scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/tutorespfn/Refs/tnlo_1.abo

1049 lines
52 KiB
Plaintext
Raw Permalink Blame History

.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 19h04 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorespfn_tnlo_1/tnlo_1.abi
- output file -> tnlo_1.abo
- root for input files -> tnlo_1i
- root for output files -> tnlo_1o
Symmetries : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 2501 ntypat = 2
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 28
mpw = 80 nfft = 1728 nkpt = 28
================================================================================
P This job should need less than 1.900 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.139 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 3.09737620E+01 2.69815390E+01
dilatmx 1.05000000E+00
ecut 2.80000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 512
ionmov 2
ixc -1012
kpt -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-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
-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
-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
-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
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kptrlatt 6 -6 6 -6 6 6 -6 -6 6
kptrlen 6.31800000E+01
P mkmem 28
natom 2
nband 4
ngfft 12 12 12
nkpt 28
nstep 8
nsym 24
ntime 100
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000
optcell 2
prtden 0
prteig 0
prtwf 0
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 216
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
tolmxf 5.00000000E-06
tolvrs 1.00000000E-15
typat 1 2
wtk 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
xangst 1.3930590016E+00 1.3930590016E+00 1.3930590016E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xcart 2.6325000000E+00 2.6325000000E+00 2.6325000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xred 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
znucl 15.00000 13.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 28, 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, }
...
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_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/P.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/P.psp8
- P ONCVPSP-3.3.0 r_core= 1.46089 1.55067 1.70594
- 15.00000 5.00000 171102 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 7.03163490
--- l ekb(1:nproj) -->
0 6.795192 1.078292
1 3.452929 0.907117
2 -3.024864 -0.802189
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_nc_sr_04_pw_std_psp8/Al.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/Al.psp8
- Al ONCVPSP-3.3.0 r_core= 1.76802 1.76802 1.70587
- 13.00000 3.00000 171102 znucl, zion, pspdat
8 -1012 2 4 600 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
5.99000000000000 5.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
nproj 2 2 2
extension_switch 1
pspatm : epsatm= 0.57439192
--- l ekb(1:nproj) -->
0 5.725870 0.726131
1 6.190420 0.914022
2 -4.229503 -0.925599
pspatm: atomic psp has been read and splines computed
6.08482146E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 75.602 75.552
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/100) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -9.1068532690509 -9.107E+00 1.472E-03 2.547E-01
ETOT 2 -9.1074858332609 -6.326E-04 4.657E-10 1.183E-02
ETOT 3 -9.1075070368412 -2.120E-05 1.271E-07 8.780E-04
ETOT 4 -9.1075090772243 -2.040E-06 6.882E-09 4.862E-05
ETOT 5 -9.1075091607817 -8.356E-08 3.087E-10 1.105E-06
ETOT 6 -9.1075091622759 -1.494E-09 3.681E-12 1.116E-08
ETOT 7 -9.1075091622939 -1.798E-11 4.980E-14 3.286E-10
ETOT 8 -9.1075091622945 -5.755E-13 3.164E-15 2.195E-12
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.72064953E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.72064953E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 3.72064953E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
potential residual= 2.195E-12 exceeds tolvrs= 1.000E-15
--- !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: -5.755E-13, res2: 2.195E-12, residm: 3.164E-15, diffor: null, }
etotal : -9.10750916E+00
entropy : 0.00000000E+00
fermie : 1.26345066E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.72064953E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.72064953E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 3.72064953E-04, ]
pressure_GPa: -1.0947E+01
xred :
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, P]
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
cartesian_forces: # hartree/bohr
- [ 1.99774841E-31, 2.99662262E-31, -5.99324524E-31, ]
- [ -1.99774841E-31, -2.99662262E-31, 5.99324524E-31, ]
force_length_stats: {min: 6.99211945E-31, max: 6.99211945E-31, mean: 6.99211945E-31, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.51311903
2 2.00000 0.77554077
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.63250000000000E+00 2.63250000000000E+00 2.63250000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
2.50000000000000E-01 2.50000000000000E-01 2.50000000000000E-01
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.99325E-31 4.03690E-31 (free atoms)
1.99774841461478E-31 2.99662262192217E-31 -5.99324524384434E-31
-1.99774841461478E-31 -2.99662262192217E-31 5.99324524384434E-31
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.57772181044202E-30 2.10362908058937E-30 -2.62953635073671E-30
-1.57772181044202E-30 -2.10362908058937E-30 2.62953635073671E-30
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]
3.72064953366169E-04 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 3.72064953366169E-04 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 3.72064953366169E-04
Total energy (etotal) [Ha]= -9.10750916229450E+00
--- Iteration: ( 2/100) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -9.1104385354269 -9.110E+00 2.598E-05 7.265E-02
ETOT 2 -9.1107369453736 -2.984E-04 1.151E-10 3.057E-03
ETOT 3 -9.1107451014655 -8.156E-06 3.149E-08 3.050E-04
ETOT 4 -9.1107457546621 -6.532E-07 2.548E-09 2.034E-06
ETOT 5 -9.1107457573892 -2.727E-09 1.297E-11 2.101E-08
ETOT 6 -9.1107457574131 -2.384E-11 7.457E-14 8.256E-10
ETOT 7 -9.1107457574144 -1.322E-12 5.358E-15 3.193E-12
ETOT 8 -9.1107457574144 -8.882E-15 2.254E-17 2.243E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.94538013E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.94538013E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.94538013E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
potential residual= 2.243E-14 exceeds tolvrs= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.2062323, 5.2062323, ]
- [ 5.2062323, 0.0000000, 5.2062323, ]
- [ 5.2062323, 5.2062323, 0.0000000, ]
lattice_lengths: [ 7.36272, 7.36272, 7.36272, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.8222835E+02
convergence: {deltae: -8.882E-15, res2: 2.243E-14, residm: 2.254E-17, diffor: null, }
etotal : -9.11074576E+00
entropy : 0.00000000E+00
fermie : 1.35733011E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.94538013E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.94538013E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.94538013E-04, ]
pressure_GPa: -8.6656E+00
xred :
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, P]
- [ 4.7430E-32, 6.6402E-32, -1.0435E-31, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -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 density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.46520060
2 2.00000 0.76684441
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.60311617030791E+00 2.60311617030791E+00 2.60311617030791E+00
-1.97544964949315E-31 -2.96317447423973E-31 5.92634894847945E-31
Reduced coordinates (xred)
2.50000000000000E-01 2.50000000000000E-01 2.50000000000000E-01
4.74299243735703E-32 6.64018941229984E-32 -1.04345833621855E-31
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.36272438496430E+00 7.36272438496430E+00 7.36272438496430E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 5.20623234061581E+00 5.20623234061581E+00
5.20623234061581E+00 0.00000000000000E+00 5.20623234061581E+00
5.20623234061581E+00 5.20623234061581E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.82228347298233E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
7.36272438496430E+00 7.36272438496430E+00 7.36272438496430E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
2.94538012936021E-04 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 2.94538012936020E-04 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 2.94538012936021E-04
Total energy (etotal) [Ha]= -9.11074575741442E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.23660E-03
Relative =-3.55313E-04
--- Iteration: ( 3/100) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -9.1119233512512 -9.112E+00 1.309E-02 6.641E-01
ETOT 2 -9.1144247129781 -2.501E-03 1.388E-09 2.331E-02
ETOT 3 -9.1144767528442 -5.204E-05 1.841E-07 1.933E-03
ETOT 4 -9.1144805630756 -3.810E-06 1.521E-08 1.106E-05
ETOT 5 -9.1144805761352 -1.306E-08 6.594E-11 1.368E-07
ETOT 6 -9.1144805763112 -1.760E-10 7.488E-13 3.808E-09
ETOT 7 -9.1144805763174 -6.205E-12 2.869E-14 2.301E-11
ETOT 8 -9.1144805763175 -1.137E-13 4.654E-16 1.616E-13
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.27174826E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.27174826E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.27174826E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
potential residual= 1.616E-13 exceeds tolvrs= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.0144803, 5.0144803, ]
- [ 5.0144803, 0.0000000, 5.0144803, ]
- [ 5.0144803, 5.0144803, 0.0000000, ]
lattice_lengths: [ 7.09155, 7.09155, 7.09155, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.5217834E+02
convergence: {deltae: -1.137E-13, res2: 1.616E-13, residm: 4.654E-16, diffor: null, }
etotal : -9.11448058E+00
entropy : 0.00000000E+00
fermie : 1.70150488E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.27174826E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.27174826E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -8.27174826E-05, ]
pressure_GPa: 2.4336E+00
xred :
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, P]
- [ 4.7430E-32, 6.6402E-32, -1.0435E-31, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -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 density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.57740735
2 2.00000 0.89929174
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.50724016138996E+00 2.50724016138996E+00 2.50724016138996E+00
-1.90269137985766E-31 -2.85403706978650E-31 5.70807413957300E-31
Reduced coordinates (xred)
2.50000000000000E-01 2.50000000000000E-01 2.50000000000000E-01
4.74299243735703E-32 6.64018941229985E-32 -1.04345833621855E-31
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.09154608072838E+00 7.09154608072838E+00 7.09154608072838E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 5.01448032277992E+00 5.01448032277992E+00
5.01448032277992E+00 0.00000000000000E+00 5.01448032277992E+00
5.01448032277992E+00 5.01448032277992E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.52178344881884E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
7.09154608072838E+00 7.09154608072838E+00 7.09154608072838E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-8.27174826147001E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -8.27174826146998E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -8.27174826147002E-05
Total energy (etotal) [Ha]= -9.11448057631752E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.73482E-03
Relative =-4.09852E-04
--- Iteration: ( 4/100) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -9.1145704294392 -9.115E+00 7.102E-09 2.868E-02
ETOT 2 -9.1146812908084 -1.109E-04 5.699E-11 1.015E-03
ETOT 3 -9.1146836529983 -2.362E-06 8.644E-09 8.797E-05
ETOT 4 -9.1146838286973 -1.757E-07 7.345E-10 5.829E-07
ETOT 5 -9.1146838294596 -7.623E-10 4.085E-12 6.173E-09
ETOT 6 -9.1146838294669 -7.374E-12 2.756E-14 1.759E-10
ETOT 7 -9.1146838294672 -3.126E-13 1.311E-15 3.124E-13
ETOT 8 -9.1146838294672 -3.553E-15 2.361E-18 1.731E-15
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.09557144E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.09557144E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.09557144E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
potential residual= 1.731E-15 exceeds tolvrs= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.0529455, 5.0529455, ]
- [ 5.0529455, 0.0000000, 5.0529455, ]
- [ 5.0529455, 5.0529455, 0.0000000, ]
lattice_lengths: [ 7.14594, 7.14594, 7.14594, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.5802622E+02
convergence: {deltae: -3.553E-15, res2: 1.731E-15, residm: 2.361E-18, diffor: null, }
etotal : -9.11468383E+00
entropy : 0.00000000E+00
fermie : 1.62608571E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.09557144E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.09557144E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.09557144E-05, ]
pressure_GPa: -3.2233E-01
xred :
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, P]
- [ 4.7430E-32, 6.6402E-32, -1.0435E-31, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -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 density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.60983001
2 2.00000 0.90430573
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.52647275881753E+00 2.52647275881753E+00 2.52647275881753E+00
-1.91728659012161E-31 -2.87592988518242E-31 5.75185977036485E-31
Reduced coordinates (xred)
2.50000000000000E-01 2.50000000000000E-01 2.50000000000000E-01
4.74299243735703E-32 6.64018941229985E-32 -1.04345833621855E-31
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.14594408097184E+00 7.14594408097184E+00 7.14594408097184E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 5.05294551763506E+00 5.05294551763506E+00
5.05294551763506E+00 0.00000000000000E+00 5.05294551763506E+00
5.05294551763506E+00 5.05294551763506E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.58026221317086E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
7.14594408097184E+00 7.14594408097184E+00 7.14594408097184E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
1.09557144071765E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 1.09557144071763E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.09557144071765E-05
Total energy (etotal) [Ha]= -9.11468382946725E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.03253E-04
Relative =-2.22998E-05
--- Iteration: ( 5/100) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 5, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -9.1146862980821 -9.115E+00 7.174E-10 4.041E-04
ETOT 2 -9.1146878538959 -1.556E-06 8.039E-13 1.432E-05
ETOT 3 -9.1146878870214 -3.313E-08 1.206E-10 1.235E-06
ETOT 4 -9.1146878894844 -2.463E-09 1.045E-11 7.950E-09
ETOT 5 -9.1146878894946 -1.023E-11 5.236E-14 8.643E-11
ETOT 6 -9.1146878894946 -3.908E-14 3.973E-16 2.444E-12
ETOT 7 -9.1146878894946 -2.487E-14 1.787E-17 5.106E-15
ETOT 8 -9.1146878894946 8.882E-15 4.240E-20 3.640E-17
At SCF step 8 vres2 = 3.64E-17 < tolvrs= 1.00E-15 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.52010320E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.52010320E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.52010320E-07 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.0483549, 5.0483549, ]
- [ 5.0483549, 0.0000000, 5.0483549, ]
- [ 5.0483549, 5.0483549, 0.0000000, ]
lattice_lengths: [ 7.13945, 7.13945, 7.13945, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.5732360E+02
convergence: {deltae: 8.882E-15, res2: 3.640E-17, residm: 4.240E-20, diffor: null, }
etotal : -9.11468789E+00
entropy : 0.00000000E+00
fermie : 1.63488882E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.52010320E-07, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.52010320E-07, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.52010320E-07, ]
pressure_GPa: -1.6241E-02
xred :
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, P]
- [ 4.7430E-32, 6.6402E-32, -1.0435E-31, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -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 density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.60595605
2 2.00000 0.90369681
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.52417743971845E+00 2.52417743971845E+00 2.52417743971845E+00
-1.91554472114109E-31 -2.87331708171164E-31 5.74663416342328E-31
Reduced coordinates (xred)
2.50000000000000E-01 2.50000000000000E-01 2.50000000000000E-01
4.74299243735703E-32 6.64018941229985E-32 -1.04345833621855E-31
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.13945193817205E+00 7.13945193817205E+00 7.13945193817205E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 5.04835487943690E+00 5.04835487943690E+00
5.04835487943690E+00 0.00000000000000E+00 5.04835487943690E+00
5.04835487943690E+00 5.04835487943690E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.57323603872708E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
7.13945193817205E+00 7.13945193817205E+00 7.13945193817205E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
5.52010319794191E-07 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 5.52010319794407E-07 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 5.52010319794407E-07
Total energy (etotal) [Ha]= -9.11468788949464E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.06003E-06
Relative =-4.45438E-07
--- Iteration: ( 6/100) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 6, icycle: 1, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {tolvrs: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -9.1146878949645 -9.115E+00 1.650E-12 1.132E-06
ETOT 2 -9.1146878993229 -4.358E-09 2.254E-15 4.007E-08
ETOT 3 -9.1146878994156 -9.271E-11 3.375E-13 3.454E-09
ETOT 4 -9.1146878994225 -6.892E-12 2.923E-14 2.230E-11
ETOT 5 -9.1146878994225 -2.132E-14 1.477E-16 2.419E-13
ETOT 6 -9.1146878994226 -2.309E-14 1.111E-18 6.823E-15
ETOT 7 -9.1146878994225 2.665E-14 4.984E-20 1.411E-17
At SCF step 7 vres2 = 1.41E-17 < tolvrs= 1.00E-15 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.88835753E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.88835753E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.88835753E-08 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.0481120, 5.0481120, ]
- [ 5.0481120, 0.0000000, 5.0481120, ]
- [ 5.0481120, 5.0481120, 0.0000000, ]
lattice_lengths: [ 7.13911, 7.13911, 7.13911, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.5728647E+02
convergence: {deltae: 2.665E-14, res2: 1.411E-17, residm: 4.984E-20, diffor: null, }
etotal : -9.11468790E+00
entropy : 0.00000000E+00
fermie : 1.63535603E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.88835753E-08, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.88835753E-08, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.88835753E-08, ]
pressure_GPa: 5.5557E-04
xred :
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, P]
- [ 4.7430E-32, 6.6402E-32, -1.0435E-31, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -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 density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.60575112
2 2.00000 0.90366468
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.52405600152001E+00 2.52405600152001E+00 2.52405600152001E+00
-1.91545256426800E-31 -2.87317884640200E-31 5.74635769280401E-31
Reduced coordinates (xred)
2.50000000000000E-01 2.50000000000000E-01 2.50000000000000E-01
4.74299243735703E-32 6.64018941229985E-32 -1.04345833621855E-31
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
7.13910845907760E+00 7.13910845907760E+00 7.13910845907760E+00
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 5.04811200304001E+00 5.04811200304001E+00
5.04811200304001E+00 0.00000000000000E+00 5.04811200304001E+00
5.04811200304001E+00 5.04811200304001E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.57286466137043E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
7.13910845907760E+00 7.13910845907760E+00 7.13910845907760E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.88835753122665E-08 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.88835753120497E-08 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.88835753124833E-08
Total energy (etotal) [Ha]= -9.11468789942255E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-9.92791E-09
Relative =-1.08922E-09
At Broyd/MD step 6, gradients are converged :
max grad (force/stress) = 1.8884E-06 < tolmxf= 5.0000E-06 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.471E-21; max= 49.840E-21
reduced coordinates (array xred) for 2 atoms
0.250000000000 0.250000000000 0.250000000000
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
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 1.33567290920919 1.33567290920919 1.33567290920919
2 -0.00000000000000 -0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -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
2 -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= 7.139108459078 7.139108459078 7.139108459078 bohr
= 3.777853486196 3.777853486196 3.777853486196 angstroms
Fermi (or HOMO) energy (hartree) = 0.16354 Average Vxc (hartree)= -0.34978
Eigenvalues (hartree) for nkpt= 28 k points:
kpt# 1, nband= 4, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
-0.21814 0.12315 0.14979 0.15574
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 6, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 3.26943682324298E+00
hartree : 7.58788473740506E-01
xc : -3.17337604078429E+00
Ewald energy : -8.91142022563815E+00
psp_core : 2.36499865232431E-01
local_psp : -2.82686162195072E+00
non_local_psp : 1.53224482673470E+00
total_energy : -9.11468789942255E+00
total_energy_eV : -2.48023271195284E+02
band_energy : 1.49514891344937E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.88835753E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.88835753E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.88835753E-08 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 5.5557E-04 GPa]
- sigma(1 1)= -5.55573873E-04 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -5.55573873E-04 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -5.55573873E-04 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.1391084591E+00 7.1391084591E+00 7.1391084591E+00 Bohr
amu 3.09737620E+01 2.69815390E+01
dilatmx 1.05000000E+00
ecut 2.80000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
etotal -9.1146878994E+00
fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
ionmov 2
ixc -1012
kpt -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-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
-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
-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
-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
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kptrlatt 6 -6 6 -6 6 6 -6 -6 6
kptrlen 6.31800000E+01
P mkmem 28
natom 2
nband 4
ngfft 12 12 12
nkpt 28
nstep 8
nsym 24
ntime 100
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000
optcell 2
prtden 0
prteig 0
prtwf 0
rprim 0.0000000000E+00 7.0710678119E-01 7.0710678119E-01
7.0710678119E-01 0.0000000000E+00 7.0710678119E-01
7.0710678119E-01 7.0710678119E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 216
strten -1.8883575312E-08 -1.8883575312E-08 -1.8883575312E-08
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
tolmxf 5.00000000E-06
tolvrs 1.00000000E-15
typat 1 2
wtk 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
xangst 1.3356729092E+00 1.3356729092E+00 1.3356729092E+00
-1.0136138411E-31 -1.5204207617E-31 3.0408415234E-31
xcart 2.5240560015E+00 2.5240560015E+00 2.5240560015E+00
-1.9154525643E-31 -2.8731788464E-31 5.7463576928E-31
xred 2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
4.7429924374E-32 6.6401894123E-32 -1.0434583362E-31
znucl 15.00000 13.00000
================================================================================
- 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
-
- Proc. 0 individual time (sec): cpu= 2.2 wall= 5.4
================================================================================
Calculation completed.
.Delivered 51 WARNINGs and 6 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.2 wall= 5.4
Reference in New Issue View Git Blame Copy Permalink