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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_126/tsv6_126.abi
- output file -> tsv6_126.abo
- root for input files -> tsv6_126i
- root for output files -> tsv6_126o
Symmetries : space group R3 m (#160); Bravais hR (rhombohedral)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 6 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 91
mpw = 80 nfft = 1728 nkpt = 91
================================================================================
P This job should need less than 1.929 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.446 Mbytes ; DEN or POT disk file : 0.015 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 1.0530000000E+01 1.0530000000E+01 1.0530000000E+01 Bohr
amu 2.69815390E+01 7.49215900E+01
berryopt 6
ddamp 5.00000000E-02
dfield 1.20000000E-01 1.20000000E-01 1.20000000E-01
dilatmx 1.05000000E+00
ecut 2.80000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
efield 1.00000000E-03 1.00000000E-03 1.00000000E-03
- fftalg 512
ionmov 2
ixc 3
kpt -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -2.50000000E-01 3.33333333E-01
-8.33333333E-02 -2.50000000E-01 4.16666667E-01
-1.66666667E-01 -1.66666667E-01 4.16666667E-01
-8.33333333E-02 -1.66666667E-01 5.00000000E-01
-8.33333333E-02 -8.33333333E-02 -4.16666667E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-4.16666667E-01 -4.16666667E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 1.66666667E-01
-2.50000000E-01 -4.16666667E-01 2.50000000E-01
-1.66666667E-01 -4.16666667E-01 3.33333333E-01
-8.33333333E-02 -4.16666667E-01 4.16666667E-01
outvar_i_n : Printing only first 50 k-points.
kptrlatt 6 -6 6 -6 6 6 -6 -6 6
kptrlen 6.31800000E+01
maxestep 1.00000000E-03 Hartree
P mkmem 91
natom 2
nband 4
ngfft 12 12 12
nkpt 91
nstep 10
nsym 6
ntime 4
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000
optcell 2
optforces 1
polcen 1.00000000E+00 1.00000000E+00 1.00000000E+00
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 160
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
toldff 1.00000000E-07
typat 1 2
wtk 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
outvars : Printing only first 50 k-points.
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 13.00000 33.00000
================================================================================
chkinp: Checking input parameters for consistency.
chkinp : WARNING -
Constant unreduced D calculation with relaxation of cell parameters is allowed.
But we strongly recommend users to use reduced d calculation (berryopt=16)
with the relaxation of cell parameters, for internal consistency purpose.
For more information, please refer to "M. Stengel, N.A. Spaldin and D.Vanderbilt,
Nat. Phys., 5, 304,(2009)" and its supplementary notes.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 91, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 80, }
cutoff_energies: {ecut: 2.8, pawecutdg: -1.0, }
electrons: {nelect: 8.00000000E+00, 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)= 0.0000000 5.2650000 5.2650000 G(1)= -0.0949668 0.0949668 0.0949668
R(2)= 5.2650000 0.0000000 5.2650000 G(2)= 0.0949668 -0.0949668 0.0949668
R(3)= 5.2650000 5.2650000 0.0000000 G(3)= 0.0949668 0.0949668 -0.0949668
Unit cell volume ucvol= 2.9189397E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.087 => boxcut(ratio)= 2.03767
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/13al.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/13al.pspnc
- Troullier-Martins psp for element Al Thu Oct 27 17:31:05 EDT 1994
- 13.00000 3.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.657 11.889 1 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.829 2.761 1 2.2761078 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 2.2761078 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.09673076353074 0.12648111154518 1.01742091001718 rchrg,fchrg,qchrg
pspatm : epsatm= 0.22155260
--- l ekb(1:nproj) -->
0 2.540658
1 1.353815
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/PseudosTM_pwteter/33as.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_serial/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/33as.pspnc
- Troullier-Martins psp for element As Thu Oct 27 17:37:14 EDT 1994
- 33.00000 5.00000 940714 znucl, zion, pspdat
1 1 1 1 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 4.772 10.829 1 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 2.745 5.580 0 2.5306160 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.05731715564010 0.36322996461007 2.76014815959125 rchrg,fchrg,qchrg
pspatm : epsatm= 27.20579911
--- l ekb(1:nproj) -->
0 0.838751
pspatm: atomic psp has been read and splines computed
2.19418814E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 75.602 75.552
initberry: for direction 1, nkstr = 6, nstr = 144
initberry: for direction 2, nkstr = 6, nstr = 144
initberry: for direction 3, nkstr = 6, nstr = 144
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: (1/4) 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: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.057578573009 -1.006E+01 1.996E-02 8.408E-01 3.760E-03 3.760E-03
ETOT 2 -10.085420362875 -2.784E-02 4.727E-05 2.066E-02 2.026E-03 1.734E-03
ETOT 3 -10.085539259859 -1.189E-04 4.482E-05 1.217E-03 1.812E-04 1.916E-03
ETOT 4 -10.085579139541 -3.988E-05 3.811E-05 7.337E-05 2.415E-04 1.674E-03
ETOT 5 -10.085598035052 -1.890E-05 3.382E-05 4.159E-06 7.054E-05 1.604E-03
ETOT 6 -10.085610245249 -1.221E-05 3.120E-05 1.596E-06 6.614E-05 1.537E-03
ETOT 7 -10.085617286299 -7.041E-06 2.966E-05 4.270E-07 3.542E-05 1.502E-03
ETOT 8 -10.085621071075 -3.785E-06 2.875E-05 1.466E-07 1.090E-05 1.491E-03
ETOT 9 -10.085624798590 -3.728E-06 2.816E-05 8.542E-07 3.946E-05 1.452E-03
ETOT 10 -10.085625941912 -1.143E-06 2.788E-05 3.790E-07 3.455E-06 1.448E-03
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01583 0.01583 0.01583 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.324214580E-02
Ionic phase -7.500000000E-01
Total phase -7.367578542E-01
Translating Polarization by P0 for centrosymmetric cell: 1.0000000000
Remapping in [-1,1] 2.632421458E-01
Polarization 5.482744954E-03 (a.u. of charge)/bohr^2
Polarization 3.136939448E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01583 -0.01583 0.01583 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.324105773E-02
Ionic phase -7.500000000E-01
Total phase -7.367589423E-01
Translating Polarization by P0 for centrosymmetric cell: 1.0000000000
Remapping in [-1,1] 2.632410577E-01
Polarization 5.482722292E-03 (a.u. of charge)/bohr^2
Polarization 3.136926482E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01583 0.01583 -0.01583 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.323996939E-02
Ionic phase -7.500000000E-01
Total phase -7.367600306E-01
Translating Polarization by P0 for centrosymmetric cell: 1.0000000000
Remapping in [-1,1] 2.632399694E-01
Polarization 5.482699624E-03 (a.u. of charge)/bohr^2
Polarization 3.136913513E-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: 0.477648127E-03 0.477667753E-03 0.477687384E-03
Ionic: -0.270560574E-01 -0.270560574E-01 -0.270560574E-01
Total: 0.949633394E-02 0.949635357E-02 0.949637320E-02
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: 0.273285237E-01 0.273296466E-01 0.273307697E-01
Ionic: -0.154800587E+01 -0.154800587E+01 -0.154800587E+01
Total: 0.543330481E+00 0.543331604E+00 0.543332728E+00
Stress tensor under a constant electric displacement field:
Cartesian components of Maxwell stress tensor (hartree/bohr^3)
Maxstr(1 1)= -1.58815445E-09 Maxstr(3 2)= 3.17366698E-09
Maxstr(2 2)= -1.58639431E-09 Maxstr(3 1)= 3.17278654E-09
Maxstr(3 3)= -1.58463099E-09 Maxstr(2 1)= 3.17190525E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.89152513E-06 sigma(3 2)= 8.07316382E-06
sigma(2 2)= -3.89152513E-06 sigma(3 1)= 8.07316382E-06
sigma(3 3)= -3.89152513E-06 sigma(2 1)= 8.07316382E-06
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
maximum force difference= 3.455E-06 exceeds toldff= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.2650000, 5.2650000, ]
- [ 5.2650000, 0.0000000, 5.2650000, ]
- [ 5.2650000, 5.2650000, 0.0000000, ]
lattice_lengths: [ 7.44583, 7.44583, 7.44583, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.9189397E+02
convergence: {deltae: -1.143E-06, res2: 3.790E-07, residm: 2.788E-05, diffor: 3.455E-06, }
etotal : -1.00856259E+01
entropy : 0.00000000E+00
fermie : 9.11124457E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.89152513E-06, 8.07316382E-06, 8.07316382E-06, ]
- [ 8.07316382E-06, -3.89152513E-06, 8.07316382E-06, ]
- [ 8.07316382E-06, 8.07316382E-06, -3.89152513E-06, ]
pressure_GPa: 1.1449E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, As]
cartesian_forces: # hartree/bohr
- [ 1.44820312E-03, 1.44820312E-03, 1.44820312E-03, ]
- [ -1.44820312E-03, -1.44820312E-03, -1.44820312E-03, ]
force_length_stats: {min: 2.50836138E-03, max: 2.50836138E-03, mean: 2.50836138E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87693250
2 2.00000 2.43344842
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.63250000000000E+00 2.63250000000000E+00 2.63250000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.50000000000000E-01 2.50000000000000E-01 2.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.44820E-03 1.44820E-03 (free atoms)
1.44820311692949E-03 1.44820311692949E-03 1.44820311692949E-03
-1.44820311692949E-03 -1.44820311692949E-03 -1.44820311692949E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.52495788212675E-02 -1.52495788212675E-02 -1.52495788212675E-02
1.52495788212675E-02 1.52495788212675E-02 1.52495788212675E-02
Scale of Primitive Cell (acell) [bohr]
1.05300000000000E+01 1.05300000000000E+01 1.05300000000000E+01
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 5.26500000000000E+00 5.26500000000000E+00
5.26500000000000E+00 0.00000000000000E+00 5.26500000000000E+00
5.26500000000000E+00 5.26500000000000E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.91893969250000E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
7.44583440589434E+00 7.44583440589434E+00 7.44583440589434E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-3.89152512740923E-06 8.07316381974602E-06 8.07316381974588E-06
8.07316381974602E-06 -3.89152512740923E-06 8.07316381974639E-06
8.07316381974588E-06 8.07316381974639E-06 -3.89152512740966E-06
Total energy (etotal) [Ha]= -1.00856259419117E+01
--- Iteration: (2/4) 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: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.085610614601 -1.009E+01 2.766E-05 5.013E-04 1.734E-04 1.275E-03
ETOT 2 -10.085622688044 -1.207E-05 2.745E-05 7.057E-06 2.724E-04 1.002E-03
ETOT 3 -10.085629585772 -6.898E-06 2.629E-05 9.095E-07 5.887E-05 9.436E-04
ETOT 4 -10.085632158269 -2.572E-06 2.571E-05 8.270E-08 9.955E-06 9.336E-04
ETOT 5 -10.085633841256 -1.683E-06 2.536E-05 3.170E-08 9.786E-06 9.239E-04
ETOT 6 -10.085634864955 -1.024E-06 2.514E-05 1.506E-08 6.120E-06 9.177E-04
ETOT 7 -10.085635307377 -4.424E-07 2.501E-05 3.774E-08 9.198E-07 9.187E-04
ETOT 8 -10.085635977925 -6.705E-07 2.492E-05 2.495E-08 8.857E-06 9.098E-04
ETOT 9 -10.085636082958 -1.050E-07 2.488E-05 1.187E-09 8.272E-07 9.106E-04
ETOT 10 -10.085636211364 -1.284E-07 2.486E-05 4.761E-10 7.024E-07 9.099E-04
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01581 0.01583 0.01583 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.382427466E-02
Ionic phase -7.502750623E-01
Total phase -7.364507877E-01
Translating Polarization by P0 for centrosymmetric cell: 1.0000000000
Remapping in [-1,1] 2.635492123E-01
Polarization 5.489633134E-03 (a.u. of charge)/bohr^2
Polarization 3.140880504E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01583 -0.01581 0.01583 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.382387930E-02
Ionic phase -7.502750623E-01
Total phase -7.364511830E-01
Translating Polarization by P0 for centrosymmetric cell: 1.0000000000
Remapping in [-1,1] 2.635488170E-01
Polarization 5.489624899E-03 (a.u. of charge)/bohr^2
Polarization 3.140875792E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01583 0.01583 -0.01581 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.382348386E-02
Ionic phase -7.502750623E-01
Total phase -7.364515785E-01
Translating Polarization by P0 for centrosymmetric cell: 1.0000000000
Remapping in [-1,1] 2.635484215E-01
Polarization 5.489616662E-03 (a.u. of charge)/bohr^2
Polarization 3.140871079E-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: 0.498086738E-03 0.498093871E-03 0.498101006E-03
Ionic: -0.270334689E-01 -0.270334689E-01 -0.270334689E-01
Total: 0.949602853E-02 0.949603567E-02 0.949604280E-02
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: 0.284979139E-01 0.284983220E-01 0.284987302E-01
Ionic: -0.154671348E+01 -0.154671348E+01 -0.154671348E+01
Total: 0.543313008E+00 0.543313416E+00 0.543313824E+00
Stress tensor under a constant electric displacement field:
Cartesian components of Maxwell stress tensor (hartree/bohr^3)
Maxstr(1 1)= -1.43744011E-09 Maxstr(3 2)= 2.87396380E-09
Maxstr(2 2)= -1.43682968E-09 Maxstr(3 1)= 2.87365854E-09
Maxstr(3 3)= -1.43621773E-09 Maxstr(2 1)= 2.87335262E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.90985268E-06 sigma(3 2)= 3.03089780E-06
sigma(2 2)= -2.90985268E-06 sigma(3 1)= 3.03089780E-06
sigma(3 3)= -2.90985268E-06 sigma(2 1)= 3.03089780E-06
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
maximum force difference= 7.024E-07 exceeds toldff= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -0.0051006, 5.2630644, 5.2630644, ]
- [ 5.2630644, -0.0051006, 5.2630644, ]
- [ 5.2630644, 5.2630644, -0.0051006, ]
lattice_lengths: [ 7.44310, 7.44310, 7.44310, ]
lattice_angles: [ 60.064, 60.064, 60.064, ] # degrees, (23, 13, 12)
lattice_volume: 2.9199601E+02
convergence: {deltae: -1.284E-07, res2: 4.761E-10, residm: 2.486E-05, diffor: 7.024E-07, }
etotal : -1.00856362E+01
entropy : 0.00000000E+00
fermie : 9.08320364E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.90985268E-06, 3.03089780E-06, 3.03089780E-06, ]
- [ 3.03089780E-06, -2.90985268E-06, 3.03089780E-06, ]
- [ 3.03089780E-06, 3.03089780E-06, -2.90985268E-06, ]
pressure_GPa: 8.5611E-02
xred :
- [ 1.3753E-04, 1.3753E-04, 1.3753E-04, Al]
- [ 2.4986E-01, 2.4986E-01, 2.4986E-01, As]
cartesian_forces: # hartree/bohr
- [ 9.09929388E-04, 9.09929388E-04, 9.09929388E-04, ]
- [ -9.09929388E-04, -9.09929388E-04, -9.09929388E-04, ]
force_length_stats: {min: 1.57604393E-03, max: 1.57604393E-03, mean: 1.57604393E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87702432
2 2.00000 2.43394007
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.44696919877319E-03 1.44696919877319E-03 1.44696919877319E-03
2.62881005154751E+00 2.62881005154751E+00 2.62881005154751E+00
Reduced coordinates (xred)
1.37531160202231E-04 1.37531160202231E-04 1.37531160202231E-04
2.49862468839798E-01 2.49862468839798E-01 2.49862468839798E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.09929E-04 9.09929E-04 (free atoms)
9.09929388216064E-04 9.09929388216064E-04 9.09929388216064E-04
-9.09929388216064E-04 -9.09929388216064E-04 -9.09929388216064E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.57339264695467E-03 -9.57339264695467E-03 -9.57339264695468E-03
9.57339264695467E-03 9.57339264695467E-03 9.57339264695468E-03
Scale of Primitive Cell (acell) [bohr]
7.44309873667344E+00 7.44309873667344E+00 7.44309873667344E+00
Real space primitive translations (rprimd) [bohr]
-5.10062490131568E-03 5.26306435394322E+00 5.26306435394322E+00
5.26306435394322E+00 -5.10062490131568E-03 5.26306435394322E+00
5.26306435394322E+00 5.26306435394322E+00 -5.10062490131568E-03
Unitary Cell Volume (ucvol) [Bohr^3]= 2.91996007775408E+02
Angles (23,13,12)= [degrees]
6.00641123271023E+01 6.00641123271023E+01 6.00641123271023E+01
Lengths [Bohr]
7.44309873667344E+00 7.44309873667344E+00 7.44309873667344E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-2.90985268218023E-06 3.03089780062977E-06 3.03089780062952E-06
3.03089780062977E-06 -2.90985268218023E-06 3.03089780062946E-06
3.03089780062952E-06 3.03089780062946E-06 -2.90985268218023E-06
Total energy (etotal) [Ha]= -1.00856362113639E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.02695E-05
Relative =-1.01823E-06
--- Iteration: (3/4) 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: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.085607549112 -1.009E+01 2.479E-05 5.895E-04 2.544E-04 6.556E-04
ETOT 2 -10.085621524891 -1.398E-05 2.460E-05 6.288E-06 3.155E-04 3.400E-04
ETOT 3 -10.085629314852 -7.790E-06 2.329E-05 1.133E-06 6.948E-05 2.706E-04
ETOT 4 -10.085632329047 -3.014E-06 2.263E-05 1.476E-07 1.288E-05 2.577E-04
ETOT 5 -10.085634214930 -1.886E-06 2.222E-05 3.424E-08 1.069E-05 2.470E-04
ETOT 6 -10.085635414480 -1.200E-06 2.198E-05 1.937E-08 7.961E-06 2.390E-04
ETOT 7 -10.085635984778 -5.703E-07 2.183E-05 2.115E-08 5.680E-07 2.385E-04
ETOT 8 -10.085636670928 -6.862E-07 2.173E-05 3.247E-08 8.953E-06 2.295E-04
ETOT 9 -10.085636807900 -1.370E-07 2.169E-05 1.420E-09 7.919E-07 2.303E-04
ETOT 10 -10.085636966416 -1.585E-07 2.165E-05 1.059E-09 1.069E-06 2.292E-04
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01579 0.01582 0.01582 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.464951817E-02
Ionic phase -7.506728619E-01
Total phase -7.360233437E-01
Translating Polarization by P0 for centrosymmetric cell: 1.0000000000
Remapping in [-1,1] 2.639766563E-01
Polarization 5.497934340E-03 (a.u. of charge)/bohr^2
Polarization 3.145630019E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01582 -0.01579 0.01582 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.464937345E-02
Ionic phase -7.506728619E-01
Total phase -7.360234884E-01
Translating Polarization by P0 for centrosymmetric cell: 1.0000000000
Remapping in [-1,1] 2.639765116E-01
Polarization 5.497931326E-03 (a.u. of charge)/bohr^2
Polarization 3.145628295E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01582 0.01582 -0.01579 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.464922866E-02
Ionic phase -7.506728619E-01
Total phase -7.360236332E-01
Translating Polarization by P0 for centrosymmetric cell: 1.0000000000
Remapping in [-1,1] 2.639763668E-01
Polarization 5.497928311E-03 (a.u. of charge)/bohr^2
Polarization 3.145626569E-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: 0.527168084E-03 0.527170695E-03 0.527173307E-03
Ionic: -0.270136287E-01 -0.270136287E-01 -0.270136287E-01
Total: 0.949942628E-02 0.949942889E-02 0.949943150E-02
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: 0.301617962E-01 0.301619456E-01 0.301620950E-01
Ionic: -0.154557832E+01 -0.154557832E+01 -0.154557832E+01
Total: 0.543507409E+00 0.543507558E+00 0.543507708E+00
Stress tensor under a constant electric displacement field:
Cartesian components of Maxwell stress tensor (hartree/bohr^3)
Maxstr(1 1)= -1.26496452E-09 Maxstr(3 2)= 2.52961605E-09
Maxstr(2 2)= -1.26475610E-09 Maxstr(3 1)= 2.52951184E-09
Maxstr(3 3)= -1.26454697E-09 Maxstr(2 1)= 2.52940728E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.38688113E-06 sigma(3 2)= -2.64982772E-06
sigma(2 2)= -1.38688113E-06 sigma(3 1)= -2.64982772E-06
sigma(3 3)= -1.38688113E-06 sigma(2 1)= -2.64982772E-06
scprqt: WARNING -
nstep= 10 was not enough SCF cycles to converge;
maximum force difference= 1.069E-06 exceeds toldff= 1.000E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -0.0096617, 5.2618345, 5.2618345, ]
- [ 5.2618345, -0.0096617, 5.2618345, ]
- [ 5.2618345, 5.2618345, -0.0096617, ]
lattice_lengths: [ 7.44136, 7.44136, 7.44136, ]
lattice_angles: [ 60.121, 60.121, 60.121, ] # degrees, (23, 13, 12)
lattice_volume: 2.9217030E+02
convergence: {deltae: -1.585E-07, res2: 1.059E-09, residm: 2.165E-05, diffor: 1.069E-06, }
etotal : -1.00856370E+01
entropy : 0.00000000E+00
fermie : 9.08305188E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.38688113E-06, -2.64982772E-06, -2.64982772E-06, ]
- [ -2.64982772E-06, -1.38688113E-06, -2.64982772E-06, ]
- [ -2.64982772E-06, -2.64982772E-06, -1.38688113E-06, ]
pressure_GPa: 4.0803E-02
xred :
- [ 3.3643E-04, 3.3643E-04, 3.3643E-04, Al]
- [ 2.4966E-01, 2.4966E-01, 2.4966E-01, As]
cartesian_forces: # hartree/bohr
- [ 2.29222898E-04, 2.29222898E-04, 2.29222898E-04, ]
- [ -2.29222898E-04, -2.29222898E-04, -2.29222898E-04, ]
force_length_stats: {min: 3.97025706E-04, max: 3.97025706E-04, mean: 3.97025706E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87719552
2 2.00000 2.43476836
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
3.53723728017533E-03 3.53723728017533E-03 3.53723728017533E-03
2.62496460308056E+00 2.62496460308056E+00 2.62496460308056E+00
Reduced coordinates (xred)
3.36430930526749E-04 3.36430930526749E-04 3.36430930526749E-04
2.49663569069473E-01 2.49663569069473E-01 2.49663569069473E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.29223E-04 2.29223E-04 (free atoms)
2.29222898496011E-04 2.29222898496011E-04 2.29222898496011E-04
-2.29222898496011E-04 -2.29222898496011E-04 -2.29222898496011E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.41005124219835E-03 -2.41005124219835E-03 -2.41005124219835E-03
2.41005124219835E-03 2.41005124219835E-03 2.41005124219835E-03
Scale of Primitive Cell (acell) [bohr]
7.44136399594244E+00 7.44136399594244E+00 7.44136399594244E+00
Real space primitive translations (rprimd) [bohr]
-9.66165392919737E-03 5.26183450768607E+00 5.26183450768607E+00
5.26183450768607E+00 -9.66165392919737E-03 5.26183450768607E+00
5.26183450768607E+00 5.26183450768607E+00 -9.66165392919737E-03
Unitary Cell Volume (ucvol) [Bohr^3]= 2.92170299679876E+02
Angles (23,13,12)= [degrees]
6.01214617431096E+01 6.01214617431096E+01 6.01214617431096E+01
Lengths [Bohr]
7.44136399594244E+00 7.44136399594244E+00 7.44136399594244E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.38688112894881E-06 -2.64982772028000E-06 -2.64982772027991E-06
-2.64982772028000E-06 -1.38688112894881E-06 -2.64982772027996E-06
-2.64982772027991E-06 -2.64982772027996E-06 -1.38688112894924E-06
Total energy (etotal) [Ha]= -1.00856369664156E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.55052E-07
Relative =-7.48641E-08
--- Iteration: (4/4) 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: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -10.085634458945 -1.009E+01 2.163E-05 1.053E-05 4.886E-05 1.804E-04
ETOT 2 -10.085635644611 -1.186E-06 2.164E-05 3.588E-07 1.600E-05 1.644E-04
ETOT 3 -10.085637032318 -1.388E-06 2.139E-05 5.365E-08 1.151E-05 1.528E-04
ETOT 4 -10.085637658436 -6.261E-07 2.125E-05 4.115E-09 2.687E-06 1.502E-04
ETOT 5 -10.085638089360 -4.309E-07 2.116E-05 3.016E-09 3.078E-06 1.471E-04
ETOT 6 -10.085638338251 -2.489E-07 2.111E-05 1.087E-09 1.547E-06 1.455E-04
ETOT 7 -10.085638457227 -1.190E-07 2.108E-05 1.440E-09 5.540E-09 1.455E-04
ETOT 8 -10.085638606958 -1.497E-07 2.106E-05 1.018E-09 1.946E-06 1.436E-04
ETOT 9 -10.085638645893 -3.894E-08 2.105E-05 1.858E-10 5.582E-08 1.435E-04
ETOT 10 -10.085638672067 -2.617E-08 2.104E-05 2.012E-12 3.749E-08 1.435E-04
At SCF step 10, forces are converged :
for the second time, max diff in force= 3.749E-08 < toldff= 1.000E-07
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
-0.01580 0.01582 0.01582 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.473660558E-02
Ionic phase -7.507692960E-01
Total phase -7.360326905E-01
Translating Polarization by P0 for centrosymmetric cell: 1.0000000000
Remapping in [-1,1] 2.639673095E-01
Polarization 5.496597004E-03 (a.u. of charge)/bohr^2
Polarization 3.144864865E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.16667 0.00000 (in reduced coordinates)
0.01582 -0.01580 0.01582 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.473655276E-02
Ionic phase -7.507692960E-01
Total phase -7.360327433E-01
Translating Polarization by P0 for centrosymmetric cell: 1.0000000000
Remapping in [-1,1] 2.639672567E-01
Polarization 5.496595904E-03 (a.u. of charge)/bohr^2
Polarization 3.144864236E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
0.00000 0.00000 0.16667 (in reduced coordinates)
0.01582 0.01582 -0.01580 (in cartesian coordinates - atomic units)
Number of strings: 144
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.473649992E-02
Ionic phase -7.507692960E-01
Total phase -7.360327961E-01
Translating Polarization by P0 for centrosymmetric cell: 1.0000000000
Remapping in [-1,1] 2.639672039E-01
Polarization 5.496594804E-03 (a.u. of charge)/bohr^2
Polarization 3.144863607E-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: 0.530346949E-03 0.530347902E-03 0.530348855E-03
Ionic: -0.270191359E-01 -0.270191359E-01 -0.270191359E-01
Total: 0.949981105E-02 0.949981200E-02 0.949981296E-02
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: 0.303436742E-01 0.303437287E-01 0.303437832E-01
Ionic: -0.154589341E+01 -0.154589341E+01 -0.154589341E+01
Total: 0.543529423E+00 0.543529478E+00 0.543529532E+00
Stress tensor under a constant electric displacement field:
Cartesian components of Maxwell stress tensor (hartree/bohr^3)
Maxstr(1 1)= -1.22939916E-09 Maxstr(3 2)= 2.45868601E-09
Maxstr(2 2)= -1.22932443E-09 Maxstr(3 1)= 2.45864864E-09
Maxstr(3 3)= -1.22924928E-09 Maxstr(2 1)= 2.45861107E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.11665069E-07 sigma(3 2)= -2.73539711E-06
sigma(2 2)= -8.11665069E-07 sigma(3 1)= -2.73539711E-06
sigma(3 3)= -8.11665069E-07 sigma(2 1)= -2.73539711E-06
--- !ResultsGS
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -0.0085437, 5.2627538, 5.2627538, ]
- [ 5.2627538, -0.0085437, 5.2627538, ]
- [ 5.2627538, 5.2627538, -0.0085437, ]
lattice_lengths: [ 7.44266, 7.44266, 7.44266, ]
lattice_angles: [ 60.107, 60.107, 60.107, ] # degrees, (23, 13, 12)
lattice_volume: 2.9223042E+02
convergence: {deltae: -2.617E-08, res2: 2.012E-12, residm: 2.104E-05, diffor: 3.749E-08, }
etotal : -1.00856387E+01
entropy : 0.00000000E+00
fermie : 9.08480948E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.11665069E-07, -2.73539711E-06, -2.73539711E-06, ]
- [ -2.73539711E-06, -8.11665069E-07, -2.73539711E-06, ]
- [ -2.73539711E-06, -2.73539711E-06, -8.11665069E-07, ]
pressure_GPa: 2.3880E-02
xred :
- [ 3.8465E-04, 3.8465E-04, 3.8465E-04, Al]
- [ 2.4962E-01, 2.4962E-01, 2.4962E-01, As]
cartesian_forces: # hartree/bohr
- [ 1.43500017E-04, 1.43500017E-04, 1.43500017E-04, ]
- [ -1.43500017E-04, -1.43500017E-04, -1.43500017E-04, ]
force_length_stats: {min: 2.48549320E-04, max: 2.48549320E-04, mean: 2.48549320E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87726006
2 2.00000 2.43504459
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
4.04532929351391E-03 4.04532929351391E-03 4.04532929351391E-03
2.62519561934355E+00 2.62519561934355E+00 2.62519561934355E+00
Reduced coordinates (xred)
3.84648019384730E-04 3.84648019384730E-04 3.84648019384730E-04
2.49615351980615E-01 2.49615351980615E-01 2.49615351980615E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.43500E-04 1.43500E-04 (free atoms)
1.43500016656447E-04 1.43500016656447E-04 1.43500016656447E-04
-1.43500016656447E-04 -1.43500016656447E-04 -1.43500016656447E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.50918447969292E-03 -1.50918447969292E-03 -1.50918447969292E-03
1.50918447969292E-03 1.50918447969292E-03 1.50918447969292E-03
Scale of Primitive Cell (acell) [bohr]
7.44266263363509E+00 7.44266263363509E+00 7.44266263363509E+00
Real space primitive translations (rprimd) [bohr]
-8.54370705731491E-03 5.26275375080279E+00 5.26275375080279E+00
5.26275375080279E+00 -8.54370705731491E-03 5.26275375080279E+00
5.26275375080279E+00 5.26275375080279E+00 -8.54370705731491E-03
Unitary Cell Volume (ucvol) [Bohr^3]= 2.92230423118595E+02
Angles (23,13,12)= [degrees]
6.01073906047680E+01 6.01073906047680E+01 6.01073906047680E+01
Lengths [Bohr]
7.44266263363509E+00 7.44266263363509E+00 7.44266263363509E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-8.11665069362730E-07 -2.73539710870946E-06 -2.73539710870924E-06
-2.73539710870946E-06 -8.11665069362730E-07 -2.73539710870963E-06
-2.73539710870924E-06 -2.73539710870963E-06 -8.11665069362297E-07
Total energy (etotal) [Ha]= -1.00856386720671E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.70565E-06
Relative =-1.69117E-07
fconv : WARNING -
ntime= 4 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 2.7354E-04 > tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.282E-07; max= 21.041E-06
reduced coordinates (array xred) for 2 atoms
0.000384648019 0.000384648019 0.000384648019
0.249615351981 0.249615351981 0.249615351981
rms dE/dt= 1.5092E-03; max dE/dt= 1.5120E-03; dE/dt below (all hartree)
1 -0.001506403017 -0.001506403017 -0.001506403017
2 0.001511965942 0.001511965942 0.001511965942
cartesian coordinates (angstrom) at end:
1 0.00214069606337 0.00214069606337 0.00214069606337
2 1.38919368984692 1.38919368984692 1.38919368984692
cartesian forces (hartree/bohr) at end:
1 0.00014350001666 0.00014350001666 0.00014350001666
2 -0.00014350001666 -0.00014350001666 -0.00014350001666
frms,max,avg= 1.4350002E-04 1.4350002E-04 -2.645E-07 -2.645E-07 -2.645E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00737906692459 0.00737906692459 0.00737906692459
2 -0.00737906692459 -0.00737906692459 -0.00737906692459
frms,max,avg= 7.3790669E-03 7.3790669E-03 -1.360E-05 -1.360E-05 -1.360E-05 e/A
length scales= 7.442662633635 7.442662633635 7.442662633635 bohr
= 3.938487436944 3.938487436944 3.938487436944 angstroms
prteigrs : about to open file tsv6_126o_EIG
Fermi (or HOMO) energy (hartree) = 0.09085 Average Vxc (hartree)= -0.34846
Eigenvalues (hartree) for nkpt= 91 k points:
kpt# 1, nband= 4, wtk= 0.01389, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.34048 0.02810 0.07384 0.07850
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.91746859911262E+00
hartree : 7.61494248836554E-01
xc : -4.34886877971568E+00
Ewald energy : -8.54095301353352E+00
psp_core : 7.50841788884079E-01
local_psp : -2.29482061662336E+00
non_local_psp : 6.69185557718730E-01
electric : 1.35432534957278E-05
kohn_sham : -1.00856522153206E+01
total_energy : -1.00856386720671E+01
total_energy_eV : -2.74444185378878E+02
band_energy : -6.50661671801928E-01
...
Constant unreduced D calculation - final values:
(a. u.)
e: 1.377832644E-03 1.377790865E-03 1.377748855E-03
p: 2.639673095E-01 2.639672567E-01 2.639672039E-01
d: 2.653422638E-01 2.653422638E-01 2.653422638E-01
e + p: 2.653451422E-01 2.653450476E-01 2.653449527E-01
ebar: 6.553175305E-03 6.553125385E-03 6.553075189E-03
pbar: 1.255495833E+00 1.255495770E+00 1.255495707E+00
dbar: 1.262035655E+00 1.262035655E+00 1.262035655E+00
eba+pba: 1.262049008E+00 1.262048895E+00 1.262048782E+00
E: 6.230910023E-04 6.231004724E-04 6.231099950E-04
P: 9.499811052E-03 9.499812005E-03 9.499812958E-03
D: 1.200000000E-01 1.200000000E-01 1.200000000E-01
E+4*pi*P: 1.200012375E-01 1.200012589E-01 1.200012804E-01
(S.I.), that is V/m for E, and C/m^2 for P and D
- E: 3.204062490E+08 3.204111187E+08 3.204160154E+08
P: 5.435294235E-01 5.435294780E-01 5.435295325E-01
D: 5.463607264E-01 5.463607264E-01 5.463607264E-01
eps0*E+P: 5.463663606E-01 5.463664582E-01 5.463665561E-01
Please check: COMMENT -
As a rough estimate,
to be below the critical field, the bandgap of your system
should be larger than 1.07 eV.
--------------------------------------------------------------------------------
rms coord change= 3.8465E-04 atom, delta coord (reduced):
1 0.000384648019 0.000384648019 0.000384648019
2 -0.000384648019 -0.000384648019 -0.000384648019
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.11665069E-07 sigma(3 2)= -2.73539711E-06
sigma(2 2)= -8.11665069E-07 sigma(3 1)= -2.73539711E-06
sigma(3 3)= -8.11665069E-07 sigma(2 1)= -2.73539711E-06
-Cartesian components of stress tensor (GPa) [Pressure= 2.3880E-02 GPa]
- sigma(1 1)= -2.38800068E-02 sigma(3 2)= -8.04781479E-02
- sigma(2 2)= -2.38800068E-02 sigma(3 1)= -8.04781479E-02
- sigma(3 3)= -2.38800068E-02 sigma(2 1)= -8.04781479E-02
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.4426626336E+00 7.4426626336E+00 7.4426626336E+00 Bohr
amu 2.69815390E+01 7.49215900E+01
berryopt 6
ddamp 5.00000000E-02
dfield 1.20000000E-01 1.20000000E-01 1.20000000E-01
dilatmx 1.05000000E+00
ecut 2.80000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
efield 1.00000000E-03 1.00000000E-03 1.00000000E-03
etotal -1.0085638672E+01
fcart 1.4350001666E-04 1.4350001666E-04 1.4350001666E-04
-1.4350001666E-04 -1.4350001666E-04 -1.4350001666E-04
- fftalg 512
ionmov 2
ixc 3
kpt -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -8.33333333E-02 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -1.66666667E-01 8.33333333E-02
-8.33333333E-02 -1.66666667E-01 1.66666667E-01
-8.33333333E-02 -8.33333333E-02 2.50000000E-01
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-2.50000000E-01 -2.50000000E-01 8.33333333E-02
-1.66666667E-01 -2.50000000E-01 1.66666667E-01
-8.33333333E-02 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -1.66666667E-01 2.50000000E-01
-8.33333333E-02 -1.66666667E-01 3.33333333E-01
-8.33333333E-02 -8.33333333E-02 4.16666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-3.33333333E-01 -3.33333333E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 1.66666667E-01
-1.66666667E-01 -3.33333333E-01 2.50000000E-01
-8.33333333E-02 -3.33333333E-01 3.33333333E-01
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-1.66666667E-01 -2.50000000E-01 3.33333333E-01
-8.33333333E-02 -2.50000000E-01 4.16666667E-01
-1.66666667E-01 -1.66666667E-01 4.16666667E-01
-8.33333333E-02 -1.66666667E-01 5.00000000E-01
-8.33333333E-02 -8.33333333E-02 -4.16666667E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-4.16666667E-01 -4.16666667E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 1.66666667E-01
-2.50000000E-01 -4.16666667E-01 2.50000000E-01
-1.66666667E-01 -4.16666667E-01 3.33333333E-01
-8.33333333E-02 -4.16666667E-01 4.16666667E-01
outvar_i_n : Printing only first 50 k-points.
kptrlatt 6 -6 6 -6 6 6 -6 -6 6
kptrlen 6.31800000E+01
maxestep 1.00000000E-03 Hartree
P mkmem 91
natom 2
nband 4
ngfft 12 12 12
nkpt 91
nstep 10
nsym 6
ntime 4
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000
optcell 2
optforces 1
polcen 1.00000000E+00 1.00000000E+00 1.00000000E+00
rprim -1.1479368981E-03 7.0710631529E-01 7.0710631529E-01
7.0710631529E-01 -1.1479368981E-03 7.0710631529E-01
7.0710631529E-01 7.0710631529E-01 -1.1479368981E-03
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 160
strten -8.1166506936E-07 -8.1166506936E-07 -8.1166506936E-07
-2.7353971087E-06 -2.7353971087E-06 -2.7353971087E-06
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 0 1 0 1 0
0 1 0 0 0 1 1 0 0 0 1 0 1 0 0 0 0 1
0 0 1 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0
toldff 1.00000000E-07
typat 1 2
wtk 0.01389 0.00694 0.01389 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.01389 0.00694 0.01389
0.01389 0.01389 0.00694 0.01389 0.01389 0.00694
0.01389 0.00694 0.01389 0.01389 0.01389 0.01389
0.01389 0.01389 0.01389 0.00694 0.01389 0.01389
0.01389 0.01389
outvars : Printing only first 50 k-points.
xangst 2.1406960634E-03 2.1406960634E-03 2.1406960634E-03
1.3891936898E+00 1.3891936898E+00 1.3891936898E+00
xcart 4.0453292935E-03 4.0453292935E-03 4.0453292935E-03
2.6251956193E+00 2.6251956193E+00 2.6251956193E+00
xred 3.8464801938E-04 3.8464801938E-04 3.8464801938E-04
2.4961535198E-01 2.4961535198E-01 2.4961535198E-01
znucl 13.00000 33.00000
================================================================================
- Total cpu time (s,m,h): 14.0 0.23 0.004
- Total wall clock time (s,m,h): 15.0 0.25 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 = 14.0, wall_time = 15.0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 2.270 16.3 2.298 15.3 81633 -1.00 0.99 0.99
- nonlop(apply) 0.604 4.3 0.606 4.0 81633 -1.00 1.00 1.00
- getghc(/=fourXX,nonlop,fock_XX) 0.520 3.7 0.532 3.5 -1 -1.00 0.98 0.98
- projbd 0.349 2.5 0.313 2.1 128322 -1.00 1.12 1.12
- pspini 0.284 2.0 0.284 1.9 1 -1.00 1.00 1.00
- vtowfk(ssdiag) 0.263 1.9 0.268 1.8 -1 -1.00 0.98 0.98
- fourwf%(den) 0.243 1.7 0.255 1.7 14560 -1.00 0.95 0.95
- timing timab 0.114 0.8 0.114 0.8 10 -1.00 1.00 1.00
- vtowfk(contrib) 0.111 0.8 0.469 3.1 3640 -1.00 0.24 0.24
- nonlop(forces) 0.108 0.8 0.098 0.7 14560 -1.00 1.10 1.10
- initberry 0.081 0.6 0.081 0.5 1 -1.00 1.00 1.00
- others (149) 0.345 2.5 0.535 3.6 -1 -1.00 0.64 0.64
-<END_TIMER>
-
- subtotal 5.294 37.9 5.853 39.0 0.90 0.90
- 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 = 14.0, wall_time = 15.0
-
- routine cpu % wall % number of calls Gflops Speedup Efficacity
- (-1=no count)
- fourwf%(pot) 2.270 16.3 2.298 15.3 81633 -1.00 0.99 0.99
- nonlop(apply) 0.604 4.3 0.606 4.0 81633 -1.00 1.00 1.00
- getghc(/=fourXX,nonlop,fock_XX) 0.520 3.7 0.532 3.5 -1 -1.00 0.98 0.98
- projbd 0.349 2.5 0.313 2.1 128322 -1.00 1.12 1.12
- pspini 0.284 2.0 0.284 1.9 1 -1.00 1.00 1.00
- vtowfk(ssdiag) 0.263 1.9 0.268 1.8 -1 -1.00 0.98 0.98
- fourwf%(den) 0.243 1.7 0.255 1.7 14560 -1.00 0.95 0.95
- timing timab 0.114 0.8 0.114 0.8 10 -1.00 1.00 1.00
- vtowfk(contrib) 0.111 0.8 0.469 3.1 3640 -1.00 0.24 0.24
- nonlop(forces) 0.108 0.8 0.098 0.7 14560 -1.00 1.10 1.10
- initberry 0.081 0.6 0.081 0.5 1 -1.00 1.00 1.00
- others (149) 0.345 2.5 0.535 3.6 -1 -1.00 0.64 0.64
-<END_TIMER>
- subtotal 5.294 37.9 5.853 39.0 0.90 0.90
================================================================================
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= 14.0 wall= 15.0
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Calculation completed.
.Delivered 365 WARNINGs and 5 COMMENTs to log file.
+Overall time at end (sec) : cpu= 14.0 wall= 15.0
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