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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(sequential 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 : Sat 14 Sep 2024.
- ( at 19h24 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/TestBot_MPI1/seq_tsv6_125/tsv6_125.abi
- output file -> tsv6_125.abo
- root for input files -> tsv6_125i
- root for output files -> tsv6_125o
Symmetries : space group Pm (# 6); Bravais mP (primitive monocl.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 27 mpssoang = 4 mqgrid = 3001
natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 2 n1xccc = 2501 ntypat = 3
occopt = 1 xclevel = 1
- mband = 22 mffmem = 1 mkmem = 1
mpw = 832 nfft = 15552 nkpt = 1
================================================================================
P This job should need less than 7.050 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.281 Mbytes ; DEN or POT disk file : 0.121 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.2127444081E+00 7.2137444081E+00 8.0288669253E+00 Bohr
amu 2.07200000E+02 4.78800000E+01 1.59994000E+01
berryopt 17
diemac 6.00000000E+00
dilatmx 1.10000000E+00
ecut 1.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 512
ionmov 2
istwfk 1
ixc 3
jfielddir 1 1 2
kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 7.21274441E+00
P mkmem 1
natom 5
nband 22
ngfft 24 24 27
nkpt 1
nstep 12
nsym 2
ntime 2
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000
optcell 2
optforces 1
red_dfield 0.00000000E+00 2.00000000E-02 9.93573000E-01
red_efieldbar 0.00000000E+00 1.00000000E-03 5.43071691E-03
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 6
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
toldff 5.00000000E-06
typat 1 2 3 3 3
xangst 0.0000000000E+00 1.5269396517E-07 3.7900169088E-01
1.9084099761E+00 1.9086746792E+00 2.3251224478E+00
1.9084099761E+00 1.9086745685E+00 -1.8609015994E-01
1.9084099761E+00 7.6346982587E-08 1.9275030514E+00
0.0000000000E+00 1.9086745761E+00 1.9275030514E+00
xcart 0.0000000000E+00 2.8854977632E-07 7.1620939967E-01
3.6063722040E+00 3.6068724205E+00 4.3938446518E+00
3.6063722040E+00 3.6068722113E+00 -3.5165943830E-01
3.6063722040E+00 1.4427488816E-07 3.6424528874E+00
0.0000000000E+00 3.6068722257E+00 3.6424528874E+00
xred 0.0000000000E+00 4.0000000000E-08 8.9204293250E-02
5.0000000000E-01 5.0000003000E-01 5.4725588214E-01
5.0000000000E-01 5.0000000100E-01 -4.3799385589E-02
5.0000000000E-01 2.0000000000E-08 4.5366960510E-01
0.0000000000E+00 5.0000000300E-01 4.5366960510E-01
znucl 82.00000 22.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 5, nkpt: 1, mband: 22, nsppol: 1, nspinor: 1, nspden: 1, mpw: 832, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 4.40000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 2, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: old Teter (4/91) fit to Ceperley-Alder data - ixc=3
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.2127444 0.0000000 0.0000000 G(1)= 0.1386435 0.0000000 0.0000000
R(2)= 0.0000000 7.2137444 0.0000000 G(2)= 0.0000000 0.1386243 0.0000000
R(3)= 0.0000000 0.0000000 8.0288669 G(3)= 0.0000000 0.0000000 0.1245506
Unit cell volume ucvol= 4.1774913E+02 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= 24 24 27
ecut(hartree)= 12.100 => boxcut(ratio)= 2.06805
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/82pb.960808c_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/82pb.960808c_mod
- (Xe+4f14)+6s1.8 5d10 6p0.2 5f0.05;rcs=rcd=2.0(exnc11),rcp=2.0(26),rcf=1.3(11) no chem-hard; ecut 19/25
- 82.00000 14.00000 960808 znucl, zion, pspdat
4 3 3 3 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 0.000 0.000 2 2.0042666 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 2 2.0042666 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 2 2.0042666 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
3 0.000 0.000 0 1.2991516 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 26.97912547
--- l ekb(1:nproj) -->
0 4.600411 3.774203
1 3.392405 3.894354
2 -5.902586 0.629658
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/22ti.psp_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/22ti.psp_mod
- Titane.ion 3s2.3p6.4s0.3d2 rcd=1.65, rcs=rc0=1.25, ecut 32/54
- 22.00000 12.00000 940000 znucl, zion, pspdat
4 3 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 0.000 0.000 2 1.2533577 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 2 1.2533577 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 1.6491622 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
pspatm : epsatm= 4.67708954
--- l ekb(1:nproj) -->
0 9.517316 -2.344682
1 5.011406 -0.741179
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/8o.psp_mod
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/8o.psp_mod
- 1.65bohr 35 hartree exncc psp for oxygen with core 19 june 1992
- 8.00000 6.00000 920619 znucl, zion, pspdat
4 3 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 0.000 0.000 2 1.6491622 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.000 0.000 0 1.6491622 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1.00000000000000 0.95000909444395 0.44408665956870 rchrg,fchrg,qchrg
pspatm : epsatm= 1.15255884
--- l ekb(1:nproj) -->
0 7.721978 -1.904542
pspatm: atomic psp has been read and splines computed
1.54501123E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 832.000 832.000
initberry: for direction 1, nkstr = 1, nstr = 1
initberry: for direction 2, nkstr = 1, nstr = 1
initberry: for direction 3, nkstr = 1, nstr = 1
initberry: COMMENT -
The estimation of critical electric field should be checked after calculation.
It is printed out just after total energy.
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: (1/2) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 12, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -158.00864420614 -1.580E+02 4.863E-02 2.686E+03 5.486E-01 5.486E-01
ETOT 2 -159.52144692620 -1.513E+00 1.613E-03 8.195E+02 7.332E-01 4.237E-01
ETOT 3 -160.28170612140 -7.603E-01 2.510E-02 3.644E+01 3.191E-01 3.132E-01
ETOT 4 -160.30095290123 -1.925E-02 3.577E-04 4.401E+00 1.218E-01 2.254E-01
ETOT 5 -160.30283276654 -1.880E-03 3.424E-04 1.029E+00 3.016E-02 2.186E-01
ETOT 6 -160.30355701953 -7.243E-04 3.349E-04 4.640E-02 1.368E-02 2.323E-01
ETOT 7 -160.30413659021 -5.796E-04 2.797E-04 2.230E-02 6.607E-03 2.347E-01
ETOT 8 -160.30457149247 -4.349E-04 2.290E-04 1.563E-02 3.285E-03 2.380E-01
ETOT 9 -160.30484863602 -2.771E-04 1.990E-04 2.449E-02 1.813E-03 2.398E-01
ETOT 10 -160.30499082159 -1.422E-04 1.885E-04 7.968E-02 2.349E-03 2.421E-01
ETOT 11 -160.30498397299 6.849E-06 1.923E-04 1.249E-01 9.284E-04 2.431E-01
ETOT 12 -160.30467635786 3.076E-04 1.999E-04 4.476E-03 7.261E-03 2.361E-01
Computing the polarization (Berry phase) for reciprocal vector:
1.00000 0.00000 0.00000 (in reduced coordinates)
0.13864 0.00000 0.00000 (in cartesian coordinates - atomic units)
Number of strings: 1
Number of k points in string: 1
Summary of the results
Electronic Berry phase -8.118312285E-08
Ionic phase -1.776356839E-15
Total phase -8.118312463E-08
Remapping in [-1,1] -8.118312463E-08
Polarization -1.401686054E-09 (a.u. of charge)/bohr^2
Polarization -8.019713323E-08 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 1.00000 0.00000 (in reduced coordinates)
0.00000 0.13862 0.00000 (in cartesian coordinates - atomic units)
Number of strings: 1
Number of k points in string: 1
Summary of the results
Electronic Berry phase 1.226946770E-02
Ionic phase 1.064000000E-06
Total phase 1.227053170E-02
Remapping in [-1,1] 1.227053170E-02
Polarization 2.118890819E-04 (a.u. of charge)/bohr^2
Polarization 1.212318328E-02 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 1.00000 (in reduced coordinates)
0.00000 0.00000 0.12455 (in cartesian coordinates - atomic units)
Number of strings: 1
Number of k points in string: 1
Summary of the results
Electronic Berry phase -1.532382405E-02
Ionic phase 9.971696388E-01
Total phase 9.818458148E-01
Remapping in [-1,1] 9.818458148E-01
Polarization 1.887043883E-02 (a.u. of charge)/bohr^2
Polarization 1.079667657E+00 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: -0.140168602E-08 0.211870709E-03 -0.294513945E-03
Ionic: -0.306701007E-16 0.183732856E-07 0.191649528E-01
Total: -0.140168605E-08 0.211889082E-03 0.188704388E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: -0.801971315E-07 0.121221321E-01 -0.168505451E-01
Ionic: -0.175478250E-14 0.105122315E-05 0.109651820E+01
Total: -0.801971332E-07 0.121231833E-01 0.107966766E+01
Stress tensor under a constant (mixed) electric and electric displacement field:
Cartesian components of Maxwell stress tensor (hartree/bohr^3)
Maxstr(1 1)= -4.91756452E-08 Maxstr(3 2)= 3.45740752E-09
Maxstr(2 2)= -4.90539541E-08 Maxstr(3 1)= 0.00000000E+00
Maxstr(3 3)= 4.90539541E-08 Maxstr(2 1)= 0.00000000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.34532757E-03 sigma(3 2)= 1.59791901E-06
sigma(2 2)= 8.47255966E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.64813560E-02 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 12 was not enough SCF cycles to converge;
maximum force difference= 7.261E-03 exceeds toldff= 5.000E-06
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.2127444, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.2137444, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0288669, ]
lattice_lengths: [ 7.21274, 7.21374, 8.02887, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.1774913E+02
convergence: {deltae: 3.076E-04, res2: 4.476E-03, residm: 1.999E-04, diffor: 7.261E-03, }
etotal : -1.60304676E+02
entropy : 0.00000000E+00
fermie : 3.92115828E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.34532757E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.47255966E-03, 1.59791901E-06, ]
- [ 0.00000000E+00, 1.59791901E-06, 1.64813560E-02, ]
pressure_GPa: -3.2657E+02
xred :
- [ 0.0000E+00, 4.0000E-08, 8.9204E-02, Pb]
- [ 5.0000E-01, 5.0000E-01, 5.4726E-01, Ti]
- [ 5.0000E-01, 5.0000E-01, -4.3799E-02, O]
- [ 5.0000E-01, 2.0000E-08, 4.5367E-01, O]
- [ 0.0000E+00, 5.0000E-01, 4.5367E-01, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, 9.63832339E-04, -5.38250488E-02, ]
- [ -0.00000000E+00, 4.43437319E-04, -2.36052675E-01, ]
- [ -0.00000000E+00, -4.61297758E-04, 1.58321534E-01, ]
- [ -0.00000000E+00, -3.72852702E-04, 6.56806357E-02, ]
- [ -0.00000000E+00, -5.73119199E-04, 6.58755544E-02, ]
force_length_stats: {min: 5.38336777E-02, max: 2.36053092E-01, mean: 1.15953743E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 10.01946123
2 2.00000 9.27376301
3 2.00000 5.92998472
4 2.00000 6.00701444
5 2.00000 6.00733953
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 2.88549776324000E-07 7.16209399669687E-01
3.60637220405000E+00 3.60687242046233E+00 4.39384465178972E+00
3.60637220405000E+00 3.60687221126374E+00 -3.51659438303983E-01
3.60637220405000E+00 1.44274888162000E-07 3.64245288740130E+00
0.00000000000000E+00 3.60687222569123E+00 3.64245288740130E+00
Reduced coordinates (xred)
0.00000000000000E+00 4.00000000000000E-08 8.92042932500000E-02
5.00000000000000E-01 5.00000030000000E-01 5.47255882140000E-01
5.00000000000000E-01 5.00000001000000E-01 -4.37993855890000E-02
5.00000000000000E-01 2.00000000000000E-08 4.53669605100000E-01
0.00000000000000E+00 5.00000003000000E-01 4.53669605100000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.36053E-01 7.84598E-02 (free atoms)
-0.00000000000000E+00 9.63832339002920E-04 -5.38250488009464E-02
-0.00000000000000E+00 4.43437319418652E-04 -2.36052675246423E-01
-0.00000000000000E+00 -4.61297757809375E-04 1.58321533913865E-01
-0.00000000000000E+00 -3.72852702066431E-04 6.56806356847476E-02
-0.00000000000000E+00 -5.73119198545766E-04 6.58755544487566E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -6.95284014582826E-03 4.32154154070577E-01
-0.00000000000000E+00 -3.19884348329915E-03 1.89523551691459E+00
-0.00000000000000E+00 3.32768412086645E-03 -1.27114252720380E+00
-0.00000000000000E+00 2.68966409457669E-03 -5.27341083481949E-01
-0.00000000000000E+00 4.13433541368427E-03 -5.28906060299421E-01
Scale of Primitive Cell (acell) [bohr]
7.21274440810000E+00 7.21374440810000E+00 8.02886692530000E+00
Real space primitive translations (rprimd) [bohr]
7.21274440810000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.21374440810000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 8.02886692530000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 4.17749129076781E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01
Lengths [Bohr]
7.21274440810000E+00 7.21374440810000E+00 8.02886692530000E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
8.34532756501782E-03 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 8.47255965985774E-03 1.59791900708816E-06
0.00000000000000E+00 1.59791900708816E-06 1.64813560283587E-02
Total energy (etotal) [Ha]= -1.60304676357857E+02
--- Iteration: (2/2) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 12, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -145.99141710802 -1.460E+02 1.507E-01 2.886E+04 2.180E+00 2.416E+00
ETOT 2 -152.25207601665 -6.261E+00 4.067E-03 5.869E+03 2.731E+00 2.716E+00
ETOT 3 -153.83521299182 -1.583E+00 1.595E-01 1.188E+01 6.721E-01 2.044E+00
ETOT 4 -153.84936642523 -1.415E-02 1.025E-03 1.688E+00 1.635E-01 2.153E+00
ETOT 5 -153.84699076199 2.376E-03 9.467E-04 1.766E-01 1.477E-01 2.048E+00
ETOT 6 -153.84449159779 2.499E-03 1.899E-03 3.131E-02 1.017E-02 2.054E+00
ETOT 7 -153.84690663975 -2.415E-03 1.181E-03 8.324E-02 3.682E-02 2.072E+00
ETOT 8 -153.84825639077 -1.350E-03 6.710E-04 5.727E-02 8.904E-03 2.077E+00
ETOT 9 -153.84775115995 5.052E-04 7.486E-04 3.417E-02 2.669E-02 2.066E+00
ETOT 10 -153.84737740136 3.738E-04 8.859E-04 2.050E-02 1.347E-03 2.065E+00
ETOT 11 -153.84745188792 -7.449E-05 9.102E-04 9.829E-04 9.111E-03 2.068E+00
ETOT 12 -153.84747529411 -2.341E-05 8.970E-04 1.540E-04 1.060E-03 2.068E+00
Computing the polarization (Berry phase) for reciprocal vector:
1.00000 0.00000 0.00000 (in reduced coordinates)
0.18495 0.00000 0.00000 (in cartesian coordinates - atomic units)
Number of strings: 1
Number of k points in string: 1
Summary of the results
Electronic Berry phase 9.999999988E-01
Ionic phase -1.776356839E-15
Total phase 9.999999988E-01
Remapping in [-1,1] 9.999999988E-01
P(1) Shifted polarization branch to minimize red_efield k from 9.999999988E-01 by 1
Polarization -5.471450542E-11 (a.u. of charge)/bohr^2
Polarization -3.130477377E-09 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 1.00000 0.00000 (in reduced coordinates)
0.00000 0.18587 0.00004 (in cartesian coordinates - atomic units)
Number of strings: 1
Number of k points in string: 1
Summary of the results
Electronic Berry phase -9.945540263E-01
Ionic phase 1.438775408E-03
Total phase -9.931152509E-01
Remapping in [-1,1] -9.931152509E-01
P(2) Shifted polarization branch to minimize red_efield k from -9.931152509E-01 by -1
Polarization 3.136955346E-04 (a.u. of charge)/bohr^2
Polarization 1.794801519E-02 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 1.00000 (in reduced coordinates)
0.00000 0.00003 0.24636 (in cartesian coordinates - atomic units)
Number of strings: 1
Number of k points in string: 1
Summary of the results
Electronic Berry phase -7.837467543E-01
Ionic phase 7.671351322E-01
Total phase -1.661162206E-02
Remapping in [-1,1] -1.661162206E-02
P(3) Shifted polarization branch to minimize red_efield k from -1.661162206E-02 by -1
Polarization 3.380453976E-02 (a.u. of charge)/bohr^2
Polarization 1.934118679E+00 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.457906686E-01 -0.453105826E-01 -0.269359200E-01
Ionic: -0.813405674E-16 0.605551329E-04 0.263707028E-01
Total: -0.547145054E-10 0.307284796E-03 0.338045005E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.261990218E+01 -0.259243418E+01 -0.154113224E+01
Ionic: -0.465388116E-14 0.346464749E-02 0.150879347E+01
Total: -0.313047738E-08 0.175812263E-01 0.193411644E+01
Stress tensor under a constant (mixed) electric and electric displacement field:
Cartesian components of Maxwell stress tensor (hartree/bohr^3)
Maxstr(1 1)= -8.36333174E-08 Maxstr(3 2)= 6.07268336E-09
Maxstr(2 2)= -8.34125547E-08 Maxstr(3 1)= 0.00000000E+00
Maxstr(3 3)= 8.34125547E-08 Maxstr(2 1)= 0.00000000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.44275558E-04 sigma(3 2)= -1.71896534E-05
sigma(2 2)= -1.88054752E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.65498875E-02 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 12 was not enough SCF cycles to converge;
maximum force difference= 1.060E-03 exceeds toldff= 5.000E-06
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.4069630, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.3801780, -0.0006916, ]
- [ 0.0000000, -0.0007698, 4.0590685, ]
lattice_lengths: [ 5.40696, 5.38018, 4.05907, ]
lattice_angles: [ 90.018, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1808002E+02
convergence: {deltae: -2.341E-05, res2: 1.540E-04, residm: 8.970E-04, diffor: 1.060E-03, }
etotal : -1.53847475E+02
entropy : 0.00000000E+00
fermie : 1.71806031E+00
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.44275558E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.88054752E-03, -1.71896534E-05, ]
- [ 0.00000000E+00, -1.71896534E-05, -8.65498875E-02, ]
pressure_GPa: 8.6092E+02
xred :
- [ 0.0000E+00, 1.3365E-04, 8.2500E-02, Pb]
- [ 5.0000E-01, 5.0006E-01, 5.1786E-01, Ti]
- [ 5.0000E-01, 4.9994E-01, -2.4080E-02, O]
- [ 5.0000E-01, -5.1666E-05, 4.6185E-01, O]
- [ 0.0000E+00, 4.9992E-01, 4.6187E-01, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -5.04337646E-03, -9.48317135E-01, ]
- [ -0.00000000E+00, -1.15533237E-03, -1.85769969E+00, ]
- [ -0.00000000E+00, -2.44618921E-04, 2.06814707E+00, ]
- [ -0.00000000E+00, 3.09505106E-03, 3.60962994E-01, ]
- [ -0.00000000E+00, 3.34827669E-03, 3.76906764E-01, ]
force_length_stats: {min: 3.60976263E-01, max: 2.06814709E+00, mean: 1.12241512E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 12.14708420
2 2.00000 16.97704358
3 2.00000 14.65867255
4 2.00000 10.81850011
5 2.00000 10.81360814
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 6.55557543639273E-04 3.34874489005086E-01
2.70348148312482E+00 2.69002126438194E+00 2.10166462891098E+00
2.70348148312482E+00 2.68976350112544E+00 -9.80895444619724E-02
2.70348148312482E+00 -6.33492417869879E-04 1.87468149497933E+00
0.00000000000000E+00 2.68930604005105E+00 1.87443424781022E+00
Reduced coordinates (xred)
0.00000000000000E+00 1.33650547376848E-04 8.25003524197769E-02
5.00000000000000E-01 5.00061501171466E-01 5.17855385476817E-01
5.00000000000000E-01 4.99936053938431E-01 -2.40803473502451E-02
5.00000000000000E-01 -5.16664309259101E-05 4.61850166105162E-01
0.00000000000000E+00 4.99920554773653E-01 4.61874443349489E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.06815E+00 7.70281E-01 (free atoms)
-0.00000000000000E+00 -5.04337645744698E-03 -9.48317134915730E-01
-0.00000000000000E+00 -1.15533237233941E-03 -1.85769969405416E+00
-0.00000000000000E+00 -2.44618921126468E-04 2.06814707088780E+00
-0.00000000000000E+00 3.09505105787748E-03 3.60962993824971E-01
-0.00000000000000E+00 3.34827669303537E-03 3.76906764257123E-01
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 2.64783892036545E-02 3.84928032459915E+00
0.00000000000000E+00 4.93107387090176E-03 7.54052941437246E+00
-0.00000000000000E+00 2.74646264954844E-03 -8.39475080944444E+00
-0.00000000000000E+00 -1.64022768702244E-02 -1.46517113408953E+00
-0.00000000000000E+00 -1.77536488538803E-02 -1.52988779543764E+00
Scale of Primitive Cell (acell) [bohr]
5.40696296624965E+00 5.38017805649582E+00 4.05906856928465E+00
Real space primitive translations (rprimd) [bohr]
5.40696296624965E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 5.38017801204223E+00 -6.91618758118735E-04
0.00000000000000E+00 -7.69768743919100E-04 4.05906849629451E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 1.18080017731891E+02
Angles (23,13,12)= [degrees]
9.00182310093573E+01 9.00000000000000E+01 9.00000000000000E+01
Lengths [Bohr]
5.40696296624965E+00 5.38017805649582E+00 4.05906856928465E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
6.44275557528745E-04 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.88054752239962E-03 -1.71896533735941E-05
0.00000000000000E+00 -1.71896533735941E-05 -8.65498875003017E-02
Total energy (etotal) [Ha]= -1.53847475294113E+02
Difference of energy with previous step (new-old):
Absolute (Ha)= 6.45720E+00
Relative = 4.11087E-02
fconv : WARNING -
ntime= 2 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 8.6550E+00 > tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.086E-05; max= 89.704E-05
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000133650547 0.082500352420
0.500000000000 0.500061501171 0.517855385477
0.500000000000 0.499936053938 -0.024080347350
0.500000000000 -0.000051666431 0.461850166105
0.000000000000 0.499920554774 0.461874443349
rms dE/dt= 3.1266E+00; max dE/dt= 7.5451E+00; dE/dt below (all hartree)
1 0.000000000000 0.026578650592 3.853825210813
2 0.000000000000 0.005031335259 7.545074300586
3 0.000000000000 0.002846724038 -8.390205923231
4 0.000000000000 -0.016302015482 -1.460626247876
5 0.000000000000 -0.017653387466 -1.525342909224
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00034690611101 0.17720794731971
2 1.43062078471475 1.42349794373338 1.11215302171945
3 1.43062078471475 1.42336154129282 -0.05190675133025
4 1.43062078471475 -0.00033522974935 0.99203872050849
5 0.00000000000000 1.42311946331844 0.99190788294171
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00504337645745 -0.94831713491573
2 -0.00000000000000 -0.00115533237234 -1.85769969405416
3 -0.00000000000000 -0.00024461892113 2.06814707088780
4 -0.00000000000000 0.00309505105788 0.36096299382497
5 -0.00000000000000 0.00334827669304 0.37690676425712
frms,max,avg= 7.7028075E-01 2.0681471E+00 0.000E+00 -1.878E-05 -1.120E-03 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.25934082289702 -48.76442363790606
2 -0.00000000000000 -0.05940957425846 -95.52675105982951
3 -0.00000000000000 -0.01257880962018 106.34838937000663
4 -0.00000000000000 0.15915391108134 18.56146187852226
5 -0.00000000000000 0.17217529569432 19.38132344920667
frms,max,avg= 3.9609425E+01 1.0634839E+02 0.000E+00 -9.657E-04 -5.758E-02 e/A
length scales= 5.406962966250 5.380178056496 4.059068569285 bohr
= 2.861241569429 2.847067605654 2.147966574969 angstroms
prteigrs : about to open file tsv6_125o_EIG
Fermi (or HOMO) energy (hartree) = 1.71806 Average Vxc (hartree)= -0.74718
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 22, wtk= 1.00000, kpt= 0.5000 0.5000 0.5000 (reduced coord)
-0.80921 -0.36303 -0.00314 0.00117 0.61223 0.61768 0.77727 0.77788
0.87058 0.88232 0.88294 1.02393 1.06969 1.16367 1.16531 1.22082
1.44846 1.45573 1.50405 1.51559 1.54492 1.71806
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 2, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 9.78021621621607E+01
hartree : 1.29108239310470E+01
xc : -2.99156157952907E+01
Ewald energy : -2.00096105039842E+02
psp_core : 1.30844427128856E+01
local_psp : -7.16700397957836E+01
non_local_psp : 2.40367368424380E+01
electric : 1.19688271980677E-04
kohn_sham : -1.53847594982385E+02
total_energy : -1.53847475294113E+02
total_energy_eV : -4.18640270611997E+03
band_energy : 3.81538740554859E+01
...
Constant reduced ebar and d calculation - final values:
(a. u.)
E-field E-field D-field
ebar0: 0.000000000E+00 1.000000000E-03 2.108128343E-02
ebar: 0.000000000E+00 1.000723721E-03 2.108128343E-02
d: -1.194883303E-09 7.212488790E-03 9.935730000E-01
e + p: -1.194883303E-09 7.212488790E-03 9.954114600E-01
e: 0.000000000E+00 3.277396671E-04 1.202308203E-02
p: -1.194883303E-09 6.884749123E-03 9.833883779E-01
d: -1.194883303E-09 7.212488790E-03 9.935730000E-01
e + p: -1.194883303E-09 7.212488790E-03 9.954114600E-01
ebar: 0.000000000E+00 1.000723721E-03 2.108128343E-02
pbar: -3.717626343E-09 2.048151376E-02 1.724288847E+00
dbar: -3.717626343E-09 2.148359704E-02 1.742146536E+00
eba+pba: -3.717626343E-09 2.148223748E-02 1.745370130E+00
E: 0.000000000E+00 1.866696143E-04 5.193661338E-03
P: -5.471450542E-11 3.072847965E-04 3.380450054E-02
D: -6.875627531E-10 4.056538323E-03 4.291993126E-01
E+4*pi*P: -6.875627531E-10 4.048166807E-03 4.299359144E-01
(S.I.), that is V/m for E, and C/m^2 for P and D
E: 0.000000000E+00 9.598936704E+07 2.670687815E+09
P: -3.130477377E-09 1.758122634E-02 1.934116435E+00
D: -3.130477377E-09 1.846944354E-02 1.954147068E+00
eps0*E+P: -3.130477377E-09 1.843113422E-02 1.957763207E+00
Please check: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 0.57 eV.
--------------------------------------------------------------------------------
rms coord change= 9.7722E-03 atom, delta coord (reduced):
1 0.000000000000 0.000133610547 -0.006703940830
2 0.000000000000 0.000061471171 -0.029400496663
3 0.000000000000 -0.000063947062 0.019719038239
4 0.000000000000 -0.000051686431 0.008180561005
5 0.000000000000 -0.000079448226 0.008204838249
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.44275558E-04 sigma(3 2)= -1.71896534E-05
sigma(2 2)= -1.88054752E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.65498875E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 8.6092E+02 GPa]
- sigma(1 1)= 1.89552381E+01 sigma(3 2)= -5.05736978E-01
- sigma(2 2)= -5.53276090E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -2.54638518E+03 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 5.4069629662E+00 5.3801780565E+00 4.0590685693E+00 Bohr
amu 2.07200000E+02 4.78800000E+01 1.59994000E+01
berryopt 17
diemac 6.00000000E+00
dilatmx 1.10000000E+00
ecut 1.00000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal -1.5384747529E+02
fcart -0.0000000000E+00 -5.0433764574E-03 -9.4831713492E-01
-0.0000000000E+00 -1.1553323723E-03 -1.8576996941E+00
-0.0000000000E+00 -2.4461892113E-04 2.0681470709E+00
-0.0000000000E+00 3.0950510579E-03 3.6096299382E-01
-0.0000000000E+00 3.3482766930E-03 3.7690676426E-01
- fftalg 512
ionmov 2
istwfk 1
ixc 3
jfielddir 1 1 2
kpt 5.00000000E-01 5.00000000E-01 5.00000000E-01
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 7.21274441E+00
P mkmem 1
natom 5
nband 22
ngfft 24 24 27
nkpt 1
nstep 12
nsym 2
ntime 2
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000
optcell 2
optforces 1
red_dfield 0.00000000E+00 2.00000000E-02 9.93573000E-01
red_efieldbar 0.00000000E+00 1.00000000E-03 5.43071691E-03
rprim 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 9.9999999174E-01 -1.2854941804E-04
0.0000000000E+00 -1.8964171971E-04 9.9999998202E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 6
strten 6.4427555753E-04 -1.8805475224E-03 -8.6549887500E-02
-1.7189653374E-05 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
toldff 5.00000000E-06
typat 1 2 3 3 3
xangst 0.0000000000E+00 3.4690611101E-04 1.7720794732E-01
1.4306207847E+00 1.4234979437E+00 1.1121530217E+00
1.4306207847E+00 1.4233615413E+00 -5.1906751330E-02
1.4306207847E+00 -3.3522974935E-04 9.9203872051E-01
0.0000000000E+00 1.4231194633E+00 9.9190788294E-01
xcart 0.0000000000E+00 6.5555754364E-04 3.3487448901E-01
2.7034814831E+00 2.6900212644E+00 2.1016646289E+00
2.7034814831E+00 2.6897635011E+00 -9.8089544462E-02
2.7034814831E+00 -6.3349241787E-04 1.8746814950E+00
0.0000000000E+00 2.6893060401E+00 1.8744342478E+00
xred 0.0000000000E+00 1.3365054738E-04 8.2500352420E-02
5.0000000000E-01 5.0006150117E-01 5.1785538548E-01
5.0000000000E-01 4.9993605394E-01 -2.4080347350E-02
5.0000000000E-01 -5.1666430926E-05 4.6185016611E-01
0.0000000000E+00 4.9992055477E-01 4.6187444335E-01
znucl 82.00000 22.00000 8.00000
================================================================================
- Total cpu time (s,m,h): 11.9 0.20 0.003
- Total wall clock time (s,m,h): 11.9 0.20 0.003
-
- For major independent code sections, cpu and wall times (sec),
- as well as % of the time and number of calls for node 0
-
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = 0>
- cpu_time = 11.9, wall_time = 11.9
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.505 4.3 0.525 4.4 2971 -1.00 0.96 0.96
- pspini 0.378 3.2 0.378 3.2 1 -1.00 1.00 1.00
- nonlop(apply) 0.271 2.3 0.267 2.2 2971 -1.00 1.02 1.02
- ewald 0.168 1.4 0.167 1.4 2 -1.00 1.00 1.00
- projbd 0.156 1.3 0.160 1.3 4710 -1.00 0.98 0.98
- timing timab 0.114 1.0 0.114 1.0 10 -1.00 1.00 1.00
- stress 0.108 0.9 0.107 0.9 2 -1.00 1.01 1.01
- ewald2 (+vdw_dftd) 0.105 0.9 0.106 0.9 2 -1.00 0.99 0.99
- forces 0.066 0.6 0.068 0.6 24 -1.00 0.97 0.97
- nonlop(forces) 0.066 0.6 0.064 0.5 528 -1.00 1.03 1.03
- others (150) 0.321 2.7 0.352 3.0 -1 -1.00 0.91 0.91
-<END_TIMER>
-
- subtotal 2.257 19.0 2.308 19.4 0.98 0.98
- For major independent code sections, cpu and wall times (sec),
- as well as % of the total time and number of calls
-<BEGIN_TIMER mpi_nprocs = 1, omp_nthreads = 1, mpi_rank = world>
- cpu_time = 11.9, wall_time = 11.9
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.505 4.3 0.525 4.4 2971 -1.00 0.96 0.96
- pspini 0.378 3.2 0.378 3.2 1 -1.00 1.00 1.00
- nonlop(apply) 0.271 2.3 0.267 2.2 2971 -1.00 1.02 1.02
- ewald 0.168 1.4 0.167 1.4 2 -1.00 1.00 1.00
- projbd 0.156 1.3 0.160 1.3 4710 -1.00 0.98 0.98
- timing timab 0.114 1.0 0.114 1.0 10 -1.00 1.00 1.00
- stress 0.108 0.9 0.107 0.9 2 -1.00 1.01 1.01
- ewald2 (+vdw_dftd) 0.105 0.9 0.106 0.9 2 -1.00 0.99 0.99
- forces 0.066 0.6 0.068 0.6 24 -1.00 0.97 0.97
- nonlop(forces) 0.066 0.6 0.064 0.5 528 -1.00 1.03 1.03
- others (150) 0.321 2.7 0.352 3.0 -1 -1.00 0.91 0.91
-<END_TIMER>
- subtotal 2.257 19.0 2.308 19.4 0.98 0.98
================================================================================
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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] 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
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
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