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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 19h07 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tspin_6/tspin_6.abi
- output file -> tspin_6.abo
- root for input files -> tspin_6i
- root for output files -> tspin_6o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/Bi.xml
DATASET 1 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 27 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 1
mpw = 523 nfft = 19683 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 46656
================================================================================
P This job should need less than 12.387 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.098 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
================================================================================
DATASET 2 : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 27 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 2
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 24 mffmem = 1 mkmem = 1
mpw = 1045 nfft = 19683 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 46656
================================================================================
P This job should need less than 14.192 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.385 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 2.08980370E+02
ecut 8.00000000E+00 Hartree
- fftalg 512
istwfk1 2
istwfk2 1
ixc -1012
jdtset 1 2
kptopt 4
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 1.00000000E+04
P mkmem 1
natom 1
nband1 12
nband2 24
ndtset 2
ngfft 27 27 27
ngfftdg 36 36 36
nkpt 1
nspinor1 1
nspinor2 2
nstep 20
nsym 1
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 1.000000 0.000000 0.000000 0.000000 0.000000
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
pawcpxocc1 1
pawcpxocc2 2
pawecutdg 1.50000000E+01 Hartree
pawspnorb1 0
pawspnorb2 1
spgroup 1
toldfe 1.00000000E-07 Hartree
tsmear 2.00000000E-02 Hartree
typat 1
useylm 1
znucl 83.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 1, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 523, }
cutoff_energies: {ecut: 8.0, pawecutdg: 15.0, }
electrons: {nelect: 1.50000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 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= 1.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 8.000 => boxcut(ratio)= 2.04204
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 15.000 => boxcut(ratio)= 2.06487
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/Bi.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/Bi.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/Bi.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.41545090
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2037 , AA= 0.82900E-04 BB= 0.68807E-02
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = 2.20876477
mmax= 2037
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1802 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
3.95948976E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1045.000 1045.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -72.027809853882 -7.203E+01 1.724E-01 5.231E-01
ETOT 2 -72.134026267456 -1.062E-01 7.733E-03 4.858E-01
ETOT 3 -72.126890413951 7.136E-03 4.166E-04 1.113E-01
ETOT 4 -72.125210711300 1.680E-03 6.127E-04 3.735E-03
ETOT 5 -72.125286317039 -7.561E-05 1.328E-05 6.207E-04
ETOT 6 -72.125299413173 -1.310E-05 1.644E-06 1.337E-04
ETOT 7 -72.125320347341 -2.093E-05 2.314E-07 6.286E-05
ETOT 8 -72.125326395842 -6.049E-06 7.632E-08 1.106E-05
ETOT 9 -72.125332523406 -6.128E-06 3.056E-08 3.132E-06
ETOT 10 -72.125333930733 -1.407E-06 1.567E-08 8.705E-07
ETOT 11 -72.125334964726 -1.034E-06 2.700E-08 1.466E-07
ETOT 12 -72.125335040798 -7.607E-08 1.053E-09 4.795E-08
ETOT 13 -72.125335118160 -7.736E-08 2.450E-09 2.655E-09
At SCF step 13, etot is converged :
for the second time, diff in etot= 7.736E-08 < toldfe= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.09402092E-04 sigma(3 2)= 2.20514668E-09
sigma(2 2)= 1.09403049E-04 sigma(3 1)= -2.05093035E-09
sigma(3 3)= 1.09406546E-04 sigma(2 1)= -1.42641446E-10
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -7.736E-08, res2: 2.655E-09, residm: 2.450E-09, diffor: null, }
etotal : -7.21253351E+01
entropy : 0.00000000E+00
fermie : -5.48649305E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.09402092E-04, -1.42641446E-10, -2.05093035E-09, ]
- [ -1.42641446E-10, 1.09403049E-04, 2.20514668E-09, ]
- [ -2.05093035E-09, 2.20514668E-09, 1.09406546E-04, ]
pressure_GPa: -3.2188E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.41545 12.15108926
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 8.209412042633911
Compensation charge over fine fft grid = 8.209407200788338
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
0.40263 -1.61298 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-1.61298 6.45222 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.23680 -0.00000 -0.00000 -3.55303 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 0.23680 -0.00000 0.00000 -3.55303 0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 0.23680 0.00000 0.00000 -3.55303 -0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -3.55303 0.00000 0.00000 52.17312 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -3.55303 0.00000 -0.00000 52.17312 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 0.00000 -3.55303 -0.00000 -0.00000 52.17312 -0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.90372 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.90372 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.90396 0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.90372 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
1.82773 -0.02670 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.02670 0.00039 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
0.00001 0.00001 1.08827 0.00001 0.00000 -0.00006 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00001 -0.00000 0.00001 1.08828 0.00000 -0.00000 -0.00006 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00001 -0.00000 0.00000 0.00000 1.08826 0.00000 0.00000 -0.00006 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00006 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.96655 0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 1.96655 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 1.96980 -0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 1.96655 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.718E-11; max= 24.496E-10
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 4.3248E-06; max dE/dt= 2.6791E-06; dE/dt below (all hartree)
1 0.000002679143 -0.000002533028 -0.000006520485
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -2.679E-07 2.533E-07 6.520E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 -1.378E-05 1.303E-05 3.353E-05 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file tspin_6o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.05486 Average Vxc (hartree)= -0.15358
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 12, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.86985 -0.86985 -0.86879 -0.86879 -0.86879 -0.43169 -0.05487 -0.05486
-0.05486 0.03215 0.13947 0.13947
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.00001 1.00000
0.99999 0.00000 0.00000 0.00000
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.55426724333075E+00
hartree : 3.38676691732203E+01
xc : -2.39825022735246E+00
Ewald energy : -3.19195966441566E+01
psp_core : 3.95948976035967E-01
local_psp : -9.67812649690924E+01
spherical_terms : 2.01897525543693E+01
internal : -7.20914738936452E+01
'-kT*entropy' : -3.38513750787052E-02
total_energy : -7.21253252687239E+01
total_energy_eV : -1.96262991191460E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -9.72015841386572E+00
Ewald energy : -3.19195966441566E+01
psp_core : 3.95948976035967E-01
xc_dc : -3.35734796949913E+01
spherical_terms : 2.72580203389586E+00
internal : -7.20914837430818E+01
'-kT*entropy' : -3.38513750787052E-02
total_energy_dc : -7.21253351181605E+01
total_energy_dc_eV : -1.96263017993140E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.09402092E-04 sigma(3 2)= 2.20514668E-09
sigma(2 2)= 1.09403049E-04 sigma(3 1)= -2.05093035E-09
sigma(3 3)= 1.09406546E-04 sigma(2 1)= -1.42641446E-10
-Cartesian components of stress tensor (GPa) [Pressure= -3.2188E+00 GPa]
- sigma(1 1)= 3.21872012E+00 sigma(3 2)= 6.48776443E-05
- sigma(2 2)= 3.21874827E+00 sigma(3 1)= -6.03404440E-05
- sigma(3 3)= 3.21885116E+00 sigma(2 1)= -4.19665552E-06
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 1, mband: 24, nsppol: 1, nspinor: 2, nspden: 1, mpw: 1045, }
cutoff_energies: {ecut: 8.0, pawecutdg: 15.0, }
electrons: {nelect: 1.50000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 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= 1.0000000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 8.000 => boxcut(ratio)= 2.04204
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 15.000 => boxcut(ratio)= 2.06487
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/Bi.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/Bi.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/Bi.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.41545090
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2037 , AA= 0.82900E-04 BB= 0.68807E-02
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = 2.20876477
mmax= 2037
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1802 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1045.000 1045.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -72.068352659549 -7.207E+01 1.755E-01 8.520E-02
ETOT 2 -72.203556975551 -1.352E-01 8.255E-03 5.254E-02
ETOT 3 -72.202795975537 7.610E-04 6.504E-05 2.078E-02
ETOT 4 -72.202042390761 7.536E-04 1.953E-05 1.503E-03
ETOT 5 -72.202036322758 6.068E-06 2.983E-06 4.688E-04
ETOT 6 -72.202088838535 -5.252E-05 8.072E-07 1.002E-04
ETOT 7 -72.202119552504 -3.071E-05 8.426E-08 3.490E-05
ETOT 8 -72.202140268210 -2.072E-05 1.177E-07 6.406E-06
ETOT 9 -72.202146518776 -6.251E-06 4.817E-08 1.775E-06
ETOT 10 -72.202149503910 -2.985E-06 3.461E-08 7.531E-08
ETOT 11 -72.202149634834 -1.309E-07 9.040E-09 1.537E-08
ETOT 12 -72.202149678313 -4.348E-08 3.430E-09 7.974E-10
ETOT 13 -72.202149678707 -3.940E-10 5.261E-10 2.248E-10
At SCF step 13, etot is converged :
for the second time, diff in etot= 3.940E-10 < toldfe= 1.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.20111025E-04 sigma(3 2)= 1.88240659E-09
sigma(2 2)= 1.20115829E-04 sigma(3 1)= 1.01040029E-09
sigma(3 3)= 1.20115798E-04 sigma(2 1)= 1.65923596E-10
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 10.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0000000E+03
convergence: {deltae: -3.940E-10, res2: 2.248E-10, residm: 5.261E-10, diffor: null, }
etotal : -7.22021497E+01
entropy : 0.00000000E+00
fermie : -3.59252953E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.20111025E-04, 1.65923596E-10, 1.01040029E-09, ]
- [ 1.65923596E-10, 1.20115829E-04, 1.88240659E-09, ]
- [ 1.01040029E-09, 1.88240659E-09, 1.20115798E-04, ]
pressure_GPa: -3.5339E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Bi]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.41545 12.24313769
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 8.138131962647034
Compensation charge over fine fft grid = 8.138122624180596
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Component up-up
=== REAL PART:
0.40484 -1.61667 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
-1.61667 6.45374 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.23738 -0.00000 0.00000 -3.55591 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 -0.00000 0.23738 -0.00000 0.00000 -3.55591 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.23738 -0.00000 0.00000 -3.55591 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -3.55591 0.00000 -0.00000 52.14583 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 -3.55591 0.00000 -0.00000 52.14583 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 -3.55591 0.00000 -0.00000 52.14583 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.88184 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.88184 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.88206 0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.88184 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 -0.01963 -0.00000 -0.00000 0.24069 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.01963 0.00000 -0.00000 -0.24069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.24069 -0.00000 -0.00000 -2.95165 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.24069 0.00000 0.00000 2.95165 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.02195 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02195 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component dwn-dwn
=== REAL PART:
0.40484 -1.61667 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 ...
-1.61667 6.45374 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 0.23738 -0.00000 0.00000 -3.55591 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 -0.00000 0.23738 -0.00000 0.00000 -3.55591 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.23738 -0.00000 0.00000 -3.55591 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -3.55591 0.00000 -0.00000 52.14583 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 0.00000 -3.55591 0.00000 -0.00000 52.14583 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 -3.55591 0.00000 -0.00000 52.14583 0.00000 -0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.88184 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.88184 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.88206 0.00000 ...
-0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.88184 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.01963 -0.00000 -0.00000 -0.24069 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.01963 0.00000 -0.00000 0.24069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.24069 -0.00000 -0.00000 2.95165 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.24069 0.00000 0.00000 -2.95165 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.02195 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02195 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component up-dwn
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.01963 0.00000 0.00000 -0.24069 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.01963 0.00000 0.00000 0.24069 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.24069 0.00000 0.00000 2.95165 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.24069 0.00000 0.00000 -2.95165 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02195 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02195 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03803 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.01963 -0.00000 -0.00000 -0.24069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.01963 -0.00000 -0.00000 0.24069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.24069 0.00000 -0.00000 2.95165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.24069 0.00000 0.00000 -2.95165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.02195 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.03803 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02195 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component dwn-up
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01963 0.00000 0.00000 0.24069 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01963 0.00000 0.00000 -0.24069 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.24069 0.00000 0.00000 -2.95165 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.24069 0.00000 0.00000 2.95165 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.02195 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02195 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.03803 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.01963 -0.00000 -0.00000 -0.24069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 -0.01963 -0.00000 -0.00000 0.24069 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.24069 0.00000 -0.00000 2.95165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.24069 0.00000 0.00000 -2.95165 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.02195 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.03803 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.03803 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.02195 0.00000 0.00000 -0.00000 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Component dens (n)
=== REAL PART:
1.83179 -0.01837 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
-0.01837 0.00018 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.94341 0.00000 -0.00000 -0.01310 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.94341 0.00000 -0.00000 -0.01310 -0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.94340 -0.00000 -0.00000 -0.01310 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.01310 -0.00000 -0.00000 0.00057 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.01310 -0.00000 -0.00000 0.00057 -0.00000 -0.00000 0.00000 0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.01310 -0.00000 -0.00000 0.00057 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1.96618 0.00000 -0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.96618 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 1.96940 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 1.96618 ...
... only 12 components have been written...
=== IMAGINARY PART:
0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component magn (x)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -0.00000 0.37014 -0.00000 0.00000 -0.01928 0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.37014 -0.00000 -0.00000 0.01928 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
-0.00000 0.00000 -0.00000 -0.01928 -0.00000 0.00000 0.00051 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.01928 0.00000 0.00000 -0.00051 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00374 ...
0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00651 -0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00651 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00374 0.00000 -0.00000 0.00000 ...
... only 12 components have been written...
Atom # 1 - Component magn (y)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 0.00000 -0.00000 0.37014 0.00000 0.00000 -0.01928 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 -0.37014 -0.00000 0.00000 0.01928 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 ...
0.00000 -0.00000 -0.00000 -0.00000 -0.01928 -0.00000 -0.00000 0.00051 0.00000 0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.00000 0.01928 0.00000 0.00000 -0.00051 -0.00000 0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00374 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00374 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00651 ...
-0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00651 -0.00000 ...
... only 12 components have been written...
Atom # 1 - Component magn (z)
=== REAL PART:
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
... only 12 components have been written...
=== IMAGINARY PART:
-0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 -0.37014 -0.00000 -0.00000 0.01928 -0.00000 -0.00000 0.00000 0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 ...
0.00000 0.00000 0.37014 -0.00000 -0.00000 -0.01928 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 0.00000 0.00000 0.00000 0.01928 -0.00000 0.00000 -0.00051 -0.00000 -0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.01928 -0.00000 -0.00000 0.00051 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 ...
-0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 ...
-0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00374 ...
0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 ...
-0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00374 0.00000 0.00000 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 45.500E-12; max= 52.614E-11
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 2.7828E-06; max dE/dt= 3.2400E-06; dE/dt below (all hartree)
1 -0.000003480143 -0.000000789093 0.000003240006
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 3.480E-07 7.891E-08 -3.240E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 1.790E-05 4.058E-06 -1.666E-05 e/A
length scales= 10.000000000000 10.000000000000 10.000000000000 bohr
= 5.291772085900 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file tspin_6o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.03593 Average Vxc (hartree)= -0.15113
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 24, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.91225 -0.91225 -0.91225 -0.91225 -0.80130 -0.80130 -0.80130 -0.80130
-0.80062 -0.80062 -0.41697 -0.41697 -0.09644 -0.09644 -0.02639 -0.02639
-0.02639 -0.02639 0.03439 0.03439 0.14211 0.14211 0.14211 0.14211
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 0.99999 0.99999 0.25001 0.25001
0.25000 0.25000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 4.68065890619367E+00
hartree : 3.41170401947645E+01
xc : -2.46450300531883E+00
Ewald energy : -3.19195966441566E+01
psp_core : 3.95948976035967E-01
local_psp : -9.70900375675537E+01
spherical_terms : 2.00963068802049E+01
internal : -7.21841822598300E+01
'-kT*entropy' : -1.79775704796765E-02
total_energy : -7.22021598303097E+01
total_energy_eV : -1.96472068666363E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -9.50867633782565E+00
Ewald energy : -3.19195966441566E+01
psp_core : 3.95948976035967E-01
xc_dc : -3.38082641314495E+01
spherical_terms : 2.65641602916875E+00
internal : -7.21841721082270E+01
'-kT*entropy' : -1.79775704796765E-02
total_energy_dc : -7.22021496787067E+01
total_energy_dc_eV : -1.96472041042446E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.20111025E-04 sigma(3 2)= 1.88240659E-09
sigma(2 2)= 1.20115829E-04 sigma(3 1)= 1.01040029E-09
sigma(3 3)= 1.20115798E-04 sigma(2 1)= 1.65923596E-10
-Cartesian components of stress tensor (GPa) [Pressure= -3.5339E+00 GPa]
- sigma(1 1)= 3.53378776E+00 sigma(3 2)= 5.53823045E-05
- sigma(2 2)= 3.53392910E+00 sigma(3 1)= 2.97269979E-05
- sigma(3 3)= 3.53392820E+00 sigma(2 1)= 4.88163992E-06
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 2.08980370E+02
ecut 8.00000000E+00 Hartree
etotal1 -7.2125335118E+01
etotal2 -7.2202149679E+01
fcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
istwfk1 2
istwfk2 1
ixc -1012
jdtset 1 2
kptopt 4
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 1.00000000E+04
P mkmem 1
natom 1
nband1 12
nband2 24
ndtset 2
ngfft 27 27 27
ngfftdg 36 36 36
nkpt 1
nspinor1 1
nspinor2 2
nstep 20
nsym 1
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
1.000012 0.999998 0.999990 0.000000 0.000000 0.000000
occ2 1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
0.999991 0.999991 0.250006 0.250006 0.250003 0.250003
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
pawcpxocc1 1
pawcpxocc2 2
pawecutdg 1.50000000E+01 Hartree
pawspnorb1 0
pawspnorb2 1
spgroup 1
strten1 1.0940209165E-04 1.0940304861E-04 1.0940654575E-04
2.2051466814E-09 -2.0509303515E-09 -1.4264144593E-10
strten2 1.2011102494E-04 1.2011582875E-04 1.2011579815E-04
1.8824065873E-09 1.0104002904E-09 1.6592359638E-10
toldfe 1.00000000E-07 Hartree
tsmear 2.00000000E-02 Hartree
typat 1
useylm 1
znucl 83.00000
================================================================================
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,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [2] 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.
- 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
-
- [4] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 4.3 wall= 4.3
================================================================================
Calculation completed.
.Delivered 26 WARNINGs and 8 COMMENTs to log file.
+Overall time at end (sec) : cpu= 4.3 wall= 4.3
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