scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/tutorial/Refs/tbase4_6.abo

1226 lines
62 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 19h05 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tbase4_6/tbase4_6.abi
- output file -> tbase4_6.abo
- root for input files -> tbase4_6i
- root for output files -> tbase4_6o
DATASET 1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 45 mpssoang = 3 mqgrid = 3001
natom = 3 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 7 mffmem = 1 mkmem = 6
mpw = 388 nfft = 6480 nkpt = 6
================================================================================
P This job should need less than 3.847 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.251 Mbytes ; DEN or POT disk file : 0.051 Mbytes.
================================================================================
DATASET 2 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 2 iscf = 7 lmnmax = 6
lnmax = 6 mgfft = 54 mpssoang = 3 mqgrid = 3001
natom = 3 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 7 mffmem = 1 mkmem = 6
mpw = 472 nfft = 7776 nkpt = 6
================================================================================
P This job should need less than 4.329 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.304 Mbytes ; DEN or POT disk file : 0.061 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.5593333886E+00 7.5593333886E+00 7.5593333886E+00 Bohr
amu 2.69815390E+01
ecut 6.00000000E+00 Hartree
- fftalg 512
ionmov 2
ixc -1012
jdtset 1 2
kpt -1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
kptrlatt 4 4 0 -4 4 0 0 0 1
kptrlen 3.02373336E+01
P mkmem 6
natom 3
nband 7
ndtset 2
ngfft1 12 12 45
ngfft2 12 12 54
nkpt 6
nstep 6
nsym 16
ntime 10
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000
2.000000 2.000000 2.000000 2.000000 1.000000 0.000000
0.000000
occopt 4
optforces 1
rprim1 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.5000000000E+00
rprim2 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 0.00000000E+00
spgroup 123
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000
0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000
0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000
0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000
0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.0000000
toldff 5.00000000E-05
tolmxf 5.00000000E-04
tsmear 4.00000000E-02 Hartree
typat 1 1 1
wtk 0.12500 0.12500 0.25000 0.12500 0.25000 0.12500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 2.0001134707E+00 2.0001134707E+00
0.0000000000E+00 0.0000000000E+00 4.0002269414E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.7796666943E+00 3.7796666943E+00
0.0000000000E+00 0.0000000000E+00 7.5593333886E+00
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 5.0000000000E-01 2.0000000000E-01
0.0000000000E+00 0.0000000000E+00 4.0000000000E-01
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 5.0000000000E-01 1.6666666667E-01
0.0000000000E+00 0.0000000000E+00 3.3333333333E-01
znucl 13.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 3, nkpt: 6, mband: 7, nsppol: 1, nspinor: 1, nspden: 1, mpw: 388, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 9.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.7796667 -3.7796667 0.0000000 G(1)= 0.1322868 -0.1322868 0.0000000
R(2)= 3.7796667 3.7796667 0.0000000 G(2)= 0.1322868 0.1322868 0.0000000
R(3)= 0.0000000 0.0000000 18.8983335 G(3)= 0.0000000 0.0000000 0.0529147
Unit cell volume ucvol= 5.3995866E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 45
ecut(hartree)= 6.000 => boxcut(ratio)= 2.03597
--- 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/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
1.55085818E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 379.250 379.160
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 6, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -6.9582155601713 -6.958E+00 1.194E-02 1.964E+02 6.735E-03 6.735E-03
ETOT 2 -7.0333636484884 -7.515E-02 5.388E-03 3.262E+00 1.124E-02 4.500E-03
ETOT 3 -7.0338013653791 -4.377E-04 9.153E-05 4.651E+00 5.572E-04 3.943E-03
ETOT 4 -7.0348230859286 -1.022E-03 6.981E-05 8.674E-01 3.863E-04 4.330E-03
ETOT 5 -7.0350099634525 -1.869E-04 1.041E-05 3.055E-02 1.691E-04 4.499E-03
ETOT 6 -7.0350152828531 -5.319E-06 1.194E-06 3.441E-05 6.859E-05 4.567E-03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.50656322E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.50656322E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.69136808E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
maximum force difference= 6.859E-05 exceeds toldff= 5.000E-05
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 18.8983335, ]
lattice_lengths: [ 5.34526, 5.34526, 18.89833, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3995866E+02
convergence: {deltae: -5.319E-06, res2: 3.441E-05, residm: 1.194E-06, diffor: 6.859E-05, }
etotal : -7.03501528E+00
entropy : 0.00000000E+00
fermie : 1.11495203E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.50656322E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.50656322E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.69136808E-05, ]
pressure_GPa: -2.5930E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ -5.0000E-01, 5.0000E-01, 2.0000E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 4.0000E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -4.56718502E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, 2.89120579E-19, ]
- [ -0.00000000E+00, -0.00000000E+00, 4.56718502E-03, ]
force_length_stats: {min: 2.89120579E-19, max: 4.56718502E-03, mean: 3.04479001E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.88599346
2 2.00000 0.91707854
3 2.00000 0.88599346
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 3.77966669430000E+00 3.77966669430000E+00
0.00000000000000E+00 0.00000000000000E+00 7.55933338860000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-5.00000000000000E-01 5.00000000000000E-01 2.00000000000000E-01
0.00000000000000E+00 0.00000000000000E+00 4.00000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.56719E-03 2.15299E-03 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -4.56718502091823E-03
-0.00000000000000E+00 -0.00000000000000E+00 2.89120579329468E-19
-0.00000000000000E+00 -0.00000000000000E+00 4.56718502091823E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 0.00000000000000E+00 8.63121855513524E-02
-0.00000000000000E+00 -0.00000000000000E+00 -5.46389712164155E-18
-0.00000000000000E+00 -0.00000000000000E+00 -8.63121855513524E-02
Total energy (etotal) [Ha]= -7.03501528285313E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 6, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -7.0350561703771 -7.035E+00 7.086E-08 4.071E-04 1.252E-04 4.442E-03
ETOT 2 -7.0350564313000 -2.609E-07 1.626E-09 2.402E-04 2.447E-06 4.444E-03
ETOT 3 -7.0350564833475 -5.205E-08 2.150E-10 5.361E-05 5.030E-06 4.449E-03
At SCF step 3, forces are converged :
for the second time, max diff in force= 5.030E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.51810186E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.51810186E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.61132200E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 18.8983335, ]
lattice_lengths: [ 5.34526, 5.34526, 18.89833, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3995866E+02
convergence: {deltae: -5.205E-08, res2: 5.361E-05, residm: 2.150E-10, diffor: 5.030E-06, }
etotal : -7.03505648E+00
entropy : 0.00000000E+00
fermie : 1.11386989E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.51810186E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.51810186E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.61132200E-05, ]
pressure_GPa: -2.6234E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -2.4167E-04, Al]
- [ -5.0000E-01, 5.0000E-01, 2.0000E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 4.0024E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -4.44942422E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, 4.44942422E-03, ]
force_length_stats: {min: 0.00000000E+00, max: 4.44942422E-03, mean: 2.96628282E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.88613795
2 2.00000 0.91647708
3 2.00000 0.88613795
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -4.56718502091823E-03
0.00000000000000E+00 3.77966669430000E+00 3.77966669430000E+00
0.00000000000000E+00 0.00000000000000E+00 7.56390057362092E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -2.41671310743133E-04
-5.00000000000000E-01 5.00000000000000E-01 2.00000000000000E-01
0.00000000000000E+00 0.00000000000000E+00 4.00241671310743E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.44942E-03 2.09748E-03 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -4.44942422438844E-03
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 4.44942422438844E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 0.00000000000000E+00 8.40867027486630E-02
-0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -8.40867027486630E-02
Total energy (etotal) [Ha]= -7.03505648334753E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.12005E-05
Relative =-5.85647E-06
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 6, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -7.0353588104447 -7.035E+00 4.973E-06 1.002E+00 4.419E-03 3.022E-05
ETOT 2 -7.0358364433141 -4.776E-04 1.951E-07 1.007E-01 1.324E-04 1.626E-04
ETOT 3 -7.0358638335959 -2.739E-05 1.576E-07 1.323E-02 1.046E-04 2.672E-04
ETOT 4 -7.0358640306568 -1.971E-07 9.643E-09 1.008E-02 1.625E-05 2.835E-04
ETOT 5 -7.0358659542069 -1.924E-06 2.545E-08 1.671E-03 1.277E-05 2.962E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.277E-05 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.92487339E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.92487339E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.65359966E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 18.8983335, ]
lattice_lengths: [ 5.34526, 5.34526, 18.89833, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3995866E+02
convergence: {deltae: -1.924E-06, res2: 1.671E-03, residm: 2.545E-08, diffor: 1.277E-05, }
etotal : -7.03586595E+00
entropy : 0.00000000E+00
fermie : 1.13392501E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.92487339E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.92487339E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.65359966E-05, ]
pressure_GPa: -3.9376E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -9.3729E-03, Al]
- [ -5.0000E-01, 5.0000E-01, 2.0000E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 4.0937E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -2.96237548E-04, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, 2.96237548E-04, ]
force_length_stats: {min: 0.00000000E+00, max: 2.96237548E-04, mean: 1.97491699E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87826483
2 2.00000 0.89580335
3 2.00000 0.87826483
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -1.77131775853973E-01
0.00000000000000E+00 3.77966669430000E+00 3.77966669430000E+00
0.00000000000000E+00 0.00000000000000E+00 7.73646516445399E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -9.37287809642579E-03
-5.00000000000000E-01 5.00000000000000E-01 2.00000000000000E-01
0.00000000000000E+00 0.00000000000000E+00 4.09372878096427E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.96238E-04 1.39648E-04 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -2.96237548199033E-04
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 2.96237548199033E-04
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 0.00000000000000E+00 5.59839597264487E-03
-0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -5.59839597264487E-03
Total energy (etotal) [Ha]= -7.03586595420687E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.09471E-04
Relative =-1.15056E-04
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 2.9624E-04 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.492E-10; max= 25.451E-09
reduced coordinates (array xred) for 3 atoms
0.000000000000 0.000000000000 -0.009372878096
-0.500000000000 0.500000000000 0.200000000000
0.000000000000 0.000000000000 0.409372878096
rms dE/dt= 2.6391E-03; max dE/dt= 5.5984E-03; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.005598395973
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 -0.005598395973
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.09373409869899
2 0.00000000000000 2.00011347069027 2.00011347069027
3 0.00000000000000 0.00000000000000 4.09396104007954
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00029623754820
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 0.00029623754820
frms,max,avg= 1.3964772E-04 2.9623755E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.01523314592340
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 0.01523314592340
frms,max,avg= 7.1809739E-03 1.5233146E-02 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.559333388600 7.559333388600 7.559333388600 bohr
= 4.000226941381 4.000226941381 4.000226941381 angstroms
prteigrs : about to open file tbase4_6o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.11339 Average Vxc (hartree)= -0.28254
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 7, wtk= 0.12500, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.25238 -0.17285 -0.05780 0.05957 0.17268 0.23093 0.30445
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.13526 0.00307 0.00020 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.38652637306457E+00
hartree : 3.31388209565243E+00
xc : -3.22004796345341E+00
Ewald energy : -3.39962709392962E+00
psp_core : 2.87217948031621E-02
local_psp : -7.42771255658811E+00
non_local_psp : 1.28372018565092E+00
internal : -7.03453716480006E+00
'-kT*entropy' : -1.32878940680735E-03
total_energy : -7.03586595420687E+00
total_energy_eV : -1.91455649267428E+02
band_energy : -2.54419531643447E-01
...
rms coord change= 4.4184E-03 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 -0.009372878096
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.009372878096
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.92487339E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.92487339E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.65359966E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.9376E+00 GPa]
- sigma(1 1)= 5.66317207E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.66317207E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.86505734E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 3, nkpt: 6, mband: 7, nsppol: 1, nspinor: 1, nspden: 1, mpw: 472, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 9.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.7796667 -3.7796667 0.0000000 G(1)= 0.1322868 -0.1322868 0.0000000
R(2)= 3.7796667 3.7796667 0.0000000 G(2)= 0.1322868 0.1322868 0.0000000
R(3)= 0.0000000 0.0000000 22.6780002 G(3)= 0.0000000 0.0000000 0.0440956
Unit cell volume ucvol= 6.4795039E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 54
ecut(hartree)= 6.000 => boxcut(ratio)= 2.03597
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 457.750 457.648
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
solver: {iscf: 7, nstep: 6, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -6.9580753614557 -6.958E+00 4.958E-03 2.464E+02 7.064E-03 7.064E-03
ETOT 2 -7.0341165674131 -7.604E-02 1.241E-04 6.103E+00 1.212E-02 5.054E-03
ETOT 3 -7.0343551418444 -2.386E-04 4.564E-05 9.219E+00 5.986E-04 4.455E-03
ETOT 4 -7.0354857046293 -1.131E-03 1.902E-05 3.254E+00 4.037E-04 4.859E-03
ETOT 5 -7.0358265157435 -3.408E-04 1.808E-05 8.770E-01 2.181E-04 5.077E-03
ETOT 6 -7.0359094075961 -8.289E-05 1.415E-05 5.270E-02 2.113E-04 5.288E-03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.33581490E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.33581490E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.21318102E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
maximum force difference= 2.113E-04 exceeds toldff= 5.000E-05
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 22.6780002, ]
lattice_lengths: [ 5.34526, 5.34526, 22.67800, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 6.4795039E+02
convergence: {deltae: -8.289E-05, res2: 5.270E-02, residm: 1.415E-05, diffor: 2.113E-04, }
etotal : -7.03590941E+00
entropy : 0.00000000E+00
fermie : 6.27372079E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.33581490E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.33581490E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -4.21318102E-05, ]
pressure_GPa: -2.2069E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ -5.0000E-01, 5.0000E-01, 1.6667E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 3.3333E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -5.28812435E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -2.89120579E-19, ]
- [ -0.00000000E+00, -0.00000000E+00, 5.28812435E-03, ]
force_length_stats: {min: 2.89120579E-19, max: 5.28812435E-03, mean: 3.52541623E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.88543893
2 2.00000 0.91777441
3 2.00000 0.88543893
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 3.77966669430000E+00 3.77966669430000E+00
0.00000000000000E+00 0.00000000000000E+00 7.55933338860000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-5.00000000000000E-01 5.00000000000000E-01 1.66666666666667E-01
0.00000000000000E+00 0.00000000000000E+00 3.33333333333333E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.28812E-03 2.49285E-03 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -5.28812434761516E-03
-0.00000000000000E+00 -0.00000000000000E+00 -2.89120579329468E-19
-0.00000000000000E+00 -0.00000000000000E+00 5.28812434761516E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 0.00000000000000E+00 1.19924084831988E-01
-0.00000000000000E+00 0.00000000000000E+00 6.55667654596986E-18
-0.00000000000000E+00 -0.00000000000000E+00 -1.19924084831988E-01
Total energy (etotal) [Ha]= -7.03590940759609E+00
--- Iteration: ( 2/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
solver: {iscf: 7, nstep: 6, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -7.0358630852708 -7.036E+00 6.859E-07 3.270E-01 1.491E-04 5.437E-03
ETOT 2 -7.0359678613204 -1.048E-04 2.071E-07 3.410E-03 2.178E-04 5.219E-03
ETOT 3 -7.0359683925804 -5.313E-07 1.912E-08 6.831E-03 2.867E-05 5.248E-03
ETOT 4 -7.0359693024456 -9.099E-07 1.101E-08 2.085E-03 8.747E-06 5.239E-03
At SCF step 4, forces are converged :
for the second time, max diff in force= 8.747E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.33836136E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.33836136E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.55680628E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 22.6780002, ]
lattice_lengths: [ 5.34526, 5.34526, 22.67800, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 6.4795039E+02
convergence: {deltae: -9.099E-07, res2: 2.085E-03, residm: 1.101E-08, diffor: 8.747E-06, }
etotal : -7.03596930E+00
entropy : 0.00000000E+00
fermie : 6.33280603E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.33836136E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.33836136E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.55680628E-05, ]
pressure_GPa: -2.2762E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -2.3318E-04, Al]
- [ -5.0000E-01, 5.0000E-01, 1.6667E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 3.3357E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -5.23933843E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, 5.23933843E-03, ]
force_length_stats: {min: 0.00000000E+00, max: 5.23933843E-03, mean: 3.49289229E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.88539155
2 2.00000 0.91655200
3 2.00000 0.88539155
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -5.28812434761517E-03
0.00000000000000E+00 3.77966669430000E+00 3.77966669430000E+00
0.00000000000000E+00 0.00000000000000E+00 7.56462151294762E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -2.33183010360412E-04
-5.00000000000000E-01 5.00000000000000E-01 1.66666666666667E-01
0.00000000000000E+00 0.00000000000000E+00 3.33566516343694E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.23934E-03 2.46985E-03 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -5.23933843236035E-03
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 5.23933843236035E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 0.00000000000000E+00 1.18817717837750E-01
-0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -1.18817717837750E-01
Total energy (etotal) [Ha]= -7.03596930244561E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.98948E-05
Relative =-8.51270E-06
--- Iteration: ( 3/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
solver: {iscf: 7, nstep: 6, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -7.0339056584972 -7.034E+00 2.675E-03 1.625E+00 1.386E-02 8.623E-03
ETOT 2 -7.0345346664724 -6.290E-04 8.901E-04 2.022E-01 9.239E-04 7.699E-03
ETOT 3 -7.0345488205207 -1.415E-05 2.070E-04 1.155E-01 1.012E-04 7.598E-03
ETOT 4 -7.0345513861322 -2.566E-06 1.723E-04 8.995E-02 2.739E-05 7.571E-03
ETOT 5 -7.0345598897020 -8.504E-06 1.332E-05 3.197E-02 2.729E-06 7.568E-03
At SCF step 5, forces are converged :
for the second time, max diff in force= 2.729E-06 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.09741232E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.09741232E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.18764416E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 22.6780002, ]
lattice_lengths: [ 5.34526, 5.34526, 22.67800, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 6.4795039E+02
convergence: {deltae: -8.504E-06, res2: 3.197E-02, residm: 1.332E-05, diffor: 2.729E-06, }
etotal : -7.03455989E+00
entropy : 0.00000000E+00
fermie : 6.91464451E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.09741232E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.09741232E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.18764416E-04, ]
pressure_GPa: -5.2786E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -2.5276E-02, Al]
- [ -5.0000E-01, 5.0000E-01, 1.6667E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 3.5861E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 7.56815254E-03, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -7.56815254E-03, ]
force_length_stats: {min: 0.00000000E+00, max: 7.56815254E-03, mean: 5.04543502E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.87563943
2 2.00000 0.86261628
3 2.00000 0.87563943
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -5.73203535688165E-01
0.00000000000000E+00 3.77966669430000E+00 3.77966669430000E+00
0.00000000000000E+00 0.00000000000000E+00 8.13253692428815E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -2.52757532188661E-02
-5.00000000000000E-01 5.00000000000000E-01 1.66666666666667E-01
0.00000000000000E+00 0.00000000000000E+00 3.58609086552199E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.56815E-03 3.56766E-03 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 7.56815253539970E-03
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -7.56815253539970E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -1.71630564452594E-01
-0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-0.00000000000000E+00 0.00000000000000E+00 1.71630564452594E-01
Total energy (etotal) [Ha]= -7.03455988970198E+00
Difference of energy with previous step (new-old):
Absolute (Ha)= 1.40941E-03
Relative = 2.00335E-04
--- Iteration: ( 4/10) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
solver: {iscf: 7, nstep: 6, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 5.00E-05, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -7.0367632848531 -7.037E+00 4.293E-03 1.101E+00 8.302E-03 7.334E-04
ETOT 2 -7.0371290431825 -3.658E-04 2.240E-05 2.251E-02 7.524E-04 1.904E-05
ETOT 3 -7.0371346390103 -5.596E-06 7.117E-06 2.810E-02 4.452E-05 6.356E-05
ETOT 4 -7.0371360761424 -1.437E-06 6.434E-06 1.683E-02 2.204E-05 8.560E-05
At SCF step 4, forces are converged :
for the second time, max diff in force= 2.204E-05 < toldff= 5.000E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.76890134E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.76890134E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.90061748E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.7796667, -3.7796667, 0.0000000, ]
- [ 3.7796667, 3.7796667, 0.0000000, ]
- [ 0.0000000, 0.0000000, 22.6780002, ]
lattice_lengths: [ 5.34526, 5.34526, 22.67800, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 6.4795039E+02
convergence: {deltae: -1.437E-06, res2: 1.683E-02, residm: 6.434E-06, diffor: 2.204E-05, }
etotal : -7.03713608E+00
entropy : 0.00000000E+00
fermie : 6.62023388E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.76890134E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.76890134E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.90061748E-05, ]
pressure_GPa: -3.7540E+00
xred :
- [ 0.0000E+00, 0.0000E+00, -1.0478E-02, Al]
- [ -5.0000E-01, 5.0000E-01, 1.6667E-01, Al]
- [ 0.0000E+00, 0.0000E+00, 3.4381E-01, Al]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 8.56031459E-05, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -8.56031459E-05, ]
force_length_stats: {min: 0.00000000E+00, max: 8.56031459E-05, mean: 5.70687639E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.85240131
2 2.00000 0.88949445
3 2.00000 0.85240131
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 -2.37613179150030E-01
0.00000000000000E+00 3.77966669430000E+00 3.77966669430000E+00
0.00000000000000E+00 0.00000000000000E+00 7.79694656775002E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 -1.04776954498998E-02
-5.00000000000000E-01 5.00000000000000E-01 1.66666666666667E-01
0.00000000000000E+00 0.00000000000000E+00 3.43811028783233E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.56031E-05 4.03537E-05 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 8.56031458788990E-05
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -8.56031458788990E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -1.94130815643467E-03
-0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-0.00000000000000E+00 0.00000000000000E+00 1.94130815643467E-03
Total energy (etotal) [Ha]= -7.03713607614236E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.57619E-03
Relative =-3.66152E-04
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 8.5603E-05 < tolmxf= 5.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.484E-08; max= 64.337E-07
reduced coordinates (array xred) for 3 atoms
0.000000000000 0.000000000000 -0.010477695450
-0.500000000000 0.500000000000 0.166666666667
0.000000000000 0.000000000000 0.343811028783
rms dE/dt= 9.1514E-04; max dE/dt= 1.9413E-03; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -0.001941308156
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.001941308156
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.12573947886681
2 0.00000000000000 2.00011347069027 2.00011347069027
3 0.00000000000000 0.00000000000000 4.12596642024734
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00008560314588
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00008560314588
frms,max,avg= 4.0353710E-05 8.5603146E-05 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.00440189037684
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00440189037684
frms,max,avg= 2.0750710E-03 4.4018904E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.559333388600 7.559333388600 7.559333388600 bohr
= 4.000226941381 4.000226941381 4.000226941381 angstroms
prteigrs : about to open file tbase4_6o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.06620 Average Vxc (hartree)= -0.24487
Eigenvalues (hartree) for nkpt= 6 k points:
kpt# 1, nband= 7, wtk= 0.12500, kpt= -0.1250 0.0000 0.0000 (reduced coord)
-0.29581 -0.21866 -0.10461 0.00665 0.13547 0.18751 0.25525
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.11575 0.00522 0.00012 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.36492041168365E+00
hartree : 6.63668374483304E+00
xc : -3.21026900037459E+00
Ewald energy : 3.52370928550695E-01
psp_core : 2.39348290026351E-02
local_psp : -1.44848946449942E+01
non_local_psp : 1.28084264463144E+00
internal : -7.03641108666731E+00
'-kT*entropy' : -7.24989475053860E-04
total_energy : -7.03713607614236E+00
total_energy_eV : -1.91490211042964E+02
band_energy : -6.65291282112038E-01
...
rms coord change= 4.9392E-03 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 -0.010477695450
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.010477695450
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.76890134E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.76890134E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.90061748E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.7540E+00 GPa]
- sigma(1 1)= 5.20428655E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.20428655E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 8.53390982E-01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.5593333886E+00 7.5593333886E+00 7.5593333886E+00 Bohr
amu 2.69815390E+01
ecut 6.00000000E+00 Hartree
etotal1 -7.0358659542E+00
etotal2 -7.0371360761E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -2.9623754820E-04
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 2.9623754820E-04
fcart2 -0.0000000000E+00 -0.0000000000E+00 8.5603145879E-05
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -8.5603145879E-05
- fftalg 512
ionmov 2
ixc -1012
jdtset 1 2
kpt -1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
-2.50000000E-01 1.25000000E-01 0.00000000E+00
5.00000000E-01 1.25000000E-01 0.00000000E+00
-3.75000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 3.75000000E-01 0.00000000E+00
kptrlatt 4 4 0 -4 4 0 0 0 1
kptrlen 3.02373336E+01
P mkmem 6
natom 3
nband 7
ndtset 2
ngfft1 12 12 45
ngfft2 12 12 54
nkpt 6
nstep 6
nsym 16
ntime 10
ntypat 1
occ1 2.000000 2.000000 2.000000 2.135255 0.003075 0.000197
0.000000
2.000000 2.000000 2.000676 2.016677 2.120277 0.100948
0.005238
2.000000 2.000000 2.000128 1.478645 0.839587 0.004872
0.001206
2.000000 2.000000 2.000263 2.000639 1.716166 0.587648
0.003087
2.000000 2.000001 2.037822 2.141840 1.012771 0.004591
0.002679
2.000424 2.000706 2.134034 2.122163 0.000535 0.001242
0.002464
occ2 2.000000 2.000000 2.000000 2.115753 0.005217 0.000125
0.000000
2.000000 2.000000 2.001094 2.017356 2.110698 0.181484
0.005238
2.000000 2.000000 2.000135 1.686744 0.679380 0.004665
0.000481
2.000000 2.000000 2.000308 2.000825 1.684466 0.609457
0.003911
2.000000 2.000001 2.049922 2.141779 0.941021 0.003163
0.002043
2.000730 2.001124 2.129884 2.108350 0.000120 0.002510
0.002679
occopt 4
optforces 1
rprim1 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.5000000000E+00
rprim2 5.0000000000E-01 -5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 0.00000000E+00
spgroup 123
strten1 1.9248733881E-04 1.9248733881E-04 1.6535996563E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 1.7689013407E-04 1.7689013407E-04 2.9006174779E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000
0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000
0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000
0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4000000
0.0000000 0.0000000 0.4000000 0.0000000 0.0000000 0.0000000
tnons2 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 0.0000000
toldff 5.00000000E-05
tolmxf 5.00000000E-04
tsmear 4.00000000E-02 Hartree
typat 1 1 1
wtk 0.12500 0.12500 0.25000 0.12500 0.25000 0.12500
xangst1 0.0000000000E+00 0.0000000000E+00 -9.3734098699E-02
0.0000000000E+00 2.0001134707E+00 2.0001134707E+00
0.0000000000E+00 0.0000000000E+00 4.0939610401E+00
xangst2 0.0000000000E+00 0.0000000000E+00 -1.2573947887E-01
0.0000000000E+00 2.0001134707E+00 2.0001134707E+00
0.0000000000E+00 0.0000000000E+00 4.1259664202E+00
xcart1 0.0000000000E+00 0.0000000000E+00 -1.7713177585E-01
0.0000000000E+00 3.7796666943E+00 3.7796666943E+00
0.0000000000E+00 0.0000000000E+00 7.7364651645E+00
xcart2 0.0000000000E+00 0.0000000000E+00 -2.3761317915E-01
0.0000000000E+00 3.7796666943E+00 3.7796666943E+00
0.0000000000E+00 0.0000000000E+00 7.7969465678E+00
xred1 0.0000000000E+00 0.0000000000E+00 -9.3728780964E-03
-5.0000000000E-01 5.0000000000E-01 2.0000000000E-01
0.0000000000E+00 0.0000000000E+00 4.0937287810E-01
xred2 0.0000000000E+00 0.0000000000E+00 -1.0477695450E-02
-5.0000000000E-01 5.0000000000E-01 1.6666666667E-01
0.0000000000E+00 0.0000000000E+00 3.4381102878E-01
znucl 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= 6.6 wall= 6.7
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 3 COMMENTs to log file.
+Overall time at end (sec) : cpu= 6.6 wall= 6.7
Reference in New Issue View Git Blame Copy Permalink