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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h09 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t48/t48.abi
- output file -> t48.abo
- root for input files -> t48i
- root for output files -> t48o
DATASET 1 : space group Pm m 2 (# 25); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 280 nfft = 9600 nkpt = 1
================================================================================
P This job should need less than 3.330 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.075 Mbytes.
================================================================================
DATASET 2 : space group Pm m 2 (# 25); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 280 nfft = 9600 nkpt = 1
================================================================================
P This job should need less than 3.330 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.075 Mbytes.
================================================================================
DATASET 3 : space group Pm m 2 (# 25); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 280 nfft = 9600 nkpt = 1
================================================================================
P This job should need less than 3.330 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.075 Mbytes.
================================================================================
DATASET 4 : space group Pm m 2 (# 25); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 280 nfft = 9600 nkpt = 1
================================================================================
P This job should need less than 3.330 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.075 Mbytes.
================================================================================
DATASET 5 : space group Pm m 2 (# 25); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 1 mffmem = 1 mkmem = 1
mpw = 280 nfft = 9600 nkpt = 1
================================================================================
P This job should need less than 3.330 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.006 Mbytes ; DEN or POT disk file : 0.075 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.2000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 1.00800000E+00
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 4.50000000E+00 Hartree
- fftalg 512
getwfk -1
istwfk 2
ixc 16
jdtset 1 2 3 4 5
kptopt 0
P mkmem 1
natom 2
nband 1
ndtset 5
ngfft 24 20 20
nkpt 1
nline 3
nsym 4
ntypat 1
occ 2.000000
spgroup 25
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
tolvrs 5.00000000E-16
typat 1 1
xangst1 -2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
2.9782093299E-01 0.0000000000E+00 0.0000000000E+00
xangst2 -2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
2.9813843932E-01 0.0000000000E+00 0.0000000000E+00
xangst3 -2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
xangst4 -2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
2.9877345197E-01 0.0000000000E+00 0.0000000000E+00
xangst5 -2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
2.9909095830E-01 0.0000000000E+00 0.0000000000E+00
xcart1 -5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
5.6280000000E-01 0.0000000000E+00 0.0000000000E+00
xcart2 -5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
5.6340000000E-01 0.0000000000E+00 0.0000000000E+00
xcart3 -5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
xcart4 -5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
5.6460000000E-01 0.0000000000E+00 0.0000000000E+00
xcart5 -5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
5.6520000000E-01 0.0000000000E+00 0.0000000000E+00
xred1 -4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
4.6900000000E-02 0.0000000000E+00 0.0000000000E+00
xred2 -4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
4.6950000000E-02 0.0000000000E+00 0.0000000000E+00
xred3 -4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
xred4 -4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
4.7050000000E-02 0.0000000000E+00 0.0000000000E+00
xred5 -4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
4.7100000000E-02 0.0000000000E+00 0.0000000000E+00
znucl 1.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 280, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: HCTH93 functional - ixc=16
Citation for XC functional:
F.A. Hamprecht, A.J. Cohen, D.J. Tozer, N.C. Handy, JCP 109, 6264 (1998)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.2000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/1h.pspnc
- Troullier-Martins psp for element H Thu Oct 27 17:28:54 EDT 1994
- 1.00000 1.00000 940714 znucl, zion, pspdat
1 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 7.740 11.990 0 1.5855604 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
Note: local psp for atom with Z= 1.0
pspatm : epsatm= 0.04198703
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
1.67948119E-01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 559.000 559.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 30, nline: 3, wfoptalg: 0, }
tolerances: {tolvrs: 5.00E-16, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.1101681131145 -1.110E+00 5.217E-04 1.267E+01
ETOT 2 -1.1113619652279 -1.194E-03 4.982E-10 3.831E+00
ETOT 3 -1.1116065838535 -2.446E-04 4.684E-07 5.937E-01
ETOT 4 -1.1116087233162 -2.139E-06 2.511E-09 7.230E-02
ETOT 5 -1.1116090312976 -3.080E-07 6.946E-10 8.090E-04
ETOT 6 -1.1116090316589 -3.613E-10 2.110E-12 5.139E-05
ETOT 7 -1.1116090317412 -8.235E-11 1.004E-13 5.468E-06
ETOT 8 -1.1116090317455 -4.332E-12 1.266E-14 9.481E-09
ETOT 9 -1.1116090317456 -1.108E-13 2.360E-16 1.388E-09
ETOT 10 -1.1116090317457 -9.992E-15 4.703E-17 4.369E-11
ETOT 11 -1.1116090317456 4.219E-14 3.381E-19 9.984E-12
ETOT 12 -1.1116090317456 -1.510E-14 7.140E-19 3.192E-12
ETOT 13 -1.1116090317457 -3.908E-14 9.386E-21 1.503E-13
ETOT 14 -1.1116090317456 2.465E-14 3.284E-21 1.162E-14
ETOT 15 -1.1116090317457 -1.665E-14 1.332E-22 6.356E-15
ETOT 16 -1.1116090317456 2.620E-14 3.264E-23 1.539E-16
At SCF step 16 vres2 = 1.54E-16 < tolvrs= 5.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.92933889E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.12746612E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.12746612E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 12.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+03
convergence: {deltae: 2.620E-14, res2: 1.539E-16, residm: 3.264E-23, diffor: null, }
etotal : -1.11160903E+00
entropy : 0.00000000E+00
fermie : -4.07637770E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.92933889E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.12746612E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.12746612E-04, ]
pressure_GPa: -3.1931E-01
xred :
- [ -4.7000E-02, 0.0000E+00, 0.0000E+00, H]
- [ 4.6900E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.45526121E-01, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.45526121E-01, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.45526121E-01, max: 2.45526121E-01, mean: 2.45526121E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.61106637
2 2.00000 1.60914825
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.636E-24; max= 32.636E-24
reduced coordinates (array xred) for 2 atoms
-0.047000000000 0.000000000000 0.000000000000
0.046900000000 0.000000000000 0.000000000000
rms dE/dt= 1.7011E+00; max dE/dt= 2.9463E+00; dE/dt below (all hartree)
1 2.946313355114 0.000000000000 0.000000000000
2 -2.946313554071 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.29845594564476 0.00000000000000 0.00000000000000
2 0.29782093299445 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.24552612121607 -0.00000000000000 -0.00000000000000
2 0.24552612121607 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.4175457E-01 2.4552612E-01 8.290E-09 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -12.62545972051469 -0.00000000000000 -0.00000000000000
2 12.62545972051469 -0.00000000000000 -0.00000000000000
frms,max,avg= 7.2893126E+00 1.2625460E+01 4.263E-07 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 10.000000000000 10.000000000000 bohr
= 6.350126503080 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t48o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.40764 Average Vxc (hartree)= -0.06889
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40764
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.13640500113847E+00
hartree : 8.57161172866078E-01
xc : -7.36115436190586E-01
Ewald energy : 3.60683130499491E-01
psp_core : 1.39956766170961E-04
local_psp : -2.72988285682525E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.11160903174563E+00
total_energy_eV : -3.02484200650734E+01
band_energy : -8.15275540948978E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.92933889E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.12746612E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.12746612E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.1931E-01 GPa]
- sigma(1 1)= -5.67631002E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.31711929E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.31711929E+00 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: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 280, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: HCTH93 functional - ixc=16
Citation for XC functional:
F.A. Hamprecht, A.J. Cohen, D.J. Tozer, N.C. Handy, JCP 109, 6264 (1998)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.2000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t48o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 559.000 559.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 30, nline: 3, wfoptalg: 0, }
tolerances: {tolvrs: 5.00E-16, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.1117560995683 -1.112E+00 7.990E-13 1.135E-03
ETOT 2 -1.1117561098329 -1.026E-08 1.575E-14 2.638E-04
ETOT 3 -1.1117561110319 -1.199E-09 1.195E-11 2.583E-06
ETOT 4 -1.1117561111165 -8.469E-11 4.642E-13 2.272E-07
ETOT 5 -1.1117561111195 -2.904E-12 1.358E-14 4.226E-09
ETOT 6 -1.1117561111195 -1.443E-14 1.836E-17 3.235E-10
ETOT 7 -1.1117561111195 -5.551E-15 5.235E-18 8.880E-12
ETOT 8 -1.1117561111195 9.992E-15 3.667E-19 8.602E-13
ETOT 9 -1.1117561111195 -9.104E-15 2.533E-20 5.916E-14
ETOT 10 -1.1117561111195 -2.665E-15 8.884E-22 2.952E-15
ETOT 11 -1.1117561111195 -1.643E-14 1.152E-23 2.456E-16
At SCF step 11 vres2 = 2.46E-16 < tolvrs= 5.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.92389466E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.12665301E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.12665301E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 12.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+03
convergence: {deltae: -1.643E-14, res2: 2.456E-16, residm: 1.152E-23, diffor: null, }
etotal : -1.11175611E+00
entropy : 0.00000000E+00
fermie : -4.07560659E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.92389466E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.12665301E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.12665301E-04, ]
pressure_GPa: -3.2305E-01
xred :
- [ -4.7000E-02, 0.0000E+00, 0.0000E+00, H]
- [ 4.6950E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.44738717E-01, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.44738717E-01, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.44738717E-01, max: 2.44738717E-01, mean: 2.44738717E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.61080658
2 2.00000 1.60904883
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.523E-24; max= 11.523E-24
reduced coordinates (array xred) for 2 atoms
-0.047000000000 0.000000000000 0.000000000000
0.046950000000 0.000000000000 0.000000000000
rms dE/dt= 1.6956E+00; max dE/dt= 2.9369E+00; dE/dt below (all hartree)
1 2.936864559844 0.000000000000 0.000000000000
2 -2.936864639604 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.29845594564476 0.00000000000000 0.00000000000000
2 0.29813843931961 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.24473871664366 -0.00000000000000 -0.00000000000000
2 0.24473871664366 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.4129996E-01 2.4473872E-01 3.323E-09 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -12.58496975283408 -0.00000000000000 -0.00000000000000
2 12.58496975283408 -0.00000000000000 -0.00000000000000
frms,max,avg= 7.2659357E+00 1.2584970E+01 1.709E-07 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 10.000000000000 10.000000000000 bohr
= 6.350126503080 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t48o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.40756 Average Vxc (hartree)= -0.06890
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40756
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.13608086147607E+00
hartree : 8.56962491498296E-01
xc : -7.36013069415043E-01
Ewald energy : 3.60211990582588E-01
psp_core : 1.39956766170961E-04
local_psp : -2.72913834202758E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.11175611111949E+00
total_energy_eV : -3.02524222983733E+01
band_energy : -8.15121317379227E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.92389466E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.12665301E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.12665301E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.2305E-01 GPa]
- sigma(1 1)= -5.66029256E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.31472703E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.31472703E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 280, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
GGA: HCTH93 functional - ixc=16
Citation for XC functional:
F.A. Hamprecht, A.J. Cohen, D.J. Tozer, N.C. Handy, JCP 109, 6264 (1998)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.2000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t48o_DS2_WFK
_setup2: Arith. and geom. avg. npw (full set) are 559.000 559.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 30, nline: 3, wfoptalg: 0, }
tolerances: {tolvrs: 5.00E-16, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.1119027069772 -1.112E+00 8.013E-13 8.909E-04
ETOT 2 -1.1119027172468 -1.027E-08 1.584E-14 1.888E-04
ETOT 3 -1.1119027184779 -1.231E-09 1.096E-11 2.948E-06
ETOT 4 -1.1119027185328 -5.497E-11 3.833E-13 7.354E-08
ETOT 5 -1.1119027185332 -3.364E-13 2.315E-15 1.248E-08
ETOT 6 -1.1119027185333 -1.030E-13 2.900E-16 1.143E-09
ETOT 7 -1.1119027185332 4.241E-14 2.722E-18 1.408E-10
ETOT 8 -1.1119027185333 -1.510E-14 2.927E-18 1.029E-11
ETOT 9 -1.1119027185332 1.843E-14 6.008E-21 1.120E-12
ETOT 10 -1.1119027185332 -2.220E-15 2.211E-21 1.956E-14
ETOT 11 -1.1119027185332 2.154E-14 2.445E-23 1.066E-16
At SCF step 11 vres2 = 1.07E-16 < tolvrs= 5.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.91845637E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.12584040E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.12584040E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 12.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+03
convergence: {deltae: 2.154E-14, res2: 1.066E-16, residm: 2.445E-23, diffor: null, }
etotal : -1.11190272E+00
entropy : 0.00000000E+00
fermie : -4.07483571E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.91845637E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.12584040E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.12584040E-04, ]
pressure_GPa: -3.2679E-01
xred :
- [ -4.7000E-02, 0.0000E+00, 0.0000E+00, H]
- [ 4.7000E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.43952928E-01, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.43952928E-01, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.43952928E-01, max: 2.43952928E-01, mean: 2.43952928E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.61054664
2 2.00000 1.61054664
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.447E-24; max= 24.447E-24
reduced coordinates (array xred) for 2 atoms
-0.047000000000 0.000000000000 0.000000000000
0.047000000000 0.000000000000 0.000000000000
rms dE/dt= 1.6902E+00; max dE/dt= 2.9274E+00; dE/dt below (all hartree)
1 2.927435141033 0.000000000000 0.000000000000
2 -2.927435141036 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.29845594564476 0.00000000000000 0.00000000000000
2 0.29845594564476 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.24395292841954 -0.00000000000000 -0.00000000000000
2 0.24395292841954 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.4084629E-01 2.4395293E-01 9.423E-14 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -12.54456290111773 -0.00000000000000 -0.00000000000000
2 12.54456290111773 -0.00000000000000 -0.00000000000000
frms,max,avg= 7.2426068E+00 1.2544563E+01 4.846E-12 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 10.000000000000 10.000000000000 bohr
= 6.350126503080 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t48o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.40748 Average Vxc (hartree)= -0.06891
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40748
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.13575677432555E+00
hartree : 8.56763791511741E-01
xc : -7.35910696494511E-01
Ewald energy : 3.59741353824815E-01
psp_core : 1.39956766170961E-04
local_psp : -2.72839389846699E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.11190271853322E+00
total_energy_eV : -3.02564116889851E+01
band_energy : -8.14967142287251E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.91845637E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.12584040E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.12584040E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.2679E-01 GPa]
- sigma(1 1)= -5.64429256E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.31233627E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.31233627E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 280, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 3.
Exchange-correlation functional for the present dataset will be:
GGA: HCTH93 functional - ixc=16
Citation for XC functional:
F.A. Hamprecht, A.J. Cohen, D.J. Tozer, N.C. Handy, JCP 109, 6264 (1998)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.2000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t48o_DS3_WFK
_setup2: Arith. and geom. avg. npw (full set) are 559.000 559.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 30, nline: 3, wfoptalg: 0, }
tolerances: {tolvrs: 5.00E-16, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.1120488433945 -1.112E+00 8.036E-13 6.436E-04
ETOT 2 -1.1120488536695 -1.028E-08 1.591E-14 1.378E-04
ETOT 3 -1.1120488549225 -1.253E-09 1.012E-11 2.994E-06
ETOT 4 -1.1120488549522 -2.972E-11 1.448E-13 2.077E-07
ETOT 5 -1.1120488549558 -3.596E-12 1.986E-14 1.738E-09
ETOT 6 -1.1120488549558 -3.331E-14 5.968E-17 1.414E-10
ETOT 7 -1.1120488549559 -2.265E-14 2.607E-18 1.323E-11
ETOT 8 -1.1120488549558 1.221E-14 6.941E-19 2.130E-13
ETOT 9 -1.1120488549558 -3.775E-15 1.353E-21 6.037E-14
ETOT 10 -1.1120488549558 2.665E-14 1.144E-21 2.126E-15
ETOT 11 -1.1120488549558 -1.110E-14 3.909E-23 2.273E-17
At SCF step 11 vres2 = 2.27E-17 < tolvrs= 5.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.91302402E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.12502831E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.12502831E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 12.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+03
convergence: {deltae: -1.110E-14, res2: 2.273E-17, residm: 3.909E-23, diffor: null, }
etotal : -1.11204885E+00
entropy : 0.00000000E+00
fermie : -4.07406507E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.91302402E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.12502831E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.12502831E-04, ]
pressure_GPa: -3.3053E-01
xred :
- [ -4.7000E-02, 0.0000E+00, 0.0000E+00, H]
- [ 4.7050E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.43168751E-01, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.43168751E-01, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.43168751E-01, max: 2.43168751E-01, mean: 2.43168751E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.61028656
2 2.00000 1.61044949
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 39.093E-24; max= 39.093E-24
reduced coordinates (array xred) for 2 atoms
-0.047000000000 0.000000000000 0.000000000000
0.047050000000 0.000000000000 0.000000000000
rms dE/dt= 1.6847E+00; max dE/dt= 2.9180E+00; dE/dt below (all hartree)
1 2.918025050621 0.000000000000 0.000000000000
2 -2.918024978356 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.29845594564476 0.00000000000000 0.00000000000000
2 0.29877345196991 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.24316875120738 -0.00000000000000 -0.00000000000000
2 0.24316875120738 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.4039354E-01 2.4316875E-01 -3.011E-09 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -12.50423889096038 -0.00000000000000 -0.00000000000000
2 12.50423889096038 -0.00000000000000 -0.00000000000000
frms,max,avg= 7.2193257E+00 1.2504239E+01 -1.548E-07 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 10.000000000000 10.000000000000 bohr
= 6.350126503080 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t48o_DS4_EIG
Fermi (or HOMO) energy (hartree) = -0.40741 Average Vxc (hartree)= -0.06891
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40741
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.13543274133816E+00
hartree : 8.56565074260479E-01
xc : -7.35808318029386E-01
Ewald energy : 3.59271219424895E-01
psp_core : 1.39956766170961E-04
local_psp : -2.72764952871615E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.11204885495583E+00
total_energy_eV : -3.02603882632765E+01
band_energy : -8.14813014478388E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.91302402E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.12502831E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.12502831E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.3053E-01 GPa]
- sigma(1 1)= -5.62831004E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.30994699E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.30994699E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 280, }
cutoff_energies: {ecut: 4.5, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 4.
Exchange-correlation functional for the present dataset will be:
GGA: HCTH93 functional - ixc=16
Citation for XC functional:
F.A. Hamprecht, A.J. Cohen, D.J. Tozer, N.C. Handy, JCP 109, 6264 (1998)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.2000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 20 20
ecut(hartree)= 4.500 => boxcut(ratio)= 2.09440
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t48o_DS4_WFK
_setup2: Arith. and geom. avg. npw (full set) are 559.000 559.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 7, nstep: 30, nline: 3, wfoptalg: 0, }
tolerances: {tolvrs: 5.00E-16, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.1121945097850 -1.112E+00 8.060E-13 5.243E-04
ETOT 2 -1.1121945200658 -1.028E-08 1.596E-14 1.176E-04
ETOT 3 -1.1121945212986 -1.233E-09 1.089E-11 1.321E-06
ETOT 4 -1.1121945213482 -4.962E-11 2.463E-13 4.237E-07
ETOT 5 -1.1121945213521 -3.942E-12 1.906E-14 7.625E-09
ETOT 6 -1.1121945213521 -2.109E-14 7.030E-17 3.422E-09
ETOT 7 -1.1121945213522 -2.309E-14 2.830E-17 6.980E-11
ETOT 8 -1.1121945213522 1.821E-14 1.177E-19 2.072E-11
ETOT 9 -1.1121945213521 8.882E-16 1.852E-19 1.785E-12
ETOT 10 -1.1121945213522 -2.887E-14 5.531E-21 5.112E-14
ETOT 11 -1.1121945213522 8.660E-15 1.162E-23 3.217E-17
At SCF step 11 vres2 = 3.22E-17 < tolvrs= 5.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.90759762E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.12421672E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.12421672E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 12.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+03
convergence: {deltae: 8.660E-15, res2: 3.217E-17, residm: 1.162E-23, diffor: null, }
etotal : -1.11219452E+00
entropy : 0.00000000E+00
fermie : -4.07329467E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.90759762E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.12421672E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.12421672E-04, ]
pressure_GPa: -3.3426E-01
xred :
- [ -4.7000E-02, 0.0000E+00, 0.0000E+00, H]
- [ 4.7100E-02, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ -2.42386181E-01, -0.00000000E+00, -0.00000000E+00, ]
- [ 2.42386181E-01, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 2.42386181E-01, max: 2.42386181E-01, mean: 2.42386181E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.61002633
2 2.00000 1.61035225
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.616E-24; max= 11.616E-24
reduced coordinates (array xred) for 2 atoms
-0.047000000000 0.000000000000 0.000000000000
0.047100000000 0.000000000000 0.000000000000
rms dE/dt= 1.6793E+00; max dE/dt= 2.9086E+00; dE/dt below (all hartree)
1 2.908634250960 0.000000000000 0.000000000000
2 -2.908634082574 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.29845594564476 0.00000000000000 0.00000000000000
2 0.29909095829507 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.24238618056390 -0.00000000000000 -0.00000000000000
2 0.24238618056390 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.3994173E-01 2.4238618E-01 -7.016E-09 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -12.46399749387895 -0.00000000000000 -0.00000000000000
2 12.46399749387895 -0.00000000000000 -0.00000000000000
frms,max,avg= 7.1960923E+00 1.2463997E+01 -3.608E-07 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 10.000000000000 10.000000000000 bohr
= 6.350126503080 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t48o_DS5_EIG
Fermi (or HOMO) energy (hartree) = -0.40733 Average Vxc (hartree)= -0.06892
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40733
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.13510876358900E+00
hartree : 8.56366340592153E-01
xc : -7.35705934398484E-01
Ewald energy : 3.58801586583330E-01
psp_core : 1.39956766170961E-04
local_psp : -2.72690523448434E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.11219452135217E+00
total_energy_eV : -3.02643520475028E+01
band_energy : -8.14658933469126E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.90759762E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.12421672E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.12421672E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.3426E-01 GPa]
- sigma(1 1)= -5.61234501E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.30755922E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.30755922E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.2000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 1.00800000E+00
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 4.50000000E+00 Hartree
etotal1 -1.1116090317E+00
etotal2 -1.1117561111E+00
etotal3 -1.1119027185E+00
etotal4 -1.1120488550E+00
etotal5 -1.1121945214E+00
fcart1 -2.4552612122E-01 -0.0000000000E+00 -0.0000000000E+00
2.4552612122E-01 -0.0000000000E+00 -0.0000000000E+00
fcart2 -2.4473871664E-01 -0.0000000000E+00 -0.0000000000E+00
2.4473871664E-01 -0.0000000000E+00 -0.0000000000E+00
fcart3 -2.4395292842E-01 -0.0000000000E+00 -0.0000000000E+00
2.4395292842E-01 -0.0000000000E+00 -0.0000000000E+00
fcart4 -2.4316875121E-01 -0.0000000000E+00 -0.0000000000E+00
2.4316875121E-01 -0.0000000000E+00 -0.0000000000E+00
fcart5 -2.4238618056E-01 -0.0000000000E+00 -0.0000000000E+00
2.4238618056E-01 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getwfk -1
istwfk 2
ixc 16
jdtset 1 2 3 4 5
kptopt 0
P mkmem 1
natom 2
nband 1
ndtset 5
ngfft 24 20 20
nkpt 1
nline 3
nsym 4
ntypat 1
occ 2.000000
spgroup 25
strten1 -1.9293388853E-04 1.1274661191E-04 1.1274661190E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 -1.9238946610E-04 1.1266530090E-04 1.1266530089E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 -1.9184563697E-04 1.1258404035E-04 1.1258404034E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 -1.9130240212E-04 1.1250283059E-04 1.1250283059E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 -1.9075976183E-04 1.1242167182E-04 1.1242167181E-04
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
tolvrs 5.00000000E-16
typat 1 1
xangst1 -2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
2.9782093299E-01 0.0000000000E+00 0.0000000000E+00
xangst2 -2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
2.9813843932E-01 0.0000000000E+00 0.0000000000E+00
xangst3 -2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
xangst4 -2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
2.9877345197E-01 0.0000000000E+00 0.0000000000E+00
xangst5 -2.9845594564E-01 0.0000000000E+00 0.0000000000E+00
2.9909095830E-01 0.0000000000E+00 0.0000000000E+00
xcart1 -5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
5.6280000000E-01 0.0000000000E+00 0.0000000000E+00
xcart2 -5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
5.6340000000E-01 0.0000000000E+00 0.0000000000E+00
xcart3 -5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
xcart4 -5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
5.6460000000E-01 0.0000000000E+00 0.0000000000E+00
xcart5 -5.6400000000E-01 0.0000000000E+00 0.0000000000E+00
5.6520000000E-01 0.0000000000E+00 0.0000000000E+00
xred1 -4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
4.6900000000E-02 0.0000000000E+00 0.0000000000E+00
xred2 -4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
4.6950000000E-02 0.0000000000E+00 0.0000000000E+00
xred3 -4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
xred4 -4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
4.7050000000E-02 0.0000000000E+00 0.0000000000E+00
xred5 -4.7000000000E-02 0.0000000000E+00 0.0000000000E+00
4.7100000000E-02 0.0000000000E+00 0.0000000000E+00
znucl 1.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- 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,
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In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
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- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 1.1 wall= 3.4
================================================================================
Calculation completed.
.Delivered 66 WARNINGs and 21 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.1 wall= 3.4
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