scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/seq/Refs/tsv6_122.abo

922 lines
48 KiB
Plaintext
Raw Permalink Blame History

.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_122/tsv6_122.abi
- output file -> tsv6_122.abo
- root for input files -> tsv6_122i
- root for output files -> tsv6_122o
Symmetries : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 32 mpssoang = 4 mqgrid = 3001
natom = 5 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 3
occopt = 1 xclevel = 1
- mband = 22 mffmem = 1 mkmem = 1
mpw = 1548 nfft = 28800 nkpt = 1
================================================================================
P This job should need less than 11.650 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.522 Mbytes ; DEN or POT disk file : 0.222 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 7.2127444081E+00 8.0288669253E+00 Bohr
amu 2.07200000E+02 4.78800000E+01 1.59994000E+01
berryopt 16
diemac 6.00000000E+00
dilatmx 1.10000000E+00
ecut 1.50000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 512
ionmov 2
ixc 3
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.44254888E+01
maxestep 3.00000000E-03 Hartree
P mkmem 1
natom 5
nband 22
ngfft 30 30 32
nkpt 1
nstep 12
nsym 8
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 0.00000000E+00 9.93577416E-01
red_efield 0.00000000E+00 0.00000000E+00 3.83150558E-03
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 99
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
toldff 5.00000000E-06
typat 1 2 3 3 3
xangst 0.0000000000E+00 0.0000000000E+00 3.7900169088E-01
1.9084099761E+00 1.9084099761E+00 2.3251224478E+00
1.9084099761E+00 1.9084099761E+00 -1.8609015994E-01
1.9084099761E+00 0.0000000000E+00 1.9275030514E+00
0.0000000000E+00 1.9084099761E+00 1.9275030514E+00
xcart 0.0000000000E+00 0.0000000000E+00 7.1620939967E-01
3.6063722041E+00 3.6063722041E+00 4.3938446518E+00
3.6063722041E+00 3.6063722041E+00 -3.5165943830E-01
3.6063722041E+00 0.0000000000E+00 3.6424528874E+00
0.0000000000E+00 3.6063722041E+00 3.6424528874E+00
xred 0.0000000000E+00 0.0000000000E+00 8.9204293250E-02
5.0000000000E-01 5.0000000000E-01 5.4725588214E-01
5.0000000000E-01 5.0000000000E-01 -4.3799385589E-02
5.0000000000E-01 0.0000000000E+00 4.5366960510E-01
0.0000000000E+00 5.0000000000E-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: 1548, }
cutoff_energies: {ecut: 15.0, 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 7.2127444 0.0000000 G(2)= 0.0000000 0.1386435 0.0000000
R(3)= 0.0000000 0.0000000 8.0288669 G(3)= 0.0000000 0.0000000 0.1245506
Unit cell volume ucvol= 4.1769122E+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= 30 30 32
ecut(hartree)= 18.150 => boxcut(ratio)= 2.07822
--- 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 1548.000 1548.000
initberry: for direction 1, nkstr = 2, nstr = 4
initberry: for direction 2, nkstr = 2, nstr = 4
initberry: for direction 3, nkstr = 2, nstr = 4
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 -161.98198462570 -1.620E+02 6.908E-02 5.629E+03 7.394E-01 7.394E-01
ETOT 2 -163.45675234897 -1.475E+00 1.797E-02 1.892E+03 9.511E-01 3.126E-01
ETOT 3 -164.36708906193 -9.103E-01 3.737E-02 2.249E+02 3.219E-01 1.387E-01
ETOT 4 -164.46832018959 -1.012E-01 8.370E-04 4.558E+01 1.599E-01 4.378E-02
ETOT 5 -164.47947649069 -1.116E-02 3.299E-04 3.782E+00 4.462E-02 6.581E-02
ETOT 6 -164.48159837779 -2.122E-03 8.504E-05 1.429E+00 1.504E-02 7.733E-02
ETOT 7 -164.48199422021 -3.958E-04 6.913E-05 1.370E-01 8.099E-03 6.923E-02
ETOT 8 -164.48226894410 -2.747E-04 5.307E-05 9.826E-02 1.963E-03 6.965E-02
ETOT 9 -164.48239483770 -1.259E-04 4.909E-05 1.777E-02 1.861E-03 7.075E-02
ETOT 10 -164.48241757742 -2.274E-05 4.738E-05 4.724E-03 1.048E-03 7.180E-02
ETOT 11 -164.48242003961 -2.462E-06 4.639E-05 1.254E-04 5.832E-04 7.152E-02
ETOT 12 -164.48244029001 -2.025E-05 4.554E-05 2.865E-05 2.058E-04 7.172E-02
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
0.06932 0.00000 0.00000 (in cartesian coordinates - atomic units)
Number of strings: 4
Number of k points in string: 2
Summary of the results
Electronic Berry phase 0.000000000E+00
Ionic phase 3.552713679E-15
Total phase 3.552713679E-15
Remapping in [-1,1] 3.552713679E-15
Polarization 6.134870584E-17 (a.u. of charge)/bohr^2
Polarization 3.510051572E-15 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.00000 0.06932 0.00000 (in cartesian coordinates - atomic units)
Number of strings: 4
Number of k points in string: 2
Summary of the results
Electronic Berry phase 0.000000000E+00
Ionic phase 3.552713679E-15
Total phase 3.552713679E-15
Remapping in [-1,1] 3.552713679E-15
Polarization 6.134870584E-17 (a.u. of charge)/bohr^2
Polarization 3.510051572E-15 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.00000 0.00000 0.06228 (in cartesian coordinates - atomic units)
Number of strings: 4
Number of k points in string: 2
Summary of the results
Electronic Berry phase -1.895693308E-02
Ionic phase 9.971696388E-01
Total phase 9.782127058E-01
Remapping in [-1,1] 9.782127058E-01
Polarization 1.880321942E-02 (a.u. of charge)/bohr^2
Polarization 1.075821714E+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: 0.000000000E+00 0.000000000E+00 -0.364390454E-03
Ionic: 0.613487058E-16 0.613487058E-16 0.191676099E-01
Total: 0.613487058E-16 0.613487058E-16 0.188032194E-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: 0.000000000E+00 0.000000000E+00 -0.208485129E-01
Ionic: 0.351005157E-14 0.351005157E-14 0.109667023E+01
Total: 0.351005157E-14 0.351005157E-14 0.107582171E+01
Stress tensor under a constant electric displacement field:
Cartesian components of Maxwell stress tensor (hartree/bohr^3)
Maxstr(1 1)= -4.67837362E-08 Maxstr(3 2)= -1.28769160E-20
Maxstr(2 2)= -4.67837362E-08 Maxstr(3 1)= -1.28769160E-20
Maxstr(3 3)= 4.67837362E-08 Maxstr(2 1)= 1.77214326E-33
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.80718368E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.80718368E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.15335622E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 12 was not enough SCF cycles to converge;
maximum force difference= 2.058E-04 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, 7.2127444, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.0288669, ]
lattice_lengths: [ 7.21274, 7.21274, 8.02887, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.1769122E+02
convergence: {deltae: -2.025E-05, res2: 2.865E-05, residm: 4.554E-05, diffor: 2.058E-04, }
etotal : -1.64482440E+02
entropy : 0.00000000E+00
fermie : 3.07433768E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.80718368E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.80718368E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.15335622E-03, ]
pressure_GPa: 6.6371E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 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, 0.0000E+00, 4.5367E-01, O]
- [ 0.0000E+00, 5.0000E-01, 4.5367E-01, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 2.22000873E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, -6.19144643E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, 7.17220888E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.60038559E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, -1.60038559E-02, ]
force_length_stats: {min: 1.60038559E-02, max: 7.17220888E-02, mean: 3.75688704E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 10.04642409
2 2.00000 9.30832840
3 2.00000 6.12649701
4 2.00000 6.14040541
5 2.00000 6.14040541
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 7.16209399669687E-01
3.60637220405000E+00 3.60637220405000E+00 4.39384465178972E+00
3.60637220405000E+00 3.60637220405000E+00 -3.51659438303983E-01
3.60637220405000E+00 0.00000000000000E+00 3.64245288740130E+00
0.00000000000000E+00 3.60637220405000E+00 3.64245288740130E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 8.92042932500000E-02
5.00000000000000E-01 5.00000000000000E-01 5.47255882140000E-01
5.00000000000000E-01 5.00000000000000E-01 -4.37993855890000E-02
5.00000000000000E-01 0.00000000000000E+00 4.53669605100000E-01
0.00000000000000E+00 5.00000000000000E-01 4.53669605100000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.17221E-02 2.57974E-02 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 2.22000873100876E-02
-0.00000000000000E+00 -0.00000000000000E+00 -6.19144643415023E-02
-0.00000000000000E+00 -0.00000000000000E+00 7.17220887520333E-02
-0.00000000000000E+00 -0.00000000000000E+00 -1.60038558603093E-02
-0.00000000000000E+00 -0.00000000000000E+00 -1.60038558603093E-02
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -1.78241546742734E-01
0.00000000000000E+00 0.00000000000000E+00 4.97102994949154E-01
-0.00000000000000E+00 -0.00000000000000E+00 -5.75847106194632E-01
0.00000000000000E+00 0.00000000000000E+00 1.28492828994106E-01
0.00000000000000E+00 0.00000000000000E+00 1.28492828994106E-01
Scale of Primitive Cell (acell) [bohr]
7.21274440810000E+00 7.21274440810000E+00 8.02886692530000E+00
Real space primitive translations (rprimd) [bohr]
7.21274440810000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.21274440810000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 8.02886692530000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 4.17691218911762E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01
Lengths [Bohr]
7.21274440810000E+00 7.21274440810000E+00 8.02886692530000E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-2.80718368210772E-03 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -2.80718368210772E-03 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.15335622236406E-03
Total energy (etotal) [Ha]= -1.64482440290013E+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 -162.27994910664 -1.623E+02 5.707E-03 4.719E+03 8.150E-01 8.769E-01
ETOT 2 -162.93970957261 -6.598E-01 3.802E-03 2.061E+03 1.459E+00 6.671E-01
ETOT 3 -164.24798917165 -1.308E+00 1.677E-02 2.816E+02 7.748E-01 2.045E-01
ETOT 4 -164.47991642216 -2.319E-01 1.704E-03 2.458E+01 2.081E-01 4.231E-02
ETOT 5 -164.48864237027 -8.726E-03 2.452E-04 2.943E+00 1.498E-02 3.065E-02
ETOT 6 -164.49017671721 -1.534E-03 1.093E-04 1.983E+00 3.620E-02 4.923E-02
ETOT 7 -164.49106286501 -8.861E-04 7.331E-05 1.686E-01 1.070E-02 4.249E-02
ETOT 8 -164.49106440908 -1.544E-06 5.901E-05 1.877E-02 3.658E-03 4.492E-02
ETOT 9 -164.49108852883 -2.412E-05 5.850E-05 3.742E-03 1.508E-03 4.384E-02
ETOT 10 -164.49113233047 -4.380E-05 5.727E-05 3.233E-04 8.360E-04 4.429E-02
ETOT 11 -164.49114986360 -1.753E-05 5.654E-05 2.543E-05 1.040E-04 4.426E-02
ETOT 12 -164.49116437136 -1.451E-05 5.599E-05 3.596E-05 3.878E-05 4.428E-02
Computing the polarization (Berry phase) for reciprocal vector:
0.50000 0.00000 0.00000 (in reduced coordinates)
0.06394 0.00000 0.00000 (in cartesian coordinates - atomic units)
Number of strings: 4
Number of k points in string: 2
Summary of the results
Electronic Berry phase 0.000000000E+00
Ionic phase 3.552713679E-15
Total phase 3.552713679E-15
Remapping in [-1,1] 3.552713679E-15
Polarization 5.469114647E-17 (a.u. of charge)/bohr^2
Polarization 3.129140901E-15 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.50000 0.00000 (in reduced coordinates)
0.00000 0.06394 0.00000 (in cartesian coordinates - atomic units)
Number of strings: 4
Number of k points in string: 2
Summary of the results
Electronic Berry phase 0.000000000E+00
Ionic phase 3.552713679E-15
Total phase 3.552713679E-15
Remapping in [-1,1] 3.552713679E-15
Polarization 5.469114647E-17 (a.u. of charge)/bohr^2
Polarization 3.129140901E-15 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.50000 (in reduced coordinates)
0.00000 0.00000 0.06019 (in cartesian coordinates - atomic units)
Number of strings: 4
Number of k points in string: 2
Summary of the results
Electronic Berry phase -8.751409729E-04
Ionic phase 9.730210150E-01
Total phase 9.721458740E-01
Remapping in [-1,1] 9.721458740E-01
Polarization 1.589641236E-02 (a.u. of charge)/bohr^2
Polarization 9.095094416E-01 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: 0.000000000E+00 0.000000000E+00 -0.143101999E-04
Ionic: 0.546911465E-16 0.546911465E-16 0.159107226E-01
Total: 0.546911465E-16 0.546911465E-16 0.158964124E-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: 0.000000000E+00 0.000000000E+00 -0.818754673E-03
Ionic: 0.312914090E-14 0.312914090E-14 0.910328196E+00
Total: 0.312914090E-14 0.312914090E-14 0.909509442E+00
Stress tensor under a constant electric displacement field:
Cartesian components of Maxwell stress tensor (hartree/bohr^3)
Maxstr(1 1)= -6.26416123E-08 Maxstr(3 2)= -1.32833463E-20
Maxstr(2 2)= -6.26416123E-08 Maxstr(3 1)= -1.32833463E-20
Maxstr(3 3)= 6.26416123E-08 Maxstr(2 1)= 1.40838720E-33
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13865378E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.13865378E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.95926408E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 12 was not enough SCF cycles to converge;
maximum force difference= 3.878E-05 exceeds toldff= 5.000E-06
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.8201694, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.8201694, 0.0000000, ]
- [ 0.0000000, 0.0000000, 8.3066712, ]
lattice_lengths: [ 7.82017, 7.82017, 8.30667, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.0799488E+02
convergence: {deltae: -1.451E-05, res2: 3.596E-05, residm: 5.599E-05, diffor: 3.878E-05, }
etotal : -1.64491164E+02
entropy : 0.00000000E+00
fermie : 2.17674202E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13865378E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.13865378E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.95926408E-04, ]
pressure_GPa: -6.1162E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 9.1969E-02, Pb]
- [ 5.0000E-01, 5.0000E-01, 5.3954E-01, Ti]
- [ 5.0000E-01, 5.0000E-01, -3.4866E-02, O]
- [ 5.0000E-01, 0.0000E+00, 4.5168E-01, O]
- [ 0.0000E+00, 5.0000E-01, 4.5168E-01, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 2.45371491E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, -4.42849292E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.54903241E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, 2.12872796E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 2.12872796E-03, ]
force_length_stats: {min: 2.12872796E-03, max: 4.42849292E-02, mean: 1.77139717E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 9.96460180
2 2.00000 9.02765689
3 2.00000 5.90312412
4 2.00000 5.93420722
5 2.00000 5.93420722
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 7.63958962273598E-01
3.91008468013448E+00 3.91008468013448E+00 4.48181794654442E+00
3.91008468013448E+00 3.91008468013448E+00 -2.89623374071286E-01
3.91008468013448E+00 0.00000000000000E+00 3.75192665820941E+00
0.00000000000000E+00 3.91008468013448E+00 3.75192665820941E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 9.19693269112421E-02
5.00000000000000E-01 5.00000000000000E-01 5.39544399944872E-01
5.00000000000000E-01 5.00000000000000E-01 -3.48663581245607E-02
5.00000000000000E-01 0.00000000000000E+00 4.51676315634723E-01
0.00000000000000E+00 5.00000000000000E-01 4.51676315634723E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.42849E-02 1.36924E-02 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 2.45371491382866E-02
-0.00000000000000E+00 -0.00000000000000E+00 -4.42849292003962E-02
-0.00000000000000E+00 -0.00000000000000E+00 1.54903241381185E-02
-0.00000000000000E+00 -0.00000000000000E+00 2.12872796199559E-03
-0.00000000000000E+00 -0.00000000000000E+00 2.12872796199559E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -2.03822030913945E-01
0.00000000000000E+00 0.00000000000000E+00 3.67860347493300E-01
-0.00000000000000E+00 -0.00000000000000E+00 -1.28673029925068E-01
-0.00000000000000E+00 -0.00000000000000E+00 -1.76826433271434E-02
-0.00000000000000E+00 -0.00000000000000E+00 -1.76826433271434E-02
Scale of Primitive Cell (acell) [bohr]
7.82016936026896E+00 7.82016936026896E+00 8.30667123410483E+00
Real space primitive translations (rprimd) [bohr]
7.82016936026896E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.82016936026896E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 8.30667123410483E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 5.07994884880695E+02
Angles (23,13,12)= [degrees]
9.00000000000000E+01 9.00000000000000E+01 9.00000000000000E+01
Lengths [Bohr]
7.82016936026896E+00 7.82016936026896E+00 8.30667123410483E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.13865377531347E-04 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.13865377531347E-04 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 3.95926407901383E-04
Total energy (etotal) [Ha]= -1.64491164371363E+02
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.72408E-03
Relative =-5.30382E-05
fconv : WARNING -
ntime= 2 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 4.4285E-02 > tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.259E-06; max= 55.985E-06
reduced coordinates (array xred) for 5 atoms
0.000000000000 0.000000000000 0.091969326911
0.500000000000 0.500000000000 0.539544399945
0.500000000000 0.500000000000 -0.034866358125
0.500000000000 0.000000000000 0.451676315635
0.000000000000 0.500000000000 0.451676315635
rms dE/dt= 1.1381E-01; max dE/dt= 3.7496E-01; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -0.196720365521
2 0.000000000000 0.000000000000 0.374962012887
3 0.000000000000 0.000000000000 -0.121571364532
4 0.000000000000 0.000000000000 -0.010580977934
5 0.000000000000 0.000000000000 -0.010580977934
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.40426967113326
2 2.06912769638409 2.06912769638409 2.37167591036094
3 2.06912769638409 2.06912769638409 -0.15326208863346
4 2.06912769638409 0.00000000000000 1.98543407582566
5 0.00000000000000 2.06912769638409 1.98543407582566
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.02453714913829
2 -0.00000000000000 -0.00000000000000 -0.04428492920040
3 -0.00000000000000 -0.00000000000000 0.01549032413812
4 -0.00000000000000 -0.00000000000000 0.00212872796200
5 -0.00000000000000 -0.00000000000000 0.00212872796200
frms,max,avg= 1.3692430E-02 4.4284929E-02 0.000E+00 0.000E+00 -8.549E-04 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 1.26175083354601
2 -0.00000000000000 -0.00000000000000 -2.27722242780597
3 -0.00000000000000 -0.00000000000000 0.79654442669837
4 -0.00000000000000 -0.00000000000000 0.10946358378079
5 -0.00000000000000 -0.00000000000000 0.10946358378079
frms,max,avg= 7.0409302E-01 2.2772224E+00 0.000E+00 0.000E+00 -4.396E-02 e/A
length scales= 7.820169360269 7.820169360269 8.306671234105 bohr
= 4.138255392768 4.138255392768 4.395701096338 angstroms
prteigrs : about to open file tsv6_122o_EIG
Fermi (or HOMO) energy (hartree) = 0.21767 Average Vxc (hartree)= -0.40661
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 22, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-1.92973 -1.12506 -1.12499 -1.12465 -0.46495 -0.45290 -0.44435 -0.32978
-0.32973 -0.32804 -0.32767 -0.32464 -0.02691 0.09010 0.10089 0.10964
0.14163 0.14379 0.19186 0.20344 0.21368 0.21767
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 2, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.43524596651712E+01
hartree : 3.64567490854892E+01
xc : -2.52891022777658E+01
Ewald energy : -1.23711272933674E+02
psp_core : 3.04139130832449E+00
local_psp : -1.56711250835864E+02
non_local_psp : 1.73694617347031E+01
electric : 3.99882253390607E-04
kohn_sham : -1.64491564253616E+02
total_energy : -1.64491164371363E+02
total_energy_eV : -4.47603221528751E+03
band_energy : -1.38413777277155E+01
...
Constant reduced d calculation - final values:
(a. u.)
e: -2.437834482E-15 -2.437834482E-15 2.164605606E-02
p: 3.552713679E-15 3.552713679E-15 9.721458740E-01
d: 0.000000000E+00 0.000000000E+00 9.935774159E-01
e + p: 1.114879197E-15 1.114879197E-15 9.937919300E-01
ebar: -3.687967265E-15 -3.687967265E-15 3.694735451E-02
pbar: 5.374561665E-15 5.374561665E-15 1.659342383E+00
dbar: 0.000000000E+00 0.000000000E+00 1.695923586E+00
eba+pba: 1.686594400E-15 1.686594400E-15 1.696289738E+00
E: -4.715968536E-16 -4.715968536E-16 4.447913426E-03
P: 5.469114647E-17 5.469114647E-17 1.589641236E-02
D: 0.000000000E+00 0.000000000E+00 2.041640434E-01
E+4*pi*P: 2.156723623E-16 2.156723623E-16 2.042081226E-01
(S.I.), that is V/m for E, and C/m^2 for P and D
- E: -2.425048321E-04 -2.425048321E-04 2.287208853E+09
P: 3.129140901E-15 3.129140901E-15 9.095094416E-01
D: 0.000000000E+00 0.000000000E+00 9.295601255E-01
eps0*E+P: 9.819575707E-16 9.819575707E-16 9.297608183E-01
Please check: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 2.01 eV.
--------------------------------------------------------------------------------
rms coord change= 3.2131E-03 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 0.002765033661
2 0.000000000000 0.000000000000 -0.007711482195
3 0.000000000000 0.000000000000 0.008933027464
4 0.000000000000 0.000000000000 -0.001993289465
5 0.000000000000 0.000000000000 -0.001993289465
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13865378E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.13865378E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.95926408E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.1162E+00 GPa]
- sigma(1 1)= 3.35003450E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.35003450E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.16485551E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.8201693603E+00 7.8201693603E+00 8.3066712341E+00 Bohr
amu 2.07200000E+02 4.78800000E+01 1.59994000E+01
berryopt 16
diemac 6.00000000E+00
dilatmx 1.10000000E+00
ecut 1.50000000E+01 Hartree
ecutsm 5.00000000E-01 Hartree
etotal -1.6449116437E+02
fcart -0.0000000000E+00 -0.0000000000E+00 2.4537149138E-02
-0.0000000000E+00 -0.0000000000E+00 -4.4284929200E-02
-0.0000000000E+00 -0.0000000000E+00 1.5490324138E-02
-0.0000000000E+00 -0.0000000000E+00 2.1287279620E-03
-0.0000000000E+00 -0.0000000000E+00 2.1287279620E-03
- fftalg 512
ionmov 2
ixc 3
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.44254888E+01
maxestep 3.00000000E-03 Hartree
P mkmem 1
natom 5
nband 22
ngfft 30 30 32
nkpt 1
nstep 12
nsym 8
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 0.00000000E+00 9.93577416E-01
red_efield 0.00000000E+00 0.00000000E+00 3.83150558E-03
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 99
strten 1.1386537753E-04 1.1386537753E-04 3.9592640790E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 -1 0 1 0 0 0 0 1
toldff 5.00000000E-06
typat 1 2 3 3 3
xangst 0.0000000000E+00 0.0000000000E+00 4.0426967113E-01
2.0691276964E+00 2.0691276964E+00 2.3716759104E+00
2.0691276964E+00 2.0691276964E+00 -1.5326208863E-01
2.0691276964E+00 0.0000000000E+00 1.9854340758E+00
0.0000000000E+00 2.0691276964E+00 1.9854340758E+00
xcart 0.0000000000E+00 0.0000000000E+00 7.6395896227E-01
3.9100846801E+00 3.9100846801E+00 4.4818179465E+00
3.9100846801E+00 3.9100846801E+00 -2.8962337407E-01
3.9100846801E+00 0.0000000000E+00 3.7519266582E+00
0.0000000000E+00 3.9100846801E+00 3.7519266582E+00
xred 0.0000000000E+00 0.0000000000E+00 9.1969326911E-02
5.0000000000E-01 5.0000000000E-01 5.3954439994E-01
5.0000000000E-01 5.0000000000E-01 -3.4866358125E-02
5.0000000000E-01 0.0000000000E+00 4.5167631563E-01
0.0000000000E+00 5.0000000000E-01 4.5167631563E-01
znucl 82.00000 22.00000 8.00000
================================================================================
- Total cpu time (s,m,h): 15.6 0.26 0.004
- Total wall clock time (s,m,h): 16.0 0.27 0.004
-
- 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 = 15.6, wall_time = 16.0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.923 5.9 0.940 5.9 3077 -1.00 0.98 0.98
- nonlop(apply) 0.473 3.0 0.470 2.9 3077 -1.00 1.01 1.01
- pspini 0.378 2.4 0.378 2.4 1 -1.00 1.00 1.00
- projbd 0.291 1.9 0.267 1.7 4922 -1.00 1.09 1.09
- ewald 0.163 1.0 0.163 1.0 2 -1.00 1.00 1.00
- timing timab 0.115 0.7 0.115 0.7 10 -1.00 1.00 1.00
- nonlop(forces) 0.113 0.7 0.112 0.7 528 -1.00 1.01 1.01
- stress 0.109 0.7 0.109 0.7 2 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.101 0.6 0.102 0.6 2 -1.00 0.99 0.99
- fourwf%(den) 0.091 0.6 0.091 0.6 528 -1.00 1.00 1.00
- others (150) 0.497 3.2 0.686 4.3 -1 -1.00 0.72 0.72
-<END_TIMER>
-
- subtotal 3.253 20.8 3.433 21.4 0.95 0.95
- 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 = 15.6, wall_time = 16.0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 0.923 5.9 0.940 5.9 3077 -1.00 0.98 0.98
- nonlop(apply) 0.473 3.0 0.470 2.9 3077 -1.00 1.01 1.01
- pspini 0.378 2.4 0.378 2.4 1 -1.00 1.00 1.00
- projbd 0.291 1.9 0.267 1.7 4922 -1.00 1.09 1.09
- ewald 0.163 1.0 0.163 1.0 2 -1.00 1.00 1.00
- timing timab 0.115 0.7 0.115 0.7 10 -1.00 1.00 1.00
- nonlop(forces) 0.113 0.7 0.112 0.7 528 -1.00 1.01 1.01
- stress 0.109 0.7 0.109 0.7 2 -1.00 1.00 1.00
- ewald2 (+vdw_dftd) 0.101 0.6 0.102 0.6 2 -1.00 0.99 0.99
- fourwf%(den) 0.091 0.6 0.091 0.6 528 -1.00 1.00 1.00
- others (150) 0.497 3.2 0.686 4.3 -1 -1.00 0.72 0.72
-<END_TIMER>
- subtotal 3.253 20.8 3.433 21.4 0.95 0.95
================================================================================
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] 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
-
- Proc. 0 individual time (sec): cpu= 15.6 wall= 16.0
================================================================================
Calculation completed.
.Delivered 28 WARNINGs and 6 COMMENTs to log file.
+Overall time at end (sec) : cpu= 15.6 wall= 16.0
Reference in New Issue View Git Blame Copy Permalink