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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 19h05 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tbase2_1/tbase2_1.abi
- output file -> tbase2_1.abo
- root for input files -> tbase2_1i
- root for output files -> tbase2_1o
DATASET 1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 752 nfft = 27000 nkpt = 1
================================================================================
P This job should need less than 8.700 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.013 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
DATASET 2 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 30 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 0 ntypat = 1
occopt = 2 xclevel = 1
- mband = 1 mffmem = 1 mkmem = 1
mpw = 752 nfft = 27000 nkpt = 1
================================================================================
P This job should need less than 12.812 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.025 Mbytes ; DEN or POT disk file : 0.414 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 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 1.00794000E+00
bs_loband1 0
bs_loband2 0 0
diemac 2.00000000E+00
ecut 1.00000000E+01 Hartree
- fftalg 512
ionmov1 2
ionmov2 0
istwfk 2
ixc -1012
jdtset 1 2
kptopt 0
P mkmem 1
natom1 2
natom2 1
nband1 1
nband2 1 1
ndtset 2
ngfft 30 30 30
nkpt 1
nspden1 1
nspden2 2
nsppol1 1
nsppol2 2
nstep 10
nsym1 16
nsym2 48
ntime1 10
ntime2 1
ntypat 1
occ1 2.000000
occ2 1.000000
0.000000
occopt1 1
occopt2 2
optforces1 1
optforces2 2
spgroup1 123
spgroup2 221
spinat2 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm2 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
toldfe1 0.00000000E+00 Hartree
toldfe2 1.00000000E-06 Hartree
toldff1 5.00000000E-05
toldff2 0.00000000E+00
tolmxf1 5.00000000E-04
tolmxf2 5.00000000E-05
typat1 1 1
typat2 1
xangst1 -3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
3.7042404601E-01 0.0000000000E+00 0.0000000000E+00
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart1 -7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
7.0000000000E-01 0.0000000000E+00 0.0000000000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xred1 -7.0000000000E-02 0.0000000000E+00 0.0000000000E+00
7.0000000000E-02 0.0000000000E+00 0.0000000000E+00
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
znucl 1.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 752, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+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= 30 30 30
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/H.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/H.psp8
- H ONCVPSP-3.3.0 r_core= 1.00957 0.90680
- 1.00000 1.00000 171101 znucl, zion, pspdat
8 -1012 1 4 300 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
2.99000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 1
extension_switch 1
pspatm : epsatm= 0.35491505
--- l ekb(1:nproj) -->
0 -1.665338 -0.519510
1 -0.275071
pspatm: atomic psp has been read and splines computed
1.41966018E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1094662760139 -1.109E+00 2.634E-06 1.742E+01 1.649E-03 1.649E-03
ETOT 2 -1.1170451552865 -7.579E-03 1.569E-09 2.639E-01 3.140E-02 2.975E-02
ETOT 3 -1.1171734568401 -1.283E-04 9.871E-07 6.721E-02 3.910E-03 2.584E-02
ETOT 4 -1.1171842840515 -1.083E-05 5.933E-08 6.908E-04 1.127E-03 2.697E-02
ETOT 5 -1.1171843456996 -6.165E-08 2.922E-11 9.525E-06 5.475E-05 2.691E-02
ETOT 6 -1.1171843463486 -6.490E-10 1.734E-12 3.695E-07 1.013E-05 2.690E-02
ETOT 7 -1.1171843463515 -2.882E-12 1.164E-14 2.496E-09 5.222E-07 2.690E-02
At SCF step 7, forces are converged :
for the second time, max diff in force= 5.222E-07 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.33743819E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.45777722E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.45777722E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -2.882E-12, res2: 2.496E-09, residm: 1.164E-14, diffor: 5.222E-07, }
etotal : -1.11718435E+00
entropy : 0.00000000E+00
fermie : -3.69422546E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.33743819E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.45777722E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.45777722E-05, ]
pressure_GPa: -6.4548E-01
xred :
- [ -7.0000E-02, 0.0000E+00, 0.0000E+00, H]
- [ 7.0000E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.69014153E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.69014153E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.69014153E-02, max: 2.69014153E-02, mean: 2.69014153E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.44870519
2 2.00000 1.44870519
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
7.00000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-7.00000000000000E-02 0.00000000000000E+00 0.00000000000000E+00
7.00000000000000E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.69014E-02 1.55315E-02 (free atoms)
-2.69014153092388E-02 -0.00000000000000E+00 -0.00000000000000E+00
2.69014153092388E-02 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.69014153092388E-01 0.00000000000000E+00 0.00000000000000E+00
-2.69014153092388E-01 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11718434635148E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1181341125748 -1.118E+00 1.241E-10 2.638E-02 1.762E-02 9.280E-03
ETOT 2 -1.1181407932581 -6.681E-06 1.460E-12 7.012E-04 1.851E-04 9.094E-03
ETOT 3 -1.1181409439805 -1.507E-07 1.295E-09 1.267E-04 1.571E-04 9.252E-03
ETOT 4 -1.1181409608961 -1.692E-08 9.303E-11 2.737E-06 3.907E-05 9.213E-03
ETOT 5 -1.1181409610935 -1.975E-10 1.625E-13 4.362E-08 2.128E-06 9.215E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 2.128E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.38248725E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.38307357E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.38307357E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -1.975E-10, res2: 4.362E-08, residm: 1.625E-13, diffor: 2.128E-06, }
etotal : -1.11814096E+00
entropy : 0.00000000E+00
fermie : -3.64704806E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.38248725E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.38307357E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.38307357E-05, ]
pressure_GPa: -8.9721E-01
xred :
- [ -7.2690E-02, 0.0000E+00, 0.0000E+00, H]
- [ 7.2690E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -9.21468148E-03, -0.00000000E+00, -0.00000000E+00, ]
- [ 9.21468148E-03, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 9.21468148E-03, max: 9.21468148E-03, mean: 9.21468148E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.42692292
2 2.00000 1.42692292
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.26901415309239E-01 0.00000000000000E+00 0.00000000000000E+00
7.26901415309239E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-7.26901415309239E-02 0.00000000000000E+00 0.00000000000000E+00
7.26901415309239E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.21468E-03 5.32010E-03 (free atoms)
-9.21468147889329E-03 -0.00000000000000E+00 -0.00000000000000E+00
9.21468147889329E-03 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
9.21468147889329E-02 0.00000000000000E+00 0.00000000000000E+00
-9.21468147889329E-02 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11814096109354E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-9.56615E-04
Relative =-8.55907E-04
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1182837424476 -1.118E+00 3.386E-11 6.997E-03 7.957E-03 1.258E-03
ETOT 2 -1.1182854883276 -1.746E-06 3.759E-13 1.837E-04 9.001E-05 1.168E-03
ETOT 3 -1.1182855269948 -3.867E-08 3.303E-10 3.295E-05 7.806E-05 1.246E-03
ETOT 4 -1.1182855312527 -4.258E-09 2.342E-11 7.280E-07 1.912E-05 1.227E-03
ETOT 5 -1.1182855313061 -5.335E-11 4.435E-14 1.155E-08 1.119E-06 1.228E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.119E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.67541841E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.35326295E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.35326295E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -5.335E-11, res2: 1.155E-08, residm: 4.435E-14, diffor: 1.119E-06, }
etotal : -1.11828553E+00
entropy : 0.00000000E+00
fermie : -3.62339097E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.67541841E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.35326295E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.35326295E-05, ]
pressure_GPa: -1.0182E+00
xred :
- [ -7.4092E-02, 0.0000E+00, 0.0000E+00, H]
- [ 7.4092E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -1.22792030E-03, -0.00000000E+00, -0.00000000E+00, ]
- [ 1.22792030E-03, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 1.22792030E-03, max: 1.22792030E-03, mean: 1.22792030E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.41202535
2 2.00000 1.41202535
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.40916890172141E-01 0.00000000000000E+00 0.00000000000000E+00
7.40916890172141E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-7.40916890172141E-02 0.00000000000000E+00 0.00000000000000E+00
7.40916890172141E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.22792E-03 7.08940E-04 (free atoms)
-1.22792029692410E-03 -0.00000000000000E+00 -0.00000000000000E+00
1.22792029692410E-03 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.22792029692410E-02 0.00000000000000E+00 0.00000000000000E+00
-1.22792029692410E-02 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11828553130606E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.44570E-04
Relative =-1.29287E-04
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.1182882721555 -1.118E+00 7.742E-13 1.627E-04 1.156E-03 7.231E-05
ETOT 2 -1.1182883127611 -4.061E-08 8.582E-15 4.242E-06 1.532E-05 5.700E-05
ETOT 3 -1.1182883136634 -9.023E-10 7.671E-12 7.623E-07 1.190E-05 6.890E-05
At SCF step 3, forces are converged :
for the second time, max diff in force= 1.190E-05 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.86696979E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.35003068E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.35003068E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -9.023E-10, res2: 7.623E-07, residm: 7.671E-12, diffor: 1.190E-05, }
etotal : -1.11828831E+00
entropy : 0.00000000E+00
fermie : -3.61966725E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.86696979E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.35003068E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.35003068E-05, ]
pressure_GPa: -1.0363E+00
xred :
- [ -7.4307E-02, 0.0000E+00, 0.0000E+00, H]
- [ 7.4307E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -6.88974574E-05, -0.00000000E+00, -0.00000000E+00, ]
- [ 6.88974574E-05, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 6.88974574E-05, max: 6.88974574E-05, mean: 6.88974574E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.41060007
2 2.00000 1.41060007
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-7.43071691807383E-01 0.00000000000000E+00 0.00000000000000E+00
7.43071691807383E-01 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-7.43071691807383E-02 0.00000000000000E+00 0.00000000000000E+00
7.43071691807383E-02 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.88975E-05 3.97780E-05 (free atoms)
-6.88974573554729E-05 -0.00000000000000E+00 -0.00000000000000E+00
6.88974573554729E-05 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
6.88974573554729E-04 0.00000000000000E+00 0.00000000000000E+00
-6.88974573554729E-04 -0.00000000000000E+00 -0.00000000000000E+00
Total energy (etotal) [Ha]= -1.11828831366336E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.78236E-06
Relative =-2.48805E-06
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 6.8897E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 76.711E-13; max= 76.711E-13
reduced coordinates (array xred) for 2 atoms
-0.074307169181 0.000000000000 0.000000000000
0.074307169181 0.000000000000 0.000000000000
rms dE/dt= 3.9778E-04; max dE/dt= 6.8897E-04; dE/dt below (all hartree)
1 0.000688974574 0.000000000000 0.000000000000
2 -0.000688974574 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.39321660365288 0.00000000000000 0.00000000000000
2 0.39321660365288 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00006889745736 -0.00000000000000 -0.00000000000000
2 0.00006889745736 -0.00000000000000 -0.00000000000000
frms,max,avg= 3.9777966E-05 6.8897457E-05 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00354284940592 -0.00000000000000 -0.00000000000000
2 0.00354284940592 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.0454651E-03 3.5428494E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file tbase2_1o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.36197 Average Vxc (hartree)= -0.07525
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.36197
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 9.77499789727156E-01
hartree : 6.97314914001241E-01
xc : -6.25832290434768E-01
Ewald energy : 1.10201130894712E-01
psp_core : 1.41966018330111E-03
local_psp : -2.12633110264660E+00
non_local_psp : -1.52560415388399E-01
total_energy : -1.11828831366336E+00
total_energy_eV : -3.04301725692457E+01
band_energy : -7.23933449946625E-01
...
rms coord change= 2.4867E-03 atom, delta coord (reduced):
1 -0.004307169181 0.000000000000 0.000000000000
2 0.004307169181 0.000000000000 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.86696979E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.35003068E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.35003068E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.0363E+00 GPa]
- sigma(1 1)= 1.13770160E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 9.85612887E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 9.85612887E-01 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: 1, nkpt: 1, mband: 1, nsppol: 2, nspinor: 1, nspden: 2, mpw: 752, }
cutoff_energies: {ecut: 10.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 2.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.0000000E+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= 30 30 30
ecut(hartree)= 10.000 => boxcut(ratio)= 2.10744
3.54915046E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1503.000 1503.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 10, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -0.47392512431104 -4.739E-01 6.747E-06 4.683E+00
ETOT 2 -0.47392965590756 -4.532E-06 8.633E-13 1.597E-01
ETOT 3 -0.47393081420014 -1.158E-06 6.509E-09 1.777E-02
ETOT 4 -0.47393103574282 -2.215E-07 1.198E-09 4.999E-05
ETOT 5 -0.47393103688359 -1.141E-09 1.856E-12 2.009E-07
At SCF step 5, etot is converged :
for the second time, diff in etot= 1.141E-09 < toldfe= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.75098943E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.75098943E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.75098943E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -1.141E-09, res2: 2.009E-07, residm: 1.856E-12, diffor: null, }
etotal : -4.73931037E-01
entropy : 0.00000000E+00
fermie : -2.66611263E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.75098943E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.75098943E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.75098943E-05, ]
pressure_GPa: -5.1516E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.00000 0.705948 0.000000 0.705948 0.705948
---------------------------------------------------------------------
Sum: 0.705948 0.000000 0.705948 0.705948
Total magnetization (from the atomic spheres): 0.705948
Total magnetization (exact up - dn): 1.000000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.159E-13; max= 18.555E-13
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file tbase2_1o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.26661 Average Vxc (hartree)= -0.06841
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.26661
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.11113
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 4.14382372269276E-01
hartree : 1.50459020296560E-01
xc : -2.65640701207868E-01
Ewald energy : -1.41864873974033E-01
psp_core : 3.54915045825276E-04
local_psp : -5.80289532817019E-01
non_local_psp : -5.13322364963362E-02
total_energy : -4.73931036883594E-01
total_energy_eV : -1.28963193678073E+01
band_energy : -2.66611263131906E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.75098943E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.75098943E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.75098943E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.1516E-01 GPa]
- sigma(1 1)= 5.15158790E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.15158790E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.15158790E-01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 1.00794000E+00
bs_loband1 0
bs_loband2 0 0
diemac 2.00000000E+00
ecut 1.00000000E+01 Hartree
etotal1 -1.1182883137E+00
etotal2 -4.7393103688E-01
fcart1 -6.8897457355E-05 -0.0000000000E+00 -0.0000000000E+00
6.8897457355E-05 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
ionmov1 2
ionmov2 0
istwfk 2
ixc -1012
jdtset 1 2
kptopt 0
P mkmem 1
natom1 2
natom2 1
nband1 1
nband2 1 1
ndtset 2
ngfft 30 30 30
nkpt 1
nspden1 1
nspden2 2
nsppol1 1
nsppol2 2
nstep 10
nsym1 16
nsym2 48
ntime1 10
ntime2 1
ntypat 1
occ1 2.000000
occ2 1.000000
0.000000
occopt1 1
occopt2 2
optforces1 1
optforces2 2
spgroup1 123
spgroup2 221
spinat2 0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
strten1 3.8669697927E-05 3.3500306750E-05 3.3500306750E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 1.7509894313E-05 1.7509894313E-05 1.7509894313E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm2 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1
symrel1 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
symrel2 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
toldfe1 0.00000000E+00 Hartree
toldfe2 1.00000000E-06 Hartree
toldff1 5.00000000E-05
toldff2 0.00000000E+00
tolmxf1 5.00000000E-04
tolmxf2 5.00000000E-05
typat1 1 1
typat2 1
xangst1 -3.9321660365E-01 0.0000000000E+00 0.0000000000E+00
3.9321660365E-01 0.0000000000E+00 0.0000000000E+00
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart1 -7.4307169181E-01 0.0000000000E+00 0.0000000000E+00
7.4307169181E-01 0.0000000000E+00 0.0000000000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xred1 -7.4307169181E-02 0.0000000000E+00 0.0000000000E+00
7.4307169181E-02 0.0000000000E+00 0.0000000000E+00
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
znucl 1.00000
================================================================================
- 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] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [2] 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
-
- [3] Optimized norm-conserving Vanderbilt pseudopotentials.
- D.R. Hamann, Phys. Rev. B 88, 085117 (2013).
- Comment: Some pseudopotential generated using the ONCVPSP code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#hamann2013
-
- [4] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
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