy : -3.97884176625422E+00
total_energy_eV : -1.08269790619744E+02
band_energy : -1.06024344243686E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.40846259E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.40846259E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.35023950E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.7817E+00 GPa]
- sigma(1 1)= 1.59122436E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.59122436E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.16251476E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 2, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 359, }
cutoff_energies: {ecut: 2.5, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 8.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 11.0000000 0.0000000 0.0000000 G(1)= 0.0909091 0.0000000 0.0000000
R(2)= 0.0000000 11.0000000 0.0000000 G(2)= 0.0000000 0.0909091 0.0000000
R(3)= 0.0000000 0.0000000 16.0000000 G(3)= 0.0000000 0.0000000 0.0625000
Unit cell volume ucvol= 1.9360000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 24
ecut(hartree)= 2.500 => boxcut(ratio)= 2.04358
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t76o_DS1_WFK
================================================================================
prteigrs : about to open file t76o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.50000), residuals and eigenvalues=
5.72E-29 9.71E-29 4.03E-27 3.04E-27 7.02E-28
-2.5729E-01 -1.9782E-01 -6.9675E-02 -5.4776E-02 -5.4776E-02
Non-SCF case, kpt 2 ( 0.00000 0.00000 1.00000), residuals and eigenvalues=
8.27E-29 6.62E-29 1.80E-27 2.68E-27 2.63E-27
-2.5895E-01 -1.9149E-01 -8.9578E-02 -5.6453E-02 -5.6453E-02
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 11.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 11.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 16.0000000, ]
lattice_lengths: [ 11.00000, 11.00000, 16.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.9360000E+03
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 4.029E-27, diffor: 0.000E+00, }
etotal : -3.97884177E+00
entropy : 0.00000000E+00
fermie : -7.52845093E-02
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, -1.8000E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 1.8000E-01, Al]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.75349375
2 2.00000 0.75349375
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.183E-28; max= 40.285E-28
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 -0.180000000000
0.000000000000 0.000000000000 0.180000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -1.52403036073920
2 0.00000000000000 0.00000000000000 1.52403036073920
length scales= 11.000000000000 11.000000000000 16.000000000000 bohr
= 5.820949294490 5.820949294490 8.466835337440 angstroms
prteigrs : about to open file t76o_DS2_EIG
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord)
-0.25729 -0.19782 -0.06967 -0.05478 -0.05478
kpt# 2, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 1.0000 (reduced coord)
-0.25895 -0.19149 -0.08958 -0.05645 -0.05645
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 2, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 364, }
cutoff_energies: {ecut: 2.5, pawecutdg: -1.0, }
electrons: {nelect: 6.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 8.00000000E-02, }
meta: {optdriver: 1, rfphon: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getwfq/=0, take file _WFQ from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 11.0000000 0.0000000 0.0000000 G(1)= 0.0909091 0.0000000 0.0000000
R(2)= 0.0000000 11.0000000 0.0000000 G(2)= 0.0000000 0.0909091 0.0000000
R(3)= 0.0000000 0.0000000 16.0000000 G(3)= 0.0000000 0.0000000 0.0625000
Unit cell volume ucvol= 1.9360000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
getcut: wavevector= 0.0000 0.0000 0.5000 ngfft= 16 16 24
ecut(hartree)= 2.500 => boxcut(ratio)= 2.01963
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 2
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.500000
Perturbation : displacement of atom 2 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 6.000000E+00 and 6.000000E+00.
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-10, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 18.150859687059 -1.723E+01 4.250E-02 1.846E+03
ETOT 2 2.1012491022695 -1.605E+01 2.896E-03 2.055E+02
ETOT 3 0.42614491223274 -1.675E+00 1.130E-03 1.339E+01
ETOT 4 0.41266199110531 -1.348E-02 2.244E-05 1.178E+00
ETOT 5 0.41070548205341 -1.957E-03 5.828E-07 3.086E-02
ETOT 6 0.41051292035114 -1.926E-04 2.635E-07 3.325E-03
ETOT 7 0.41050725262478 -5.668E-06 7.156E-09 4.051E-05
ETOT 8 0.41050688920395 -3.634E-07 3.954E-10 5.579E-06
ETOT 9 0.41050685950047 -2.970E-08 7.822E-12 1.395E-07
ETOT 10 0.41050685914957 -3.509E-10 3.320E-13 6.434E-08
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
maximum energy difference= 3.509E-10 exceeds toldfe= 1.000E-10
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 91.823E-15; max= 33.197E-14
Thirteen components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 3.36671095E+01 eigvalue= 7.20110810E+00 local= -2.38748860E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
loc psp = -7.20618805E+01 Hartree= 1.65028354E+01 xc= -8.52076537E+00
note that "loc psp" includes a xc core correction that could be resolved
7,8,9: eventually, occupation + non-local contributions
edocc= 3.23678069E+00 enl0= 6.75542708E+00 enl1= 2.12664341E+00
1-9 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -3.49676276E+01
10,11,12 Non-relaxation contributions : frozen-wavefunctions and Ewald
fr.local= 3.95664144E+01 fr.nonlo= -2.62973570E-01 Ewald= -3.92530630E+00
13,14 Frozen wf xc core corrections (1) and (2)
frxc 1 = 0.00000000E+00 frxc 2 = 0.00000000E+00
Resulting in :
2DEtotal= 0.4105068591E+00 Ha. Also 2DEtotal= 0.111704597215E+02 eV
(2DErelax= -3.4967627639E+01 Ha. 2DEnonrelax= 3.5378134498E+01 Ha)
( non-var. 2DEtotal : 4.1051595982E-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 2 -0.4091412957 -0.0000000000
2 1 1 2 0.0000000051 -0.0000000000
3 1 1 2 -0.0000190008 0.0000000245
1 2 1 1 -0.4091412957 0.0000000000
1 2 2 1 0.0000000051 0.0000000000
1 2 3 1 -0.0000190008 -0.0000000245
1 2 1 2 0.4105159598 0.0000000000
1 2 2 2 -0.0000000130 0.0000000000
1 2 3 2 0.0000189989 0.0000000245
2 2 1 2 -0.0000000130 -0.0000000000
3 2 1 2 0.0000189989 -0.0000000245
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 2 -0.0033813330 -0.0000000000
2 1 1 2 0.0000000000 -0.0000000000
3 1 1 2 -0.0000001080 0.0000000001
1 2 1 1 -0.0033813330 0.0000000000
1 2 2 1 0.0000000000 0.0000000000
1 2 3 1 -0.0000001080 -0.0000000001
1 2 1 2 0.0033926939 0.0000000000
1 2 2 2 -0.0000000001 0.0000000000
1 2 3 2 0.0000001079 0.0000000001
2 2 1 2 -0.0000000001 -0.0000000000
3 2 1 2 0.0000001079 -0.0000000001
Phonon wavevector (reduced coordinates) : 0.00000 0.00000 0.50000
Phonon energies in Hartree :
0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
1.364245E-03
Phonon frequencies in cm-1 :
- 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00 0.000000E+00
- 2.994171E+02
chkph3 : WARNING -
Dynamical matrix incomplete, phonon frequencies may be wrong, see the log file for more explanations.
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 4, nkpt: 1, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 362, }
cutoff_energies: {ecut: 2.5, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 8.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 11.0000000 0.0000000 0.0000000 G(1)= 0.0909091 0.0000000 0.0000000
R(2)= 0.0000000 11.0000000 0.0000000 G(2)= 0.0000000 0.0909091 0.0000000
R(3)= 0.0000000 0.0000000 32.0000000 G(3)= 0.0000000 0.0000000 0.0312500
Unit cell volume ucvol= 3.8720000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 48
ecut(hartree)= 2.500 => boxcut(ratio)= 2.04358
6.54267545E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 723.000 723.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.9525829817554 -7.953E+00 7.092E-04 2.388E+00
ETOT 2 -7.9549468783906 -2.364E-03 8.976E-08 4.523E+00
ETOT 3 -7.9571036245080 -2.157E-03 5.802E-06 8.280E-01
ETOT 4 -7.9562312759027 8.723E-04 5.335E-06 2.724E+00
ETOT 5 -7.9573945123326 -1.163E-03 3.453E-06 5.081E-01
ETOT 6 -7.9576702094448 -2.757E-04 5.819E-07 1.042E-02
ETOT 7 -7.9576810219296 -1.081E-05 6.843E-08 2.714E-03
ETOT 8 -7.9576831123990 -2.090E-06 1.047E-08 6.056E-04
ETOT 9 -7.9576834812344 -3.688E-07 1.569E-09 1.021E-04
ETOT 10 -7.9576835217612 -4.053E-08 1.860E-10 7.327E-06
ETOT 11 -7.9576835320203 -1.026E-08 4.901E-11 2.425E-07
ETOT 12 -7.9576835324855 -4.652E-10 3.720E-12 1.780E-08
ETOT 13 -7.9576835325054 -1.987E-11 2.064E-13 4.099E-09
ETOT 14 -7.9576835325074 -1.980E-12 3.113E-14 1.936E-09
ETOT 15 -7.9576835325079 -5.462E-13 6.094E-15 7.006E-10
ETOT 16 -7.9576835325082 -2.940E-13 1.957E-15 6.376E-11
ETOT 17 -7.9576835325083 -1.155E-13 1.652E-16 3.207E-12
ETOT 18 -7.9576835325084 -1.332E-14 8.334E-18 1.277E-12
ETOT 19 -7.9576835325084 -5.418E-14 6.930E-18 6.420E-13
ETOT 20 -7.9576835325084 4.441E-14 9.127E-19 3.035E-14
ETOT 21 -7.9576835325083 3.020E-14 2.895E-20 6.539E-15
ETOT 22 -7.9576835325084 -2.309E-14 7.332E-21 1.331E-15
ETOT 23 -7.9576835325083 1.865E-14 4.427E-21 3.320E-16
ETOT 24 -7.9576835325083 -2.665E-15 1.276E-21 1.680E-16
ETOT 25 -7.9576835325084 -3.908E-14 3.642E-22 7.771E-17
ETOT 26 -7.9576835325084 2.487E-14 1.101E-22 1.132E-17
ETOT 27 -7.9576835325084 -1.954E-14 2.177E-23 1.284E-18
ETOT 28 -7.9576835325084 -7.105E-15 7.045E-24 5.340E-19
ETOT 29 -7.9576835325084 -3.020E-14 1.160E-24 5.547E-21
At SCF step 29 vres2 = 5.55E-21 < tolvrs= 1.00E-20 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.40846259E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.40846259E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.35023950E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 11.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 11.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 32.0000000, ]
lattice_lengths: [ 11.00000, 11.00000, 32.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.8720000E+03
convergence: {deltae: -3.020E-14, res2: 5.547E-21, residm: 1.160E-24, diffor: null, }
etotal : -7.95768353E+00
entropy : 0.00000000E+00
fermie : -7.52845093E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.40846259E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.40846259E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.35023950E-05, ]
pressure_GPa: -1.7817E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -9.0000E-02, Al]
- [ 0.0000E+00, 0.0000E+00, 9.0000E-02, Al]
- [ 0.0000E+00, 0.0000E+00, 4.1000E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 5.9000E-01, Al]
cartesian_forces: # hartree/bohr
- [ 1.34160321E-14, 2.16939776E-15, 1.07783324E-02, ]
- [ 1.80310621E-14, 9.18121592E-15, -1.07783324E-02, ]
- [ -1.99086221E-14, -5.86339346E-16, 1.07783324E-02, ]
- [ -1.15384722E-14, -1.07642743E-14, -1.07783324E-02, ]
force_length_stats: {min: 1.07783324E-02, max: 1.07783324E-02, mean: 1.07783324E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.75349375
2 2.00000 0.75349375
3 2.00000 0.75349375
4 2.00000 0.75349375
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 59.976E-26; max= 11.597E-25
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 -0.090000000000
0.000000000000 0.000000000000 0.090000000000
0.000000000000 0.000000000000 0.410000000000
0.000000000000 0.000000000000 0.590000000000
rms dE/dt= 1.9913E-01; max dE/dt= 3.4491E-01; dE/dt below (all hartree)
1 -0.000000000000 0.000000000000 -0.344906635859
2 -0.000000000000 -0.000000000000 0.344906635859
3 0.000000000000 0.000000000000 -0.344906635857
4 0.000000000000 0.000000000000 0.344906635857
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -1.52403036073920
2 0.00000000000000 0.00000000000000 1.52403036073920
3 0.00000000000000 0.00000000000000 6.94280497670080
4 0.00000000000000 0.00000000000000 9.99086569817920
cartesian forces (hartree/bohr) at end:
1 0.00000000000001 0.00000000000000 0.01077833237059
2 0.00000000000002 0.00000000000001 -0.01077833237059
3 -0.00000000000002 -0.00000000000000 0.01077833237053
4 -0.00000000000001 -0.00000000000001 -0.01077833237053
frms,max,avg= 6.2228731E-03 1.0778332E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000069 0.00000000000011 0.55424408826707
2 0.00000000000093 0.00000000000047 -0.55424408826740
3 -0.00000000000102 -0.00000000000003 0.55424408826442
4 -0.00000000000059 -0.00000000000055 -0.55424408826409
frms,max,avg= 3.1999297E-01 5.5424409E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 11.000000000000 11.000000000000 32.000000000000 bohr
= 5.820949294490 5.820949294490 16.933670674880 angstroms
prteigrs : about to open file t76o_DS4_EIG
Fermi (or HOMO) energy (hartree) = -0.07528 Average Vxc (hartree)= -0.12699
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.25895 -0.25729 -0.19782 -0.19149 -0.08958 -0.06967 -0.05645 -0.05645
-0.05478 -0.05478
occupation numbers for kpt# 1
2.01329 2.01436 2.10861 2.12146 1.15301 0.72504 0.47986 0.47986
0.45224 0.45224
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 2.31568980666351E+00
hartree : 1.97614546607776E+00
xc : -2.47646543340833E+00
Ewald energy : -4.52462915011266E+00
psp_core : 1.68974056134924E-02
local_psp : -7.34204903346764E+00
non_local_psp : 2.15484326703223E+00
internal : -7.87956767160163E+00
'-kT*entropy' : -7.81158609067839E-02
total_energy : -7.95768353250841E+00
total_energy_eV : -2.16539581239487E+02
band_energy : -2.12048688488118E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.40846259E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.40846259E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.35023950E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.7817E+00 GPa]
- sigma(1 1)= 1.59122436E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.59122436E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.16251476E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 4, nkpt: 1, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 362, }
cutoff_energies: {ecut: 2.5, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 8.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 4.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 11.0000000 0.0000000 0.0000000 G(1)= 0.0909091 0.0000000 0.0000000
R(2)= 0.0000000 11.0000000 0.0000000 G(2)= 0.0000000 0.0909091 0.0000000
R(3)= 0.0000000 0.0000000 32.0000000 G(3)= 0.0000000 0.0000000 0.0312500
Unit cell volume ucvol= 3.8720000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 48
ecut(hartree)= 2.500 => boxcut(ratio)= 2.04358
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t76o_DS4_WFK
_setup2: Arith. and geom. avg. npw (full set) are 723.000 723.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 40, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -7.9576833475043 -7.958E+00 1.163E-12 3.595E-05
ETOT 2 -7.9576835082471 -1.607E-07 5.895E-14 4.522E-06
ETOT 3 -7.9576835282298 -1.998E-08 2.012E-10 2.421E-07
ETOT 4 -7.9576835283723 -1.425E-10 1.382E-12 1.607E-08
ETOT 5 -7.9576835284030 -3.069E-11 2.666E-13 2.107E-10
ETOT 6 -7.9576835284033 -2.514E-13 2.856E-15 8.066E-11
ETOT 7 -7.9576835284031 1.688E-13 4.406E-16 3.423E-10
ETOT 8 -7.9576835284033 -1.386E-13 3.501E-16 8.400E-13
ETOT 9 -7.9576835284033 -2.309E-14 4.501E-18 1.075E-13
ETOT 10 -7.9576835284033 -6.395E-14 3.963E-18 8.809E-15
ETOT 11 -7.9576835284034 -1.954E-14 6.042E-20 5.192E-15
ETOT 12 -7.9576835284033 8.971E-14 1.054E-20 8.420E-16
ETOT 13 -7.9576835284033 -1.332E-14 7.973E-21 1.107E-16
ETOT 14 -7.9576835284034 -6.040E-14 2.021E-21 2.719E-18
ETOT 15 -7.9576835284033 2.398E-14 1.484E-23 8.457E-19
ETOT 16 -7.9576835284033 3.286E-14 5.309E-24 1.205E-19
ETOT 17 -7.9576835284033 -1.332E-14 3.984E-25 4.780E-20
ETOT 18 -7.9576835284033 -4.086E-14 1.062E-25 1.685E-20
ETOT 19 -7.9576835284033 9.770E-15 2.104E-26 1.448E-21
At SCF step 19 vres2 = 1.45E-21 < tolvrs= 1.00E-20 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.40846268E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.40846260E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.35023956E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 11.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 11.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 32.0000000, ]
lattice_lengths: [ 11.00000, 11.00000, 32.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 3.8720000E+03
convergence: {deltae: 9.770E-15, res2: 1.448E-21, residm: 2.104E-26, diffor: null, }
etotal : -7.95768353E+00
entropy : 0.00000000E+00
fermie : -7.52845078E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.40846268E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.40846260E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.35023956E-05, ]
pressure_GPa: -1.7817E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -9.0000E-02, Al]
- [ 1.0000E-04, 0.0000E+00, 9.0000E-02, Al]
- [ 0.0000E+00, 0.0000E+00, 4.1000E-01, Al]
- [ -1.0000E-04, 0.0000E+00, 5.9000E-01, Al]
cartesian_forces: # hartree/bohr
- [ 3.71946807E-06, -3.57811058E-17, 1.07783326E-02, ]
- [ -3.73188188E-06, -4.89846152E-17, -1.07783326E-02, ]
- [ -3.71946807E-06, -2.99266693E-17, 1.07783326E-02, ]
- [ 3.73188188E-06, 1.14692390E-16, -1.07783326E-02, ]
force_length_stats: {min: 1.07783332E-02, max: 1.07783333E-02, mean: 1.07783332E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.75349375
2 2.00000 0.75349364
3 2.00000 0.75349375
4 2.00000 0.75349364
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.703E-27; max= 21.038E-27
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 -0.090000000000
0.000100000000 0.000000000000 0.090000000000
0.000000000000 0.000000000000 0.410000000000
-0.000100000000 0.000000000000 0.590000000000
rms dE/dt= 1.9913E-01; max dE/dt= 3.4491E-01; dE/dt below (all hartree)
1 -0.000040914149 0.000000000000 -0.344906643425
2 0.000041050701 0.000000000000 0.344906643242
3 0.000040914149 0.000000000000 -0.344906643424
4 -0.000041050701 0.000000000000 0.344906643241
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -1.52403036073920
2 0.00058209492945 0.00000000000000 1.52403036073920
3 0.00000000000000 0.00000000000000 6.94280497670080
4 -0.00058209492945 0.00000000000000 9.99086569817920
cartesian forces (hartree/bohr) at end:
1 0.00000371946807 -0.00000000000000 0.01077833260417
2 -0.00000373188188 -0.00000000000000 -0.01077833260417
3 -0.00000371946807 -0.00000000000000 0.01077833260415
4 0.00000373188188 0.00000000000000 -0.01077833260415
frms,max,avg= 6.2228736E-03 1.0778333E-02 0.000E+00 0.000E+00 2.858E-12 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00019126272218 -0.00000000000000 0.55424410027865
2 -0.00019190106586 -0.00000000000000 -0.55424410027853
3 -0.00019126272219 -0.00000000000000 0.55424410027740
4 0.00019190106587 0.00000000000001 -0.55424410027752
frms,max,avg= 3.1999300E-01 5.5424410E-01 0.000E+00 0.000E+00 1.469E-10 e/A
length scales= 11.000000000000 11.000000000000 32.000000000000 bohr
= 5.820949294490 5.820949294490 16.933670674880 angstroms
prteigrs : about to open file t76o_DS5_EIG
Fermi (or HOMO) energy (hartree) = -0.07528 Average Vxc (hartree)= -0.12699
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.25895 -0.25729 -0.19782 -0.19149 -0.08958 -0.06967 -0.05645 -0.05645
-0.05478 -0.05478
occupation numbers for kpt# 1
2.01329 2.01436 2.10861 2.12146 1.15301 0.72504 0.47986 0.47986
0.45224 0.45224
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 2.31568979838440E+00
hartree : 1.97614543074145E+00
xc : -2.47646542740075E+00
Ewald energy : -4.52462918936574E+00
psp_core : 1.68974056134924E-02
local_psp : -7.34204895198190E+00
non_local_psp : 2.15484326717789E+00
internal : -7.87956766683116E+00
'-kT*entropy' : -7.81158615721830E-02
total_energy : -7.95768352840334E+00
total_energy_eV : -2.16539581127782E+02
band_energy : -2.12048687420251E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.40846268E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.40846260E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.35023956E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.7817E+00 GPa]
- sigma(1 1)= 1.59122439E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.59122437E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.16251478E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell1 1.1000000000E+01 1.1000000000E+01 1.6000000000E+01 Bohr
acell2 1.1000000000E+01 1.1000000000E+01 1.6000000000E+01 Bohr
acell3 1.1000000000E+01 1.1000000000E+01 1.6000000000E+01 Bohr
acell4 1.1000000000E+01 1.1000000000E+01 3.2000000000E+01 Bohr
acell5 1.1000000000E+01 1.1000000000E+01 3.2000000000E+01 Bohr
amu 1.00000000E+00
asr 0
chneut 0
diemac 1.00000000E+00
diemix1 3.33333333E-01
diemix2 3.33333333E-01
diemix3 3.50000000E-01
diemix4 3.33333333E-01
diemix5 3.33333333E-01
ecut 2.50000000E+00 Hartree
etotal1 -3.9788417663E+00
etotal3 4.1050685915E-01
etotal4 -7.9576835325E+00
etotal5 -7.9576835284E+00
fcart1 3.6081589819E-15 5.8458368148E-16 1.0778332371E-02
-3.6081589819E-15 -5.8458368148E-16 -1.0778332371E-02
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 1.3416032135E-14 2.1693977626E-15 1.0778332371E-02
1.8031062126E-14 9.1812159191E-15 -1.0778332371E-02
-1.9908622102E-14 -5.8633934627E-16 1.0778332371E-02
-1.1538472160E-14 -1.0764274335E-14 -1.0778332371E-02
fcart5 3.7194680709E-06 -3.5781105827E-17 1.0778332604E-02
-3.7318818800E-06 -4.8984615175E-17 -1.0778332604E-02
-3.7194680710E-06 -2.9926669289E-17 1.0778332604E-02
3.7318818801E-06 1.1469239029E-16 -1.0778332604E-02
- fftalg 512
getden1 0
getden2 1
getden3 0
getden4 0
getden5 0
getwfk1 0
getwfk2 1
getwfk3 1
getwfk4 0
getwfk5 4
getwfq1 0
getwfq2 0
getwfq3 2
getwfq4 0
getwfq5 0
iscf1 7
iscf2 -2
iscf3 7
iscf4 7
iscf5 7
istwfk1 2 4
istwfk2 4 0
istwfk3 1 1
istwfk4 2
istwfk5 2
ixc 11
jdtset 1 2 3 4 5
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
kpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
kpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-01
kpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
kpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptopt 0
P mkmem1 2
P mkmem2 2
P mkmem3 2
P mkmem4 1
P mkmem5 1
P mkqmem1 2
P mkqmem2 2
P mkqmem3 2
P mkqmem4 1
P mkqmem5 1
P mk1mem1 2
P mk1mem2 2
P mk1mem3 2
P mk1mem4 1
P mk1mem5 1
natom1 2
natom2 2
natom3 2
natom4 4
natom5 4
nband1 5
nband2 5
nband3 5
nband4 10
nband5 10
ndtset 5
ngfft1 16 16 24
ngfft2 16 16 24
ngfft3 16 16 24
ngfft4 16 16 48
ngfft5 16 16 48
nkpt1 2
nkpt2 2
nkpt3 2
nkpt4 1
nkpt5 1
nqpt1 0
nqpt2 1
nqpt3 1
nqpt4 0
nqpt5 0
nstep1 40
nstep2 40
nstep3 10
nstep4 40
nstep5 40
nsym 1
ntypat 1
occ1 2.013286 2.121463 1.153013 0.479865 0.479865
2.014362 2.108614 0.725043 0.452244 0.452244
occ3 2.013286 2.121463 1.153013 0.479865 0.479865
2.014362 2.108614 0.725043 0.452244 0.452244
occ4 2.013286 2.014362 2.108614 2.121463 1.153013 0.725043
0.479865 0.479865 0.452244 0.452244
occ5 2.013286 2.014362 2.108614 2.121463 1.153013 0.725043
0.479865 0.479865 0.452244 0.452244
occopt 4
optdriver1 0
optdriver2 0
optdriver3 1
optdriver4 0
optdriver5 0
prtpot1 0
prtpot2 0
prtpot3 1
prtpot4 0
prtpot5 0
qpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt2 0.00000000E+00 0.00000000E+00 5.00000000E-01
qpt3 0.00000000E+00 0.00000000E+00 5.00000000E-01
qpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00
qpt5 0.00000000E+00 0.00000000E+00 0.00000000E+00
rfatpol 2 2
rfdir 1 0 0
rfphon1 0
rfphon2 0
rfphon3 1
rfphon4 0
rfphon5 0
spgroup 1
strten1 5.4084625885E-05 5.4084625881E-05 7.3502395038E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 5.4084625884E-05 5.4084625880E-05 7.3502395037E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 5.4084626776E-05 5.4084626022E-05 7.3502395635E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
toldfe1 0.00000000E+00 Hartree
toldfe2 0.00000000E+00 Hartree
toldfe3 1.00000000E-10 Hartree
toldfe4 0.00000000E+00 Hartree
toldfe5 0.00000000E+00 Hartree
tolvrs1 1.00000000E-20
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolvrs4 1.00000000E-20
tolvrs5 1.00000000E-20
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-26
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tsmear 8.00000000E-02 Hartree
typat1 1 1
typat2 1 1
typat3 1 1
typat4 1 1 1 1
typat5 1 1 1 1
wtk1 0.50000 0.50000
wtk2 1.00000 1.00000
wtk3 0.50000 0.50000
wtk4 1.00000
wtk5 1.00000
xangst1 0.0000000000E+00 0.0000000000E+00 -1.5240303607E+00
0.0000000000E+00 0.0000000000E+00 1.5240303607E+00
xangst2 0.0000000000E+00 0.0000000000E+00 -1.5240303607E+00
0.0000000000E+00 0.0000000000E+00 1.5240303607E+00
xangst3 0.0000000000E+00 0.0000000000E+00 -1.5240303607E+00
0.0000000000E+00 0.0000000000E+00 1.5240303607E+00
xangst4 0.0000000000E+00 0.0000000000E+00 -1.5240303607E+00
0.0000000000E+00 0.0000000000E+00 1.5240303607E+00
0.0000000000E+00 0.0000000000E+00 6.9428049767E+00
0.0000000000E+00 0.0000000000E+00 9.9908656982E+00
xangst5 0.0000000000E+00 0.0000000000E+00 -1.5240303607E+00
5.8209492945E-04 0.0000000000E+00 1.5240303607E+00
0.0000000000E+00 0.0000000000E+00 6.9428049767E+00
-5.8209492945E-04 0.0000000000E+00 9.9908656982E+00
xcart1 0.0000000000E+00 0.0000000000E+00 -2.8800000000E+00
0.0000000000E+00 0.0000000000E+00 2.8800000000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 -2.8800000000E+00
0.0000000000E+00 0.0000000000E+00 2.8800000000E+00
xcart3 0.0000000000E+00 0.0000000000E+00 -2.8800000000E+00
0.0000000000E+00 0.0000000000E+00 2.8800000000E+00
xcart4 0.0000000000E+00 0.0000000000E+00 -2.8800000000E+00
0.0000000000E+00 0.0000000000E+00 2.8800000000E+00
0.0000000000E+00 0.0000000000E+00 1.3120000000E+01
0.0000000000E+00 0.0000000000E+00 1.8880000000E+01
xcart5 0.0000000000E+00 0.0000000000E+00 -2.8800000000E+00
1.1000000000E-03 0.0000000000E+00 2.8800000000E+00
0.0000000000E+00 0.0000000000E+00 1.3120000000E+01
-1.1000000000E-03 0.0000000000E+00 1.8880000000E+01
xred1 0.0000000000E+00 0.0000000000E+00 -1.8000000000E-01
0.0000000000E+00 0.0000000000E+00 1.8000000000E-01
xred2 0.0000000000E+00 0.0000000000E+00 -1.8000000000E-01
0.0000000000E+00 0.0000000000E+00 1.8000000000E-01
xred3 0.0000000000E+00 0.0000000000E+00 -1.8000000000E-01
0.0000000000E+00 0.0000000000E+00 1.8000000000E-01
xred4 0.0000000000E+00 0.0000000000E+00 -9.0000000000E-02
0.0000000000E+00 0.0000000000E+00 9.0000000000E-02
0.0000000000E+00 0.0000000000E+00 4.1000000000E-01
0.0000000000E+00 0.0000000000E+00 5.9000000000E-01
xred5 0.0000000000E+00 0.0000000000E+00 -9.0000000000E-02
1.0000000000E-04 0.0000000000E+00 9.0000000000E-02
0.0000000000E+00 0.0000000000E+00 4.1000000000E-01
-1.0000000000E-04 0.0000000000E+00 5.9000000000E-01
znucl 13.00000
================================================================================
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] 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] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [5] 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
-
- [6] 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
-
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