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

Update tutorespfn ffield 6 , to stablize it.

This commit is contained in:
Xavier Gonze 2022-06-02 11:04:52 +02:00
parent 8eb3e90fae
commit b2dd9cfea3
2 changed files with 250 additions and 254 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

4
tests/tutorespfn/Input/tffield_6.abi
View File

@ -81,8 +81,8 @@ shiftk 0.5 0.5 0.5
0.0 0.0 0.5
#Parameters for the SCF procedure
nstep 8
toldfe 1.0d-14
nstep 7
toldfe 1.0d-15
# suppress printing of density and eigenvalues for this tutorial,
# but we do need the wavefunctions

500
tests/tutorespfn/Refs/tffield_6.abo
View File

@ -1,5 +1,5 @@
.Version 9.3.3 of ABINIT
.Version 9.7.4 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu9.3 computer)
.Copyright (C) 1998-2022 ABINIT group .
@ -14,10 +14,10 @@
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Wed 23 Dec 2020.
- ( at 14h13 )
.Starting date : Thu 2 Jun 2022.
- ( at 11h01 )
- input file -> tffield_6.abi
- input file -> /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__hack/tests/Test_suite/tutorespfn_tffield_6/tffield_6.abi
- output file -> tffield_6.abo
- root for input files -> tffield_6i
- root for output files -> tffield_6o
@ -34,7 +34,7 @@
- mband = 4 mffmem = 1 mkmem = 28
mpw = 174 nfft = 4096 nkpt = 28
================================================================================
P This job should need less than 2.726 Mbytes of memory.
P This job should need less than 2.843 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.299 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
@ -51,7 +51,7 @@ _ WF disk file : 0.299 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
- mband = 4 mffmem = 1 mkmem = 91
mpw = 174 nfft = 4096 nkpt = 91
================================================================================
P This job should need less than 3.558 Mbytes of memory.
P This job should need less than 3.675 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.968 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
@ -68,7 +68,7 @@ _ WF disk file : 0.968 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
- mband = 4 mffmem = 1 mkmem = 91
mpw = 174 nfft = 4096 nkpt = 91
================================================================================
P This job should need less than 3.558 Mbytes of memory.
P This job should need less than 3.675 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.968 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
@ -78,7 +78,7 @@ _ WF disk file : 0.968 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 3 , fftalg0 =312 , wfoptalg0 = 0
- iomode0 = 0 , fftalg0 =312 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
@ -244,7 +244,7 @@ P mkmem31 91
nkpt11 28
nkpt21 91
nkpt31 91
nstep 8
nstep 7
nsym11 24
nsym21 6
nsym31 6
@ -302,7 +302,7 @@ P mkmem31 91
tnons31 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
toldfe 1.00000000E-14 Hartree
toldfe 1.00000000E-15 Hartree
typat 1 2
wtk11 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
@ -368,8 +368,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 5.513 => boxcut(ratio)= 2.08150
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/jzwanzig/abinit/abinit//tests//Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/P.psp8
- pspatm: opening atomic psp file /home/jzwanzig/abinit/abinit//tests//Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/P.psp8
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__hack/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/P.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__hack/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_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
@ -383,8 +383,8 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
2 -3.024864 -0.802189
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/jzwanzig/abinit/abinit//tests//Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/Al.psp8
- pspatm: opening atomic psp file /home/jzwanzig/abinit/abinit//tests//Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/Al.psp8
- pspini: atom type 2 psp file is /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__hack/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_psp8/Al.psp8
- pspatm: opening atomic psp file /home/buildbot/ABINIT/alps_gnu_9.3_openmpi/trunk__hack/tests/Psps_for_tests/Pseudodojo_nc_sr_04_pw_standard_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
@ -410,8 +410,8 @@ _setup2: Arith. and geom. avg. npw (full set) are 167.843 167.817
--- !BeginCycle
iteration_state: {dtset: 11, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-14, }
solver: {iscf: 7, nstep: 7, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
@ -421,8 +421,7 @@ tolerances: {toldfe: 1.00E-14, }
ETOT 4 -9.2844384858110 -4.418E-06 1.995E-08 1.255E-04
ETOT 5 -9.2844385675779 -8.177E-08 3.534E-10 1.028E-06
ETOT 6 -9.2844385681275 -5.496E-10 2.392E-12 3.274E-08
ETOT 7 -9.2844385681497 -2.221E-11 1.120E-13 4.768E-10
ETOT 8 -9.2844385681503 -6.324E-13 3.472E-15 1.668E-12
ETOT 7 -9.2844385681497 -2.218E-11 1.120E-13 4.768E-10
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
@ -431,13 +430,13 @@ tolerances: {toldfe: 1.00E-14, }
Number of k points in string: 6
Summary of the results
Electronic Berry phase 2.206976721E-03
Electronic Berry phase 2.206969958E-03
Ionic phase -7.500000000E-01
Total phase -7.477930233E-01
Remapping in [-1,1] -7.477930233E-01
Total phase -7.477930300E-01
Remapping in [-1,1] -7.477930300E-01
Polarization -1.632453164E-02 (a.u. of charge)/bohr^2
Polarization -9.340041842E-01 C/m^2
Polarization -1.632453179E-02 (a.u. of charge)/bohr^2
Polarization -9.340041926E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
@ -447,13 +446,13 @@ tolerances: {toldfe: 1.00E-14, }
Number of k points in string: 6
Summary of the results
Electronic Berry phase 2.206976721E-03
Electronic Berry phase 2.206969958E-03
Ionic phase -7.500000000E-01
Total phase -7.477930233E-01
Remapping in [-1,1] -7.477930233E-01
Total phase -7.477930300E-01
Remapping in [-1,1] -7.477930300E-01
Polarization -1.632453164E-02 (a.u. of charge)/bohr^2
Polarization -9.340041842E-01 C/m^2
Polarization -1.632453179E-02 (a.u. of charge)/bohr^2
Polarization -9.340041926E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
@ -463,36 +462,36 @@ tolerances: {toldfe: 1.00E-14, }
Number of k points in string: 6
Summary of the results
Electronic Berry phase 2.206976721E-03
Electronic Berry phase 2.206969958E-03
Ionic phase -7.500000000E-01
Total phase -7.477930233E-01
Remapping in [-1,1] -7.477930233E-01
Total phase -7.477930300E-01
Remapping in [-1,1] -7.477930300E-01
Polarization -1.632453164E-02 (a.u. of charge)/bohr^2
Polarization -9.340041842E-01 C/m^2
Polarization -1.632453179E-02 (a.u. of charge)/bohr^2
Polarization -9.340041926E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.834483398E-04 0.834483398E-04 0.834483398E-04
Electronic berry phase: 0.834480841E-04 0.834480841E-04 0.834480841E-04
Ionic: -0.283583666E-01 -0.283583666E-01 -0.283583666E-01
Total: -0.282749182E-01 -0.282749182E-01 -0.282749182E-01
Total: -0.282749185E-01 -0.282749185E-01 -0.282749185E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.477447686E-02 0.477447686E-02 0.477447686E-02
Electronic berry phase: 0.477446223E-02 0.477446223E-02 0.477446223E-02
Ionic: -0.162251718E+01 -0.162251718E+01 -0.162251718E+01
Total: -0.161774270E+01 -0.161774270E+01 -0.161774270E+01
Total: -0.161774272E+01 -0.161774272E+01 -0.161774272E+01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.09492340E-10 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.09492340E-10 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.09492340E-10 sigma(2 1)= 0.00000000E+00
sigma(1 1)= 8.53799495E-11 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.53799495E-11 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.53799495E-11 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum energy difference= 6.324E-13 exceeds toldfe= 1.000E-14
nstep= 7 was not enough SCF cycles to converge;
maximum energy difference= 2.218E-11 exceeds toldfe= 1.000E-15
--- !ResultsGS
@ -505,54 +504,54 @@ lattice_vectors:
lattice_lengths: [ 7.27286, 7.27286, 7.27286, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7201952E+02
convergence: {deltae: -6.324E-13, res2: 1.668E-12, residm: 3.472E-15, diffor: null, }
convergence: {deltae: -2.218E-11, res2: 4.768E-10, residm: 1.120E-13, diffor: null, }
etotal : -9.28443857E+00
entropy : 0.00000000E+00
fermie : 1.47753464E-01
fermie : 1.47753267E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.09492340E-10, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.09492340E-10, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.09492340E-10, ]
pressure_GPa: -6.1635E-06
- [ 8.53799495E-11, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.53799495E-11, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.53799495E-11, ]
pressure_GPa: -2.5120E-06
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
- [ -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, }
- [ 2.04526292E-31, 8.92011405E-48, -2.04526292E-31, ]
- [ -2.04526292E-31, -8.92011405E-48, 2.04526292E-31, ]
force_length_stats: {min: 2.89243856E-31, max: 2.89243856E-31, mean: 2.89243856E-31, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.91222120
2 2.00000 0.97937928
1 2.00000 2.91222208
2 2.00000 0.97937841
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.346E-16; max= 34.722E-16
Mean square residual over all n,k,spin= 43.282E-15; max= 11.199E-14
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)
rms dE/dt= 1.2145E-30; max dE/dt= 2.1036E-30; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
2 -0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 1.36069616633626 1.36069616633626 1.36069616633626
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
1 0.00000000000000 0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 1.6699502E-31 2.0452629E-31 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
1 0.00000000000000 0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 8.5872284E-30 1.0517164E-29 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.272856583600 7.272856583600 7.272856583600 bohr
= 3.848629945385 3.848629945385 3.848629945385 angstroms
Fermi (or HOMO) energy (hartree) = 0.14775 Average Vxc (hartree)= -0.34161
@ -565,28 +564,28 @@ force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.000
--- !EnergyTerms
iteration_state : {dtset: 11, }
comment : Components of total free energy in Hartree
kinetic : 3.34100500982041E+00
hartree : 8.79639261038834E-01
xc : -3.16747630870939E+00
kinetic : 3.34100539226812E+00
hartree : 8.79639790731097E-01
xc : -3.16747641452310E+00
Ewald energy : -8.74753884992007E+00
psp_core : 2.23690616503296E-01
local_psp : -3.33508360180406E+00
non_local_psp : 1.52132530492065E+00
total_energy : -9.28443856815034E+00
total_energy_eV : -2.52642421802528E+02
band_energy : -4.47113294174804E-02
local_psp : -3.33508420175460E+00
non_local_psp : 1.52132509854556E+00
total_energy : -9.28443856814970E+00
total_energy_eV : -2.52642421802510E+02
band_energy : -4.47126434498616E-02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.09492340E-10 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.09492340E-10 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.09492340E-10 sigma(2 1)= 0.00000000E+00
sigma(1 1)= 8.53799495E-11 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.53799495E-11 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.53799495E-11 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.1635E-06 GPa]
- sigma(1 1)= 6.16347640E-06 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.16347640E-06 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.16347640E-06 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.5120E-06 GPa]
- sigma(1 1)= 2.51196442E-06 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.51196442E-06 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.51196442E-06 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 21 ==================================================================
@ -614,7 +613,7 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 5.513 => boxcut(ratio)= 2.08150
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tffield_6o_DS11_WFK.nc
-inwffil : will read wavefunctions from disk file tffield_6o_DS11_WFK
_setup2: Arith. and geom. avg. npw (full set) are 167.843 167.817
initberry: for direction 1, nkstr = 6, nstr = 144
initberry: for direction 2, nkstr = 6, nstr = 144
@ -630,19 +629,18 @@ _setup2: Arith. and geom. avg. npw (full set) are 167.843 167.817
--- !BeginCycle
iteration_state: {dtset: 21, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-14, }
solver: {iscf: 7, nstep: 7, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -9.2820186206664 -9.282E+00 4.084E-04 5.015E-02
ETOT 2 -9.2821283647497 -1.097E-04 3.387E-07 2.299E-03
ETOT 3 -9.2821332238258 -4.859E-06 3.489E-07 4.188E-05
ETOT 1 -9.2820186086657 -9.282E+00 4.084E-04 5.016E-02
ETOT 2 -9.2821283642579 -1.098E-04 3.387E-07 2.300E-03
ETOT 3 -9.2821332238277 -4.860E-06 3.489E-07 4.188E-05
ETOT 4 -9.2821332837857 -5.996E-08 3.387E-07 1.254E-06
ETOT 5 -9.2821332850062 -1.221E-09 3.363E-07 3.618E-08
ETOT 5 -9.2821332850062 -1.220E-09 3.363E-07 3.619E-08
ETOT 6 -9.2821332850390 -3.281E-11 3.359E-07 1.294E-09
ETOT 7 -9.2821332850400 -9.486E-13 3.359E-07 2.848E-11
ETOT 8 -9.2821332850400 -3.553E-15 3.359E-07 5.852E-13
ETOT 7 -9.2821332850400 -9.823E-13 3.359E-07 2.848E-11
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
@ -651,13 +649,13 @@ tolerances: {toldfe: 1.00E-14, }
Number of k points in string: 6
Summary of the results
Electronic Berry phase 3.368153411E-03
Electronic Berry phase 3.368143056E-03
Ionic phase -7.500000000E-01
Total phase -7.466318466E-01
Remapping in [-1,1] -7.466318466E-01
Total phase -7.466318569E-01
Remapping in [-1,1] -7.466318569E-01
Polarization -1.629918283E-02 (a.u. of charge)/bohr^2
Polarization -9.325538579E-01 C/m^2
Polarization -1.629918305E-02 (a.u. of charge)/bohr^2
Polarization -9.325538708E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
@ -667,13 +665,13 @@ tolerances: {toldfe: 1.00E-14, }
Number of k points in string: 6
Summary of the results
Electronic Berry phase 3.368153403E-03
Electronic Berry phase 3.368143085E-03
Ionic phase -7.500000000E-01
Total phase -7.466318466E-01
Remapping in [-1,1] -7.466318466E-01
Total phase -7.466318569E-01
Remapping in [-1,1] -7.466318569E-01
Polarization -1.629918283E-02 (a.u. of charge)/bohr^2
Polarization -9.325538579E-01 C/m^2
Polarization -1.629918305E-02 (a.u. of charge)/bohr^2
Polarization -9.325538708E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
@ -683,26 +681,26 @@ tolerances: {toldfe: 1.00E-14, }
Number of k points in string: 6
Summary of the results
Electronic Berry phase 3.368153398E-03
Electronic Berry phase 3.368143156E-03
Ionic phase -7.500000000E-01
Total phase -7.466318466E-01
Remapping in [-1,1] -7.466318466E-01
Total phase -7.466318568E-01
Remapping in [-1,1] -7.466318568E-01
Polarization -1.629918283E-02 (a.u. of charge)/bohr^2
Polarization -9.325538579E-01 C/m^2
Polarization -1.629918305E-02 (a.u. of charge)/bohr^2
Polarization -9.325538707E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.127353772E-03 0.127353772E-03 0.127353772E-03
Electronic berry phase: 0.127353383E-03 0.127353382E-03 0.127353381E-03
Ionic: -0.283583666E-01 -0.283583666E-01 -0.283583666E-01
Total: -0.282310128E-01 -0.282310128E-01 -0.282310128E-01
Total: -0.282310132E-01 -0.282310132E-01 -0.282310132E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.728651567E-02 0.728651568E-02 0.728651568E-02
Electronic berry phase: 0.728649343E-02 0.728649340E-02 0.728649332E-02
Ionic: -0.162251718E+01 -0.162251718E+01 -0.162251718E+01
Total: -0.161523066E+01 -0.161523066E+01 -0.161523066E+01
Total: -0.161523068E+01 -0.161523068E+01 -0.161523068E+01
Stress tensor under a constant electric field:
@ -713,9 +711,14 @@ tolerances: {toldfe: 1.00E-14, }
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.61568996E-08 sigma(3 2)= 1.12505565E-06
sigma(2 2)= -5.61568996E-08 sigma(3 1)= 1.12505565E-06
sigma(3 3)= -5.61568996E-08 sigma(2 1)= 1.12505565E-06
sigma(1 1)= -5.60692470E-08 sigma(3 2)= 1.12502304E-06
sigma(2 2)= -5.60692470E-08 sigma(3 1)= 1.12502304E-06
sigma(3 3)= -5.60692470E-08 sigma(2 1)= 1.12502304E-06
scprqt: WARNING -
nstep= 7 was not enough SCF cycles to converge;
maximum energy difference= 9.823E-13 exceeds toldfe= 1.000E-15
--- !ResultsGS
@ -728,29 +731,29 @@ lattice_vectors:
lattice_lengths: [ 7.27286, 7.27286, 7.27286, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7201952E+02
convergence: {deltae: -3.553E-15, res2: 5.852E-13, residm: 3.359E-07, diffor: null, }
convergence: {deltae: -9.823E-13, res2: 2.848E-11, residm: 3.359E-07, diffor: null, }
etotal : -9.28213329E+00
entropy : 0.00000000E+00
fermie : 1.47766168E-01
fermie : 1.47766155E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.61568996E-08, 1.12505565E-06, 1.12505565E-06, ]
- [ 1.12505565E-06, -5.61568996E-08, 1.12505565E-06, ]
- [ 1.12505565E-06, 1.12505565E-06, -5.61568996E-08, ]
pressure_GPa: 1.6522E-03
- [ -5.60692470E-08, 1.12502304E-06, 1.12502304E-06, ]
- [ 1.12502304E-06, -5.60692470E-08, 1.12502304E-06, ]
- [ 1.12502304E-06, 1.12502304E-06, -5.60692470E-08, ]
pressure_GPa: 1.6496E-03
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
- [ -2.25322042E-04, -2.25322042E-04, -2.25322042E-04, ]
- [ 2.25322042E-04, 2.25322042E-04, 2.25322042E-04, ]
force_length_stats: {min: 3.90269225E-04, max: 3.90269225E-04, mean: 3.90269225E-04, }
- [ -2.25315096E-04, -2.25315096E-04, -2.25315096E-04, ]
- [ 2.25315096E-04, 2.25315096E-04, 2.25315096E-04, ]
force_length_stats: {min: 3.90257194E-04, max: 3.90257194E-04, mean: 3.90257194E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.91221899
2 2.00000 0.97939146
1 2.00000 2.91221890
2 2.00000 0.97939154
================================================================================
----iterations are completed or convergence reached----
@ -759,23 +762,23 @@ force_length_stats: {min: 3.90269225E-04, max: 3.90269225E-04, mean: 3.902
reduced coordinates (array xred) for 2 atoms
0.250000000000 0.250000000000 0.250000000000
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 2.3175E-03; max dE/dt= 2.3175E-03; dE/dt below (all hartree)
1 0.002317485098 0.002317485098 0.002317485098
2 -0.002317557138 -0.002317557138 -0.002317557138
rms dE/dt= 2.3174E-03; max dE/dt= 2.3174E-03; dE/dt below (all hartree)
1 0.002317435211 0.002317435211 0.002317435211
2 -0.002317464137 -0.002317464137 -0.002317464137
cartesian coordinates (angstrom) at end:
1 1.36069616633626 1.36069616633626 1.36069616633626
2 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00022532204220 -0.00022532204220 -0.00022532204220
2 0.00022532204220 0.00022532204220 0.00022532204220
frms,max,avg= 2.2532204E-04 2.2532204E-04 3.502E-09 3.502E-09 3.502E-09 h/b
1 -0.00022531509601 -0.00022531509601 -0.00022531509601
2 0.00022531509601 0.00022531509601 0.00022531509601
frms,max,avg= 2.2531510E-04 2.2531510E-04 1.406E-09 1.406E-09 1.406E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.01158652429269 -0.01158652429269 -0.01158652429269
2 0.01158652429269 0.01158652429269 0.01158652429269
frms,max,avg= 1.1586524E-02 1.1586524E-02 1.801E-07 1.801E-07 1.801E-07 e/A
1 -0.01158616710530 -0.01158616710530 -0.01158616710530
2 0.01158616710530 0.01158616710530 0.01158616710530
frms,max,avg= 1.1586167E-02 1.1586167E-02 7.231E-08 7.231E-08 7.231E-08 e/A
length scales= 7.272856583600 7.272856583600 7.272856583600 bohr
= 3.848629945385 3.848629945385 3.848629945385 angstroms
Fermi (or HOMO) energy (hartree) = 0.14777 Average Vxc (hartree)= -0.34161
@ -788,35 +791,35 @@ force_length_stats: {min: 3.90269225E-04, max: 3.90269225E-04, mean: 3.902
--- !EnergyTerms
iteration_state : {dtset: 21, }
comment : Components of total free energy in Hartree
kinetic : 3.34100192857300E+00
hartree : 8.79632594211369E-01
xc : -3.16747526442672E+00
kinetic : 3.34100188815513E+00
hartree : 8.79632534811487E-01
xc : -3.16747525196556E+00
Ewald energy : -8.74753884992007E+00
psp_core : 2.23690616503296E-01
local_psp : -3.33508928177684E+00
non_local_psp : 1.52134148051502E+00
electric : 2.30349128097515E-03
kohn_sham : -9.28443677632095E+00
total_energy : -9.28213328503998E+00
local_psp : -3.33508919614025E+00
non_local_psp : 1.52134148220321E+00
electric : 2.30349131277372E-03
kohn_sham : -9.28443677635276E+00
total_energy : -9.28213328503999E+00
total_energy_eV : -2.52579691858906E+02
band_energy : -4.47152910189183E-02
band_energy : -4.47154101475814E-02
...
Constant unreduced E calculation - final values:
(a. u.)
E: 1.000000000E-04 1.000000000E-04 1.000000000E-04
P: -2.823101278E-02 -2.823101278E-02 -2.823101278E-02
P: -2.823101317E-02 -2.823101317E-02 -2.823101317E-02
ebar: 1.028537242E-03 1.028537242E-03 1.028537242E-03
pbar: -3.648852804E+00 -3.648852804E+00 -3.648852804E+00
pbar: -3.648852854E+00 -3.648852854E+00 -3.648852854E+00
e: 2.104603012E-04 2.104603012E-04 2.104603012E-04
p: -7.466318466E-01 -7.466318466E-01 -7.466318466E-01
p: -7.466318569E-01 -7.466318569E-01 -7.466318568E-01
(S.I.), that is V/m for E, and C/m^2 for P
- E: 5.142206319E+07 5.142206319E+07 5.142206319E+07
P: -1.615230663E+00 -1.615230663E+00 -1.615230663E+00
P: -1.615230685E+00 -1.615230685E+00 -1.615230685E+00
Please check: COMMENT -
@ -827,14 +830,14 @@ Constant unreduced E calculation - final values:
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.61568996E-08 sigma(3 2)= 1.12505565E-06
sigma(2 2)= -5.61568996E-08 sigma(3 1)= 1.12505565E-06
sigma(3 3)= -5.61568996E-08 sigma(2 1)= 1.12505565E-06
sigma(1 1)= -5.60692470E-08 sigma(3 2)= 1.12502304E-06
sigma(2 2)= -5.60692470E-08 sigma(3 1)= 1.12502304E-06
sigma(3 3)= -5.60692470E-08 sigma(2 1)= 1.12502304E-06
-Cartesian components of stress tensor (GPa) [Pressure= 1.6522E-03 GPa]
- sigma(1 1)= -1.65219275E-03 sigma(3 2)= 3.31002745E-02
- sigma(2 2)= -1.65219275E-03 sigma(3 1)= 3.31002745E-02
- sigma(3 3)= -1.65219275E-03 sigma(2 1)= 3.31002745E-02
-Cartesian components of stress tensor (GPa) [Pressure= 1.6496E-03 GPa]
- sigma(1 1)= -1.64961392E-03 sigma(3 2)= 3.30993151E-02
- sigma(2 2)= -1.64961392E-03 sigma(3 1)= 3.30993151E-02
- sigma(3 3)= -1.64961392E-03 sigma(2 1)= 3.30993151E-02
================================================================================
== DATASET 31 ==================================================================
@ -862,7 +865,7 @@ meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
ecut(hartree)= 5.513 => boxcut(ratio)= 2.08150
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file tffield_6o_DS11_WFK.nc
-inwffil : will read wavefunctions from disk file tffield_6o_DS11_WFK
_setup2: Arith. and geom. avg. npw (full set) are 167.843 167.817
initberry: for direction 1, nkstr = 6, nstr = 144
initberry: for direction 2, nkstr = 6, nstr = 144
@ -878,19 +881,18 @@ _setup2: Arith. and geom. avg. npw (full set) are 167.843 167.817
--- !BeginCycle
iteration_state: {dtset: 31, }
solver: {iscf: 7, nstep: 8, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-14, }
solver: {iscf: 7, nstep: 7, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -9.2866373122587 -9.287E+00 4.038E-04 4.809E-02
ETOT 2 -9.2867432238542 -1.059E-04 3.363E-07 2.273E-03
ETOT 3 -9.2867480237609 -4.800E-06 3.438E-07 3.964E-05
ETOT 1 -9.2866373039870 -9.287E+00 4.038E-04 4.810E-02
ETOT 2 -9.2867432236596 -1.059E-04 3.363E-07 2.273E-03
ETOT 3 -9.2867480237615 -4.800E-06 3.438E-07 3.964E-05
ETOT 4 -9.2867480803693 -5.661E-08 3.335E-07 1.149E-06
ETOT 5 -9.2867480814307 -1.061E-09 3.351E-07 3.233E-08
ETOT 6 -9.2867480814980 -6.734E-11 3.353E-07 1.154E-09
ETOT 7 -9.2867480814989 -9.006E-13 3.354E-07 2.682E-11
ETOT 8 -9.2867480814990 -6.573E-14 3.354E-07 5.412E-13
ETOT 5 -9.2867480814306 -1.061E-09 3.351E-07 3.233E-08
ETOT 6 -9.2867480814980 -6.742E-11 3.353E-07 1.154E-09
ETOT 7 -9.2867480814989 -9.042E-13 3.354E-07 2.682E-11
Computing the polarization (Berry phase) for reciprocal vector:
0.16667 0.00000 0.00000 (in reduced coordinates)
@ -899,13 +901,13 @@ tolerances: {toldfe: 1.00E-14, }
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.047140186E-03
Electronic Berry phase 1.047131980E-03
Ionic phase -7.500000000E-01
Total phase -7.489528598E-01
Remapping in [-1,1] -7.489528598E-01
Total phase -7.489528680E-01
Remapping in [-1,1] -7.489528680E-01
Polarization -1.634985120E-02 (a.u. of charge)/bohr^2
Polarization -9.354528366E-01 C/m^2
Polarization -1.634985138E-02 (a.u. of charge)/bohr^2
Polarization -9.354528468E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
@ -915,13 +917,13 @@ tolerances: {toldfe: 1.00E-14, }
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.047140206E-03
Electronic Berry phase 1.047131979E-03
Ionic phase -7.500000000E-01
Total phase -7.489528598E-01
Remapping in [-1,1] -7.489528598E-01
Total phase -7.489528680E-01
Remapping in [-1,1] -7.489528680E-01
Polarization -1.634985120E-02 (a.u. of charge)/bohr^2
Polarization -9.354528366E-01 C/m^2
Polarization -1.634985138E-02 (a.u. of charge)/bohr^2
Polarization -9.354528468E-01 C/m^2
Computing the polarization (Berry phase) for reciprocal vector:
@ -931,26 +933,26 @@ tolerances: {toldfe: 1.00E-14, }
Number of k points in string: 6
Summary of the results
Electronic Berry phase 1.047140231E-03
Electronic Berry phase 1.047131986E-03
Ionic phase -7.500000000E-01
Total phase -7.489528598E-01
Remapping in [-1,1] -7.489528598E-01
Total phase -7.489528680E-01
Remapping in [-1,1] -7.489528680E-01
Polarization -1.634985120E-02 (a.u. of charge)/bohr^2
Polarization -9.354528365E-01 C/m^2
Polarization -1.634985138E-02 (a.u. of charge)/bohr^2
Polarization -9.354528468E-01 C/m^2
Polarization in cartesian coordinates (a.u.):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.395935815E-04 0.395935812E-04 0.395935807E-04
Electronic berry phase: 0.395932701E-04 0.395932701E-04 0.395932700E-04
Ionic: -0.283583666E-01 -0.283583666E-01 -0.283583666E-01
Total: -0.283187730E-01 -0.283187730E-01 -0.283187730E-01
Total: -0.283187733E-01 -0.283187733E-01 -0.283187733E-01
Polarization in cartesian coordinates (C/m^2):
(the sum of the electronic and ionic Berry phase has been folded into [-1, 1])
Electronic berry phase: 0.226533732E-02 0.226533730E-02 0.226533728E-02
Electronic berry phase: 0.226531951E-02 0.226531951E-02 0.226531950E-02
Ionic: -0.162251718E+01 -0.162251718E+01 -0.162251718E+01
Total: -0.162025184E+01 -0.162025184E+01 -0.162025184E+01
Total: -0.162025186E+01 -0.162025186E+01 -0.162025186E+01
Stress tensor under a constant electric field:
@ -961,14 +963,14 @@ tolerances: {toldfe: 1.00E-14, }
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.98263200E-08 sigma(3 2)= -1.12135864E-06
sigma(2 2)= 4.98263200E-08 sigma(3 1)= -1.12135864E-06
sigma(3 3)= 4.98263200E-08 sigma(2 1)= -1.12135864E-06
sigma(1 1)= 4.98888193E-08 sigma(3 2)= -1.12139547E-06
sigma(2 2)= 4.98888193E-08 sigma(3 1)= -1.12139547E-06
sigma(3 3)= 4.98888193E-08 sigma(2 1)= -1.12139547E-06
scprqt: WARNING -
nstep= 8 was not enough SCF cycles to converge;
maximum energy difference= 6.573E-14 exceeds toldfe= 1.000E-14
nstep= 7 was not enough SCF cycles to converge;
maximum energy difference= 9.042E-13 exceeds toldfe= 1.000E-15
--- !ResultsGS
@ -981,54 +983,54 @@ lattice_vectors:
lattice_lengths: [ 7.27286, 7.27286, 7.27286, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7201952E+02
convergence: {deltae: -6.573E-14, res2: 5.412E-13, residm: 3.354E-07, diffor: null, }
convergence: {deltae: -9.042E-13, res2: 2.682E-11, residm: 3.354E-07, diffor: null, }
etotal : -9.28674808E+00
entropy : 0.00000000E+00
fermie : 1.47761362E-01
fermie : 1.47761347E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.98263200E-08, -1.12135864E-06, -1.12135864E-06, ]
- [ -1.12135864E-06, 4.98263200E-08, -1.12135864E-06, ]
- [ -1.12135864E-06, -1.12135864E-06, 4.98263200E-08, ]
pressure_GPa: -1.4659E-03
- [ 4.98888193E-08, -1.12139547E-06, -1.12139547E-06, ]
- [ -1.12139547E-06, 4.98888193E-08, -1.12139547E-06, ]
- [ -1.12139547E-06, -1.12139547E-06, 4.98888193E-08, ]
pressure_GPa: -1.4678E-03
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
- [ 2.25482730E-04, 2.25482730E-04, 2.25482730E-04, ]
- [ -2.25482730E-04, -2.25482730E-04, -2.25482730E-04, ]
force_length_stats: {min: 3.90547545E-04, max: 3.90547545E-04, mean: 3.90547545E-04, }
- [ 2.25488484E-04, 2.25488484E-04, 2.25488484E-04, ]
- [ -2.25488484E-04, -2.25488484E-04, -2.25488484E-04, ]
force_length_stats: {min: 3.90557511E-04, max: 3.90557511E-04, mean: 3.90557511E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 2.91221874
2 2.00000 0.97936854
1 2.00000 2.91221866
2 2.00000 0.97936861
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 56.563E-09; max= 33.536E-08
Mean square residual over all n,k,spin= 56.562E-09; max= 33.536E-08
reduced coordinates (array xred) for 2 atoms
0.250000000000 0.250000000000 0.250000000000
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 2.3192E-03; max dE/dt= 2.3192E-03; dE/dt below (all hartree)
1 -0.002319144930 -0.002319144930 -0.002319144930
2 0.002319202781 0.002319202781 0.002319202781
rms dE/dt= 2.3192E-03; max dE/dt= 2.3193E-03; dE/dt below (all hartree)
1 -0.002319185482 -0.002319185482 -0.002319185482
2 0.002319280588 0.002319280588 0.002319280588
cartesian coordinates (angstrom) at end:
1 1.36069616633626 1.36069616633626 1.36069616633626
2 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00022548273033 0.00022548273033 0.00022548273033
2 -0.00022548273033 -0.00022548273033 -0.00022548273033
frms,max,avg= 2.2548273E-04 2.2548273E-04 -2.812E-09 -2.812E-09 -2.812E-09 h/b
1 0.00022548848411 0.00022548848411 0.00022548848411
2 -0.00022548848411 -0.00022548848411 -0.00022548848411
frms,max,avg= 2.2548848E-04 2.2548848E-04 -4.623E-09 -4.623E-09 -4.623E-09 h/b
cartesian forces (eV/Angstrom) at end:
1 0.01159478720754 0.01159478720754 0.01159478720754
2 -0.01159478720754 -0.01159478720754 -0.01159478720754
frms,max,avg= 1.1594787E-02 1.1594787E-02 -1.446E-07 -1.446E-07 -1.446E-07 e/A
1 0.01159508307877 0.01159508307877 0.01159508307877
2 -0.01159508307877 -0.01159508307877 -0.01159508307877
frms,max,avg= 1.1595083E-02 1.1595083E-02 -2.377E-07 -2.377E-07 -2.377E-07 e/A
length scales= 7.272856583600 7.272856583600 7.272856583600 bohr
= 3.848629945385 3.848629945385 3.848629945385 angstroms
Fermi (or HOMO) energy (hartree) = 0.14776 Average Vxc (hartree)= -0.34161
@ -1041,35 +1043,35 @@ force_length_stats: {min: 3.90547545E-04, max: 3.90547545E-04, mean: 3.905
--- !EnergyTerms
iteration_state : {dtset: 31, }
comment : Components of total free energy in Hartree
kinetic : 3.34100547798698E+00
hartree : 8.79641013961626E-01
xc : -3.16747584723988E+00
kinetic : 3.34100544584628E+00
hartree : 8.79640963114655E-01
xc : -3.16747583716300E+00
Ewald energy : -8.74753884992007E+00
psp_core : 2.23690616503296E-01
local_psp : -3.33506995669394E+00
non_local_psp : 1.52131076632828E+00
electric : -2.31130242528207E-03
kohn_sham : -9.28443677907370E+00
total_energy : -9.28674808149898E+00
total_energy_eV : -2.52705266856787E+02
band_energy : -4.47085741969330E-02
local_psp : -3.33506988726518E+00
non_local_psp : 1.52131076983575E+00
electric : -2.31130245066483E-03
kohn_sham : -9.28443677904827E+00
total_energy : -9.28674808149893E+00
total_energy_eV : -2.52705266856786E+02
band_energy : -4.47086972955255E-02
...
Constant unreduced E calculation - final values:
(a. u.)
E: -1.000000000E-04 -1.000000000E-04 -1.000000000E-04
P: -2.831877297E-02 -2.831877297E-02 -2.831877297E-02
P: -2.831877328E-02 -2.831877328E-02 -2.831877328E-02
ebar: -1.028537242E-03 -1.028537242E-03 -1.028537242E-03
pbar: -3.660195791E+00 -3.660195791E+00 -3.660195791E+00
pbar: -3.660195831E+00 -3.660195831E+00 -3.660195831E+00
e: -2.104603012E-04 -2.104603012E-04 -2.104603012E-04
p: -7.489528598E-01 -7.489528598E-01 -7.489528598E-01
p: -7.489528680E-01 -7.489528680E-01 -7.489528680E-01
(S.I.), that is V/m for E, and C/m^2 for P
- E: -5.142206319E+07 -5.142206319E+07 -5.142206319E+07
P: -1.620251841E+00 -1.620251841E+00 -1.620251841E+00
P: -1.620251859E+00 -1.620251859E+00 -1.620251859E+00
Please check: COMMENT -
@ -1080,14 +1082,14 @@ Constant unreduced E calculation - final values:
--------------------------------------------------------------------------------
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.98263200E-08 sigma(3 2)= -1.12135864E-06
sigma(2 2)= 4.98263200E-08 sigma(3 1)= -1.12135864E-06
sigma(3 3)= 4.98263200E-08 sigma(2 1)= -1.12135864E-06
sigma(1 1)= 4.98888193E-08 sigma(3 2)= -1.12139547E-06
sigma(2 2)= 4.98888193E-08 sigma(3 1)= -1.12139547E-06
sigma(3 3)= 4.98888193E-08 sigma(2 1)= -1.12139547E-06
-Cartesian components of stress tensor (GPa) [Pressure= -1.4659E-03 GPa]
- sigma(1 1)= 1.46594070E-03 sigma(3 2)= -3.29915046E-02
- sigma(2 2)= 1.46594070E-03 sigma(3 1)= -3.29915046E-02
- sigma(3 3)= 1.46594070E-03 sigma(2 1)= -3.29915046E-02
-Cartesian components of stress tensor (GPa) [Pressure= -1.4678E-03 GPa]
- sigma(1 1)= 1.46777949E-03 sigma(3 2)= -3.29925881E-02
- sigma(2 2)= 1.46777949E-03 sigma(3 1)= -3.29925881E-02
- sigma(3 3)= 1.46777949E-03 sigma(2 1)= -3.29925881E-02
== END DATASET(S) ==============================================================
================================================================================
@ -1104,15 +1106,15 @@ Constant unreduced E calculation - final values:
efield11 0.00000000E+00 0.00000000E+00 0.00000000E+00
efield21 1.00000000E-04 1.00000000E-04 1.00000000E-04
efield31 -1.00000000E-04 -1.00000000E-04 -1.00000000E-04
etotal11 -9.2844385682E+00
etotal11 -9.2844385681E+00
etotal21 -9.2821332850E+00
etotal31 -9.2867480815E+00
fcart11 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart21 -2.2532204220E-04 -2.2532204220E-04 -2.2532204220E-04
2.2532204220E-04 2.2532204220E-04 2.2532204220E-04
fcart31 2.2548273033E-04 2.2548273033E-04 2.2548273033E-04
-2.2548273033E-04 -2.2548273033E-04 -2.2548273033E-04
fcart11 2.0452629182E-31 8.9201140454E-48 -2.0452629182E-31
-2.0452629182E-31 -8.9201140454E-48 2.0452629182E-31
fcart21 -2.2531509601E-04 -2.2531509601E-04 -2.2531509601E-04
2.2531509601E-04 2.2531509601E-04 2.2531509601E-04
fcart31 2.2548848411E-04 2.2548848411E-04 2.2548848411E-04
-2.2548848411E-04 -2.2548848411E-04 -2.2548848411E-04
- fftalg 312
getwfk11 0
getwfk21 11
@ -1262,7 +1264,7 @@ P mkmem31 91
nkpt11 28
nkpt21 91
nkpt31 91
nstep 8
nstep 7
nsym11 24
nsym21 6
nsym31 6
@ -1279,12 +1281,12 @@ P mkmem31 91
spgroup11 216
spgroup21 160
spgroup31 160
strten11 2.0949234003E-10 2.0949234003E-10 2.0949233993E-10
strten11 8.5379949530E-11 8.5379949530E-11 8.5379949530E-11
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten21 -5.6156899565E-08 -5.6156899565E-08 -5.6156899565E-08
1.1250556534E-06 1.1250556534E-06 1.1250556534E-06
strten31 4.9826319995E-08 4.9826319995E-08 4.9826319995E-08
-1.1213586368E-06 -1.1213586368E-06 -1.1213586368E-06
strten21 -5.6069247001E-08 -5.6069247001E-08 -5.6069247000E-08
1.1250230419E-06 1.1250230419E-06 1.1250230419E-06
strten31 4.9888819345E-08 4.9888819345E-08 4.9888819346E-08
-1.1213954656E-06 -1.1213954656E-06 -1.1213954656E-06
symafm11 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1 1 1 1 1
1 1 1 1
@ -1326,7 +1328,7 @@ P mkmem31 91
tnons31 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000
toldfe 1.00000000E-14 Hartree
toldfe 1.00000000E-15 Hartree
typat 1 2
wtk11 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
@ -1382,19 +1384,13 @@ P mkmem31 91
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Specification of an extensible and portable file format for electronic structure and crystallographic data
- X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,
- Comput. Material Science 43, 1056 (2008).
- Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008
-
- [2] Libxc: A library of exchange and correlation functionals for density functional theory.
- [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
-
- [3] The Abinit project: Impact, environment and recent developments.
- [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,
@ -1411,12 +1407,12 @@ P mkmem31 91
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [4] Optimized norm-conserving Vanderbilt pseudopotentials.
- [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
-
- [5] ABINIT: Overview, and focus on selected capabilities
- [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,
@ -1433,7 +1429,7 @@ P mkmem31 91
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [6] Recent developments in the ABINIT software package.
- [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
@ -1451,10 +1447,10 @@ P mkmem31 91
- 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= 38.6 wall= 40.6
- Proc. 0 individual time (sec): cpu= 11.8 wall= 11.9
================================================================================
Calculation completed.
.Delivered 13 WARNINGs and 13 COMMENTs to log file.
+Overall time at end (sec) : cpu= 38.6 wall= 40.6
.Delivered 12 WARNINGs and 14 COMMENTs to log file.
+Overall time at end (sec) : cpu= 11.8 wall= 11.9