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.Version 10.3.4.3 of ABINIT, released Nov 2024.
.(MPI version, prepared for a x86_64_linux_gnu10.2 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 : Wed 18 Dec 2024.
- ( at 20h25 )
- input file -> /home/buildbot/ABINIT3/scope_gnu_10.2_paral/baguetl_chebfi-oracle/tests/TestBot_MPI24/tutoparal_tpsic_03_MPI24/tpsic_03.abi
- output file -> tpsic_03_MPI24.abo
- root for input files -> tpsic_03_MPI24i
- root for output files -> tpsic_03_MPI24o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/scope_gnu_10.2_paral/baguetl_chebfi-oracle/tests/Pspdir/Psdj_paw_pbe_std/Na.xml
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/scope_gnu_10.2_paral/baguetl_chebfi-oracle/tests/Pspdir/Psdj_paw_pbe_std/I.xml
Symmetries : space group Cm m m (# 65); Bravais oC (1-face-center ortho.)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 2 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 50 mpssoang = 2 mqgrid = 3702
natom = 8 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 8 n1xccc = 1 ntypat = 2
occopt = 0 xclevel = 2
- mband = 32 mffmem = 1 mkmem = 1
mpw = 3667 nfft = 125000 nkpt = 2
Pmy_natom= 1
nimage = 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 80 nfftf = 512000
================================================================================
P This job should need less than 261.645 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 7.164 Mbytes ; DEN or POT disk file : 7.815 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 3 , fftalg0 =312 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.3000000000E+01 1.3000000000E+01 1.3000000000E+01 Bohr
amu 2.29897680E+01 1.26904470E+02
cellcharge 0.0000000000E+00
cellcharge_2img 2.5000000000E-02
cellcharge_3img 5.0000000000E-02
densfor_pred 6
diemac 2.00000000E+00
ecut 1.70000000E+01 Hartree
- fftalg 312
imgmov 6
ionmov 2
ixc -101130
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 2.60000000E+01
mixesimgf -5.90000000E+01 8.00000000E+01 -2.00000000E+01
P mkmem 1
natom 8
nband 32
ndynimage 3
ngfft 50 50 50
ngfftdg 80 80 80
nimage 3
nkpt 2
nblock_lobpcg 16
- npband 2
- npimage 3
- np_spkpt 4
nspden 2
nsppol 2
nstep 20
nsym 8
ntimimage 6
ntypat 2
occ 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 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
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 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 1.000000 1.000000
1.000000 1.000000
occ_2img 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 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
1.000000 0.975000
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 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
1.000000 1.000000
occ_3img 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 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
1.000000 0.950000
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 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
1.000000 1.000000
occopt 0
optforces 1
paral_kgb 1
pawecutdg 4.00000000E+01 Hartree
prtden 0
prtebands 0
prteig 0
prtgsr 0
prtvol 1
prtwf 0
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 65
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
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 -0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 -0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000
toldff 1.00000000E-06
tolimg 5.00000000E-06 Hartree
tolmxf 1.00000000E-05
tolwfr_diago 1.00000000E-30
typat 1 1 1 1 2 2 2 2
useylm 1
wfoptalg 114
wtk 0.50000 0.50000
xangst -2.1232069075E-01 -2.1232069075E-01 -4.5014937025E-30
1.3656091174E-01 3.3030909441E+00 3.4396518558E+00
3.3030909441E+00 1.3656091174E-01 3.4396518558E+00
3.6519725466E+00 3.6519725466E+00 -4.5014937025E-30
2.8893075589E+00 5.5034429694E-01 -4.5014937025E-30
5.5034429694E-01 2.8893075589E+00 -4.5014937025E-30
-1.4662401710E-01 -1.4662401710E-01 3.4396518558E+00
3.5862758730E+00 3.5862758730E+00 3.4396518558E+00
xcart -4.0122795787E-01 -4.0122795787E-01 -8.5065902866E-30
2.5806272365E-01 6.2419372764E+00 6.5000000000E+00
6.2419372764E+00 2.5806272365E-01 6.5000000000E+00
6.9012279579E+00 6.9012279579E+00 -8.5065902866E-30
5.4600000000E+00 1.0400000000E+00 -8.5065902866E-30
1.0400000000E+00 5.4600000000E+00 -8.5065902866E-30
-2.7707923682E-01 -2.7707923682E-01 6.5000000000E+00
6.7770792369E+00 6.7770792369E+00 6.5000000000E+00
xred -3.0863689067E-02 -3.0863689067E-02 -6.5435309897E-31
1.9850978743E-02 4.8014902126E-01 5.0000000000E-01
4.8014902126E-01 1.9850978743E-02 5.0000000000E-01
5.3086368907E-01 5.3086368907E-01 -6.5435309897E-31
4.2000000000E-01 8.0000000001E-02 -6.5435309897E-31
8.0000000001E-02 4.2000000000E-01 -6.5435309897E-31
-2.1313787447E-02 -2.1313787447E-02 5.0000000000E-01
5.2131378745E-01 5.2131378745E-01 5.0000000000E-01
znucl 11.00000 53.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 24, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 8, nkpt: 2, mband: 32, nsppol: 2, nspinor: 1, nspden: 2, mpw: 3667, }
cutoff_energies: {ecut: 17.0, pawecutdg: 40.0, }
electrons: {nelect: 6.40000000E+01, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 17, paral_kgb: 1, }
...
================================================================================
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - TIME STEP 1
================================================================================
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 1/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+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= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/scope_gnu_10.2_paral/baguetl_chebfi-oracle/tests/Pspdir/Psdj_paw_pbe_std/Na.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/scope_gnu_10.2_paral/baguetl_chebfi-oracle/tests/Pspdir/Psdj_paw_pbe_std/Na.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/scope_gnu_10.2_paral/baguetl_chebfi-oracle/tests/Pspdir/Psdj_paw_pbe_std/Na.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.60198715
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.54109E-03 BB= 0.59520E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.40530451
mmax= 2001
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 1768 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
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/scope_gnu_10.2_paral/baguetl_chebfi-oracle/tests/Pspdir/Psdj_paw_pbe_std/I.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/scope_gnu_10.2_paral/baguetl_chebfi-oracle/tests/Pspdir/Psdj_paw_pbe_std/I.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/scope_gnu_10.2_paral/baguetl_chebfi-oracle/tests/Pspdir/Psdj_paw_pbe_std/I.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 2.30022271
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2000 , AA= 0.12610E-03 BB= 0.66836E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.10879093
mmax= 2000
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 1792 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
2.59167868E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.41908173182 -2.394E+02 2.666E-03 2.725E+00 2.658E-02 2.658E-02
ETOT 2 -239.41779349972 1.288E-03 8.414E-08 5.099E-01 3.235E-03 2.761E-02
ETOT 3 -239.41793570544 -1.422E-04 5.787E-05 9.123E-02 6.835E-04 2.693E-02
ETOT 4 -239.41847988908 -5.442E-04 3.762E-06 3.321E-03 1.188E-03 2.574E-02
ETOT 5 -239.41850412867 -2.424E-05 3.945E-06 2.767E-04 5.990E-04 2.520E-02
ETOT 6 -239.41851916544 -1.504E-05 6.195E-08 4.471E-05 6.205E-05 2.514E-02
ETOT 7 -239.41851979113 -6.257E-07 3.422E-08 1.882E-06 1.030E-04 2.505E-02
ETOT 8 -239.41851996471 -1.736E-07 6.886E-11 3.689E-07 1.098E-05 2.506E-02
ETOT 9 -239.41851996782 -3.115E-09 1.563E-11 3.844E-08 4.401E-06 2.505E-02
ETOT 10 -239.41851996854 -7.144E-10 8.066E-12 1.761E-09 4.308E-07 2.505E-02
ETOT 11 -239.41851996858 -4.584E-11 2.689E-14 2.494E-10 3.008E-07 2.505E-02
At SCF step 11, forces are converged :
for the second time, max diff in force= 3.008E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.58494344E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.58494344E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.65913536E-05 sigma(2 1)= 2.59753906E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -4.584E-11, res2: 2.494E-10, residm: 2.689E-14, diffor: 3.008E-07, }
etotal : -2.39418520E+02
entropy : 0.00000000E+00
fermie : -1.29047991E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.58494344E-05, 2.59753906E-05, 0.00000000E+00, ]
- [ 2.59753906E-05, 3.58494344E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.65913536E-05, ]
pressure_GPa: -1.5524E+00
xred :
- [ -3.0864E-02, -3.0864E-02, -6.5435E-31, Na]
- [ 1.9851E-02, 4.8015E-01, 5.0000E-01, Na]
- [ 4.8015E-01, 1.9851E-02, 5.0000E-01, Na]
- [ 5.3086E-01, 5.3086E-01, -6.5435E-31, Na]
- [ 4.2000E-01, 8.0000E-02, -6.5435E-31, I]
- [ 8.0000E-02, 4.2000E-01, -6.5435E-31, I]
- [ -2.1314E-02, -2.1314E-02, 5.0000E-01, I]
- [ 5.2131E-01, 5.2131E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 2.84059578E-04, 2.84059578E-04, -0.00000000E+00, ]
- [ 2.27886853E-05, -2.27886853E-05, -0.00000000E+00, ]
- [ -2.27886853E-05, 2.27886853E-05, -0.00000000E+00, ]
- [ -2.84059578E-04, -2.84059578E-04, -0.00000000E+00, ]
- [ 2.50539162E-02, -2.50539162E-02, -2.48551867E-28, ]
- [ -2.50539162E-02, 2.50539162E-02, 2.48551867E-28, ]
- [ -2.41417323E-04, -2.41417323E-04, -2.48551867E-28, ]
- [ 2.41417323E-04, 2.41417323E-04, 2.48551867E-28, ]
force_length_stats: {min: 3.22280678E-05, max: 3.54315881E-02, mean: 9.05173819E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.809224 3.809224 7.618448 0.000000
2 1.60199 3.807494 3.807494 7.614987 0.000000
3 1.60199 3.807494 3.807494 7.614987 0.000000
4 1.60199 3.809224 3.809224 7.618448 0.000000
5 2.30022 2.003219 2.003219 4.006438 -0.000000
6 2.30022 2.003219 2.003219 4.006438 -0.000000
7 2.30022 2.002356 2.002356 4.004713 -0.000000
8 2.30022 2.002356 2.002356 4.004713 -0.000000
---------------------------------------------------------------------
Sum: 23.244585 23.244585 46.489171 -0.000000
Total magnetization (from the atomic spheres): -0.000000
Total magnetization (exact up - dn): 0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.525120572508317
Compensation charge over fine fft grid = 11.525224450384696
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05256 0.22867 0.00107 0.00000 0.00107 -0.00011 0.00000 -0.00011
0.22867 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00107 -0.00017 -1.63679 0.00000 0.00002 0.11279 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63676 0.00000 0.00000 0.11279 0.00000
0.00107 -0.00017 0.00002 0.00000 -1.63679 -0.00000 0.00000 0.11279
-0.00011 0.00002 0.11279 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594
Atom # 1 - Spin component 2
-2.05256 0.22867 0.00107 0.00000 0.00107 -0.00011 0.00000 -0.00011
0.22867 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00107 -0.00017 -1.63679 0.00000 0.00002 0.11279 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63676 0.00000 0.00000 0.11279 0.00000
0.00107 -0.00017 0.00002 0.00000 -1.63679 -0.00000 0.00000 0.11279
-0.00011 0.00002 0.11279 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594
Atom # 8 - Spin component 1
-1.04042 2.45573 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
2.45573 -7.38049 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00002
0.00000 -0.00000 -0.33059 0.00000 -0.00000 1.33648 0.00000 0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33646 0.00000
0.00000 -0.00000 -0.00000 0.00000 -0.33059 0.00000 0.00000 1.33648
-0.00000 0.00002 1.33648 0.00000 0.00000 -6.50939 0.00000 -0.00002
0.00000 0.00000 0.00000 1.33646 0.00000 0.00000 -6.50928 0.00000
-0.00000 0.00002 0.00000 0.00000 1.33648 -0.00002 0.00000 -6.50939
Atom # 8 - Spin component 2
-1.04042 2.45573 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
2.45573 -7.38049 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00002
0.00000 -0.00000 -0.33059 0.00000 -0.00000 1.33648 0.00000 0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33646 0.00000
0.00000 -0.00000 -0.00000 0.00000 -0.33059 0.00000 0.00000 1.33648
-0.00000 0.00002 1.33648 0.00000 0.00000 -6.50939 0.00000 -0.00002
0.00000 0.00000 0.00000 1.33646 0.00000 0.00000 -6.50928 0.00000
-0.00000 0.00002 0.00000 0.00000 1.33648 -0.00002 0.00000 -6.50939
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00913 0.03804 -0.00007 0.00000 -0.00007 -0.00345 0.00000 -0.00345
0.03804 0.14842 -0.00225 0.00000 -0.00225 0.04560 0.00000 0.04560
-0.00007 -0.00225 1.00643 0.00000 -0.00000 0.03169 0.00000 0.00025
0.00000 0.00000 0.00000 1.00638 0.00000 0.00000 0.03072 0.00000
-0.00007 -0.00225 -0.00000 0.00000 1.00643 0.00025 0.00000 0.03169
-0.00345 0.04560 0.03169 0.00000 0.00025 0.16503 0.00000 0.02144
0.00000 0.00000 0.00000 0.03072 0.00000 0.00000 0.15061 0.00000
-0.00345 0.04560 0.00025 0.00000 0.03169 0.02144 0.00000 0.16503
Atom # 1 - Spin component 2
1.00913 0.03804 -0.00007 0.00000 -0.00007 -0.00345 0.00000 -0.00345
0.03804 0.14842 -0.00225 0.00000 -0.00225 0.04560 0.00000 0.04560
-0.00007 -0.00225 1.00643 0.00000 -0.00000 0.03169 0.00000 0.00025
0.00000 0.00000 0.00000 1.00638 0.00000 0.00000 0.03072 0.00000
-0.00007 -0.00225 -0.00000 0.00000 1.00643 0.00025 0.00000 0.03169
-0.00345 0.04560 0.03169 0.00000 0.00025 0.16503 0.00000 0.02144
0.00000 0.00000 0.00000 0.03072 0.00000 0.00000 0.15061 0.00000
-0.00345 0.04560 0.00025 0.00000 0.03169 0.02144 0.00000 0.16503
Atom # 8 - Spin component 1
0.97692 0.00379 -0.00028 0.00000 -0.00028 -0.00000 0.00000 -0.00000
0.00379 0.00008 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000
-0.00028 0.00003 0.89219 0.00000 0.00083 0.00400 0.00000 -0.00004
0.00000 0.00000 0.00000 0.88984 0.00000 0.00000 0.00403 0.00000
-0.00028 0.00003 0.00083 0.00000 0.89219 -0.00004 0.00000 0.00400
-0.00000 0.00000 0.00400 0.00000 -0.00004 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00403 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00004 0.00000 0.00400 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97692 0.00379 -0.00028 0.00000 -0.00028 -0.00000 0.00000 -0.00000
0.00379 0.00008 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000
-0.00028 0.00003 0.89219 0.00000 0.00083 0.00400 0.00000 -0.00004
0.00000 0.00000 0.00000 0.88984 0.00000 0.00000 0.00403 0.00000
-0.00028 0.00003 0.00083 0.00000 0.89219 -0.00004 0.00000 0.00400
-0.00000 0.00000 0.00400 0.00000 -0.00004 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00403 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00004 0.00000 0.00400 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.279E-16; max= 26.887E-15
reduced coordinates (array xred) for 8 atoms
-0.030863689067 -0.030863689067 -0.000000000000
0.019850978743 0.480149021261 0.500000000000
0.480149021261 0.019850978743 0.500000000000
0.530863689070 0.530863689070 -0.000000000000
0.420000000002 0.080000000001 -0.000000000000
0.080000000001 0.420000000002 -0.000000000000
-0.021313787447 -0.021313787447 0.500000000000
0.521313787451 0.521313787451 0.500000000000
rms dE/dt= 1.3298E-01; max dE/dt= 3.2570E-01; dE/dt below (all hartree)
1 -0.003692774514 -0.003692774514 0.000000000000
2 -0.000296252909 0.000296252909 0.000000000000
3 0.000296252909 -0.000296252909 0.000000000000
4 0.003692774514 0.003692774514 0.000000000000
5 -0.325700911186 0.325700911186 0.000000000000
6 0.325700911186 -0.325700911186 -0.000000000000
7 0.003138425199 0.003138425199 0.000000000000
8 -0.003138425199 -0.003138425199 -0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.21232069075444 -0.21232069075444 -0.00000000000000
2 0.13656091174356 3.30309094411208 3.43965185583500
3 3.30309094411208 0.13656091174356 3.43965185583500
4 3.65197254661008 3.65197254661008 -0.00000000000000
5 2.88930755891172 0.55034429694392 -0.00000000000000
6 0.55034429694392 2.88930755891172 -0.00000000000000
7 -0.14662401709733 -0.14662401709733 3.43965185583500
8 3.58627587295297 3.58627587295297 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00028405957803 0.00028405957803 -0.00000000000000
2 0.00002278868528 -0.00002278868528 -0.00000000000000
3 -0.00002278868528 0.00002278868528 -0.00000000000000
4 -0.00028405957803 -0.00028405957803 -0.00000000000000
5 0.02505391624506 -0.02505391624506 -0.00000000000000
6 -0.02505391624506 0.02505391624506 0.00000000000000
7 -0.00024141732297 -0.00024141732297 -0.00000000000000
8 0.00024141732297 0.00024141732297 0.00000000000000
frms,max,avg= 1.0229355E-02 2.5053916E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.01460692957190 0.01460692957190 -0.00000000000000
2 0.00117184121459 -0.00117184121459 -0.00000000000000
3 -0.00117184121459 0.00117184121459 -0.00000000000000
4 -0.01460692957190 -0.01460692957190 -0.00000000000000
5 1.28832406436603 -1.28832406436603 -0.00000000000000
6 -1.28832406436603 1.28832406436603 0.00000000000000
7 -0.01241417683751 -0.01241417683751 -0.00000000000000
8 0.01241417683751 0.01241417683751 0.00000000000000
frms,max,avg= 5.2601453E-01 1.2883241E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.12905 Average Vxc (hartree)= -0.25496
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03499 -2.03498 -2.03366 -2.03365 -1.00271 -1.00266 -1.00258 -1.00257
-1.00245 -1.00244 -1.00125 -1.00123 -1.00123 -1.00119 -1.00115 -1.00115
-0.55533 -0.54911 -0.54635 -0.53250 -0.22589 -0.21471 -0.20912 -0.20437
-0.19620 -0.18268 -0.18032 -0.17670 -0.17156 -0.16684 -0.16648 -0.12905
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03499 -2.03498 -2.03366 -2.03365 -1.00271 -1.00266 -1.00258 -1.00257
-1.00245 -1.00244 -1.00125 -1.00123 -1.00123 -1.00119 -1.00115 -1.00115
-0.55533 -0.54911 -0.54635 -0.53250 -0.22589 -0.21471 -0.20912 -0.20437
-0.19620 -0.18268 -0.18032 -0.17670 -0.17156 -0.16684 -0.16648 -0.12905
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.99034427168360E+01
hartree : 8.51754461300744E+01
xc : -2.78008049936738E+01
Ewald energy : -1.12290312699648E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82958966747977E+02
spherical_terms : -6.32437626695577E+01
total_energy : -2.39418514585041E+02
total_energy_eV : -6.51490910356455E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91387196986805E+01
Ewald energy : -1.12290312699648E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.38829600112833E+01
spherical_terms : -5.90297123787637E+00
total_energy_dc : -2.39418519968583E+02
total_energy_dc_eV : -6.51490925005818E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.58494344E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.58494344E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.65913536E-05 sigma(2 1)= 2.59753906E-05
-Cartesian components of stress tensor (GPa) [Pressure= -1.5524E+00 GPa]
- sigma(1 1)= 1.05472660E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.05472660E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.54760515E+00 sigma(2 1)= 7.64222249E-01
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 2/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+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= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/scope_gnu_10.2_paral/baguetl_chebfi-oracle/tests/Pspdir/Psdj_paw_pbe_std/Na.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/scope_gnu_10.2_paral/baguetl_chebfi-oracle/tests/Pspdir/Psdj_paw_pbe_std/Na.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/scope_gnu_10.2_paral/baguetl_chebfi-oracle/tests/Pspdir/Psdj_paw_pbe_std/Na.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.60198715
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.54109E-03 BB= 0.59520E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.40530451
mmax= 2001
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 1768 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
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/scope_gnu_10.2_paral/baguetl_chebfi-oracle/tests/Pspdir/Psdj_paw_pbe_std/I.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/scope_gnu_10.2_paral/baguetl_chebfi-oracle/tests/Pspdir/Psdj_paw_pbe_std/I.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/scope_gnu_10.2_paral/baguetl_chebfi-oracle/tests/Pspdir/Psdj_paw_pbe_std/I.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 2.30022271
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2000 , AA= 0.12610E-03 BB= 0.66836E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.10879093
mmax= 2000
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 1792 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
2.59167868E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.41517119530 -2.394E+02 2.666E-03 2.667E+00 2.589E-02 2.589E-02
ETOT 2 -239.41446476859 7.064E-04 6.387E-08 5.001E-01 3.218E-03 2.693E-02
ETOT 3 -239.41465767155 -1.929E-04 3.857E-05 8.944E-02 6.884E-04 2.624E-02
ETOT 4 -239.41517679452 -5.191E-04 2.690E-06 3.139E-03 1.126E-03 2.511E-02
ETOT 5 -239.41520098900 -2.419E-05 3.010E-06 2.437E-04 4.933E-04 2.462E-02
ETOT 6 -239.41521368796 -1.270E-05 5.085E-08 4.065E-05 5.676E-05 2.457E-02
ETOT 7 -239.41521411912 -4.312E-07 3.096E-08 1.754E-06 8.821E-05 2.448E-02
ETOT 8 -239.41521428083 -1.617E-07 6.000E-11 3.406E-07 7.660E-06 2.449E-02
ETOT 9 -239.41521428427 -3.438E-09 1.273E-11 3.265E-08 4.142E-06 2.449E-02
ETOT 10 -239.41521428482 -5.481E-10 2.158E-11 1.522E-09 3.298E-07 2.449E-02
ETOT 11 -239.41521428487 -5.701E-11 1.398E-13 2.195E-10 4.611E-07 2.449E-02
At SCF step 11, forces are converged :
for the second time, max diff in force= 4.611E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.67819951E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.67819951E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.68888832E-05 sigma(2 1)= 2.48988627E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -5.701E-11, res2: 2.195E-10, residm: 1.398E-13, diffor: 4.611E-07, }
etotal : -2.39415214E+02
entropy : 0.00000000E+00
fermie : -1.29518627E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.67819951E-05, 2.48988627E-05, 0.00000000E+00, ]
- [ 2.48988627E-05, 3.67819951E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.68888832E-05, ]
pressure_GPa: -1.5736E+00
xred :
- [ -3.0864E-02, -3.0864E-02, -6.5435E-31, Na]
- [ 1.9851E-02, 4.8015E-01, 5.0000E-01, Na]
- [ 4.8015E-01, 1.9851E-02, 5.0000E-01, Na]
- [ 5.3086E-01, 5.3086E-01, -6.5435E-31, Na]
- [ 4.2000E-01, 8.0000E-02, -6.5435E-31, I]
- [ 8.0000E-02, 4.2000E-01, -6.5435E-31, I]
- [ -2.1314E-02, -2.1314E-02, 5.0000E-01, I]
- [ 5.2131E-01, 5.2131E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 2.97333655E-04, 2.97333655E-04, -0.00000000E+00, ]
- [ 2.19553041E-05, -2.19553041E-05, 3.10689833E-29, ]
- [ -2.19553041E-05, 2.19553041E-05, -3.10689833E-29, ]
- [ -2.97333655E-04, -2.97333655E-04, -0.00000000E+00, ]
- [ 2.44879651E-02, -2.44879651E-02, -0.00000000E+00, ]
- [ -2.44879651E-02, 2.44879651E-02, -0.00000000E+00, ]
- [ -2.48265164E-04, -2.48265164E-04, -2.48551867E-28, ]
- [ 2.48265164E-04, 2.48265164E-04, 2.48551867E-28, ]
force_length_stats: {min: 3.10494888E-05, max: 3.46312124E-02, mean: 8.85846378E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.809185 3.809199 7.618384 -0.000014
2 1.60199 3.807469 3.807467 7.614936 0.000002
3 1.60199 3.807469 3.807467 7.614936 0.000002
4 1.60199 3.809185 3.809199 7.618384 -0.000014
5 2.30022 1.999286 2.005362 4.004648 -0.006076
6 2.30022 1.999286 2.005362 4.004648 -0.006076
7 2.30022 2.001806 2.002112 4.003918 -0.000306
8 2.30022 2.001806 2.002112 4.003918 -0.000306
---------------------------------------------------------------------
Sum: 23.235492 23.248281 46.483773 -0.012789
Total magnetization (from the atomic spheres): -0.012789
Total magnetization (exact up - dn): -0.025000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.525111923948160
Compensation charge over fine fft grid = 11.525216184814154
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05258 0.22867 0.00107 0.00000 0.00107 -0.00011 0.00000 -0.00011
0.22867 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00107 -0.00017 -1.63684 0.00000 0.00002 0.11280 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63680 0.00000 0.00000 0.11279 0.00000
0.00107 -0.00017 0.00002 0.00000 -1.63684 -0.00000 0.00000 0.11280
-0.00011 0.00002 0.11280 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11280 0.00000 0.00000 -0.00594
Atom # 1 - Spin component 2
-2.05258 0.22867 0.00107 0.00000 0.00107 -0.00011 0.00000 -0.00011
0.22867 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00107 -0.00017 -1.63684 0.00000 0.00002 0.11280 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63680 0.00000 0.00000 0.11279 0.00000
0.00107 -0.00017 0.00002 0.00000 -1.63684 -0.00000 0.00000 0.11280
-0.00011 0.00002 0.11280 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11280 0.00000 0.00000 -0.00594
Atom # 8 - Spin component 1
-1.04053 2.45603 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
2.45603 -7.38129 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00002
0.00000 -0.00000 -0.33061 0.00000 -0.00000 1.33659 0.00000 0.00000
0.00000 0.00000 0.00000 -0.33061 0.00000 0.00000 1.33657 0.00000
0.00000 -0.00000 -0.00000 0.00000 -0.33061 0.00000 0.00000 1.33659
-0.00000 0.00002 1.33659 0.00000 0.00000 -6.50992 0.00000 -0.00002
0.00000 0.00000 0.00000 1.33657 0.00000 0.00000 -6.50980 0.00000
-0.00000 0.00002 0.00000 0.00000 1.33659 -0.00002 0.00000 -6.50992
Atom # 8 - Spin component 2
-1.04053 2.45602 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
2.45602 -7.38128 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00002
0.00000 -0.00000 -0.33061 0.00000 -0.00000 1.33659 0.00000 0.00000
0.00000 0.00000 0.00000 -0.33060 0.00000 0.00000 1.33656 0.00000
0.00000 -0.00000 -0.00000 0.00000 -0.33061 0.00000 0.00000 1.33659
-0.00000 0.00002 1.33659 0.00000 0.00000 -6.50991 0.00000 -0.00002
0.00000 0.00000 0.00000 1.33656 0.00000 0.00000 -6.50978 0.00000
-0.00000 0.00002 0.00000 0.00000 1.33659 -0.00002 0.00000 -6.50991
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00913 0.03804 -0.00007 0.00000 -0.00007 -0.00346 0.00000 -0.00346
0.03804 0.14783 -0.00226 0.00000 -0.00226 0.04585 0.00000 0.04585
-0.00007 -0.00226 1.00643 0.00000 0.00000 0.03174 0.00000 0.00027
0.00000 0.00000 0.00000 1.00637 0.00000 0.00000 0.03060 0.00000
-0.00007 -0.00226 0.00000 0.00000 1.00643 0.00027 0.00000 0.03174
-0.00346 0.04585 0.03174 0.00000 0.00027 0.16402 0.00000 0.02151
0.00000 0.00000 0.00000 0.03060 0.00000 0.00000 0.15076 0.00000
-0.00346 0.04585 0.00027 0.00000 0.03174 0.02151 0.00000 0.16402
Atom # 1 - Spin component 2
1.00913 0.03803 -0.00007 0.00000 -0.00007 -0.00346 0.00000 -0.00346
0.03803 0.14791 -0.00225 0.00000 -0.00225 0.04556 0.00000 0.04556
-0.00007 -0.00225 1.00643 0.00000 0.00000 0.03173 0.00000 0.00027
0.00000 0.00000 0.00000 1.00637 0.00000 0.00000 0.03060 0.00000
-0.00007 -0.00225 0.00000 0.00000 1.00643 0.00027 0.00000 0.03173
-0.00346 0.04556 0.03173 0.00000 0.00027 0.16435 0.00000 0.02142
0.00000 0.00000 0.00000 0.03060 0.00000 0.00000 0.15078 0.00000
-0.00346 0.04556 0.00027 0.00000 0.03173 0.02142 0.00000 0.16435
Atom # 8 - Spin component 1
0.97691 0.00379 -0.00029 0.00000 -0.00029 -0.00000 0.00000 -0.00000
0.00379 0.00007 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000
-0.00029 0.00003 0.89202 0.00000 0.00081 0.00399 0.00000 -0.00004
0.00000 0.00000 0.00000 0.88905 0.00000 0.00000 0.00403 0.00000
-0.00029 0.00003 0.00081 0.00000 0.89202 -0.00004 0.00000 0.00399
-0.00000 0.00000 0.00399 0.00000 -0.00004 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00403 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00004 0.00000 0.00399 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97692 0.00379 -0.00027 0.00000 -0.00027 -0.00000 0.00000 -0.00000
0.00379 0.00007 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000
-0.00027 0.00003 0.89213 0.00000 0.00081 0.00399 0.00000 -0.00004
0.00000 0.00000 0.00000 0.88948 0.00000 0.00000 0.00403 0.00000
-0.00027 0.00003 0.00081 0.00000 0.89213 -0.00004 0.00000 0.00399
-0.00000 0.00000 0.00399 0.00000 -0.00004 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00403 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00004 0.00000 0.00399 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.806E-15; max= 13.975E-14
reduced coordinates (array xred) for 8 atoms
-0.030863689067 -0.030863689067 -0.000000000000
0.019850978743 0.480149021261 0.500000000000
0.480149021261 0.019850978743 0.500000000000
0.530863689070 0.530863689070 -0.000000000000
0.420000000002 0.080000000001 -0.000000000000
0.080000000001 0.420000000002 -0.000000000000
-0.021313787447 -0.021313787447 0.500000000000
0.521313787451 0.521313787451 0.500000000000
rms dE/dt= 1.2998E-01; max dE/dt= 3.1834E-01; dE/dt below (all hartree)
1 -0.003865337516 -0.003865337516 0.000000000000
2 -0.000285418953 0.000285418953 -0.000000000000
3 0.000285418953 -0.000285418953 0.000000000000
4 0.003865337516 0.003865337516 0.000000000000
5 -0.318343546381 0.318343546381 0.000000000000
6 0.318343546381 -0.318343546381 0.000000000000
7 0.003227447133 0.003227447133 0.000000000000
8 -0.003227447133 -0.003227447133 -0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.21232069075444 -0.21232069075444 -0.00000000000000
2 0.13656091174356 3.30309094411208 3.43965185583500
3 3.30309094411208 0.13656091174356 3.43965185583500
4 3.65197254661008 3.65197254661008 -0.00000000000000
5 2.88930755891172 0.55034429694392 -0.00000000000000
6 0.55034429694392 2.88930755891172 -0.00000000000000
7 -0.14662401709733 -0.14662401709733 3.43965185583500
8 3.58627587295297 3.58627587295297 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00029733365508 0.00029733365508 -0.00000000000000
2 0.00002195530406 -0.00002195530406 0.00000000000000
3 -0.00002195530406 0.00002195530406 -0.00000000000000
4 -0.00029733365508 -0.00029733365508 -0.00000000000000
5 0.02448796510627 -0.02448796510627 -0.00000000000000
6 -0.02448796510627 0.02448796510627 -0.00000000000000
7 -0.00024826516404 -0.00024826516404 -0.00000000000000
8 0.00024826516404 0.00024826516404 0.00000000000000
frms,max,avg= 9.9984245E-03 2.4487965E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.01528951000062 0.01528951000062 -0.00000000000000
2 0.00112898703266 -0.00112898703266 0.00000000000000
3 -0.00112898703266 0.00112898703266 -0.00000000000000
4 -0.01528951000062 -0.01528951000062 -0.00000000000000
5 1.25922168914349 -1.25922168914349 -0.00000000000000
6 -1.25922168914349 1.25922168914349 -0.00000000000000
7 -0.01276630695370 -0.01276630695370 -0.00000000000000
8 0.01276630695370 0.01276630695370 0.00000000000000
frms,max,avg= 5.1413962E-01 1.2592217E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.12952 Average Vxc (hartree)= -0.25483
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03507 -2.03506 -2.03322 -2.03321 -1.00281 -1.00276 -1.00267 -1.00267
-1.00251 -1.00251 -1.00080 -1.00078 -1.00078 -1.00074 -1.00073 -1.00073
-0.55583 -0.54875 -0.54599 -0.53310 -0.22630 -0.21475 -0.20878 -0.20456
-0.19582 -0.18241 -0.18016 -0.17684 -0.17143 -0.16709 -0.16641 -0.12952
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03507 -2.03507 -2.03322 -2.03321 -1.00281 -1.00276 -1.00267 -1.00267
-1.00251 -1.00251 -1.00080 -1.00078 -1.00078 -1.00074 -1.00073 -1.00073
-0.55607 -0.54877 -0.54602 -0.53335 -0.22666 -0.21484 -0.20880 -0.20466
-0.19584 -0.18246 -0.18021 -0.17693 -0.17147 -0.16719 -0.16647 -0.13005
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98961989655840E+01
hartree : 8.51760290603305E+01
xc : -2.77930868996407E+01
Ewald energy : -1.12290312699648E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82958465560509E+02
spherical_terms : -6.32420176497196E+01
total_energy : -2.39415211104697E+02
total_energy_eV : -6.51481921129286E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91328632655670E+01
Ewald energy : -1.12290312699648E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.38858005481438E+01
spherical_terms : -5.90268145041864E+00
total_energy_dc : -2.39415214284872E+02
total_energy_dc_eV : -6.51481929782981E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.67819951E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.67819951E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.68888832E-05 sigma(2 1)= 2.48988627E-05
-Cartesian components of stress tensor (GPa) [Pressure= -1.5736E+00 GPa]
- sigma(1 1)= 1.08216347E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.08216347E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.55635877E+00 sigma(2 1)= 7.32549710E-01
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 3/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+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= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/scope_gnu_10.2_paral/baguetl_chebfi-oracle/tests/Pspdir/Psdj_paw_pbe_std/Na.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/scope_gnu_10.2_paral/baguetl_chebfi-oracle/tests/Pspdir/Psdj_paw_pbe_std/Na.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/scope_gnu_10.2_paral/baguetl_chebfi-oracle/tests/Pspdir/Psdj_paw_pbe_std/Na.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.60198715
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.54109E-03 BB= 0.59520E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.40530451
mmax= 2001
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 1768 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
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/scope_gnu_10.2_paral/baguetl_chebfi-oracle/tests/Pspdir/Psdj_paw_pbe_std/I.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/scope_gnu_10.2_paral/baguetl_chebfi-oracle/tests/Pspdir/Psdj_paw_pbe_std/I.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/scope_gnu_10.2_paral/baguetl_chebfi-oracle/tests/Pspdir/Psdj_paw_pbe_std/I.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 2.30022271
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2000 , AA= 0.12610E-03 BB= 0.66836E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.10879093
mmax= 2000
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 1792 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
2.59167868E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.41126065878 -2.394E+02 2.666E-03 2.612E+00 2.520E-02 2.520E-02
ETOT 2 -239.41112626397 1.344E-04 4.823E-08 4.908E-01 3.202E-03 2.625E-02
ETOT 3 -239.41136217689 -2.359E-04 2.554E-05 8.769E-02 6.738E-04 2.557E-02
ETOT 4 -239.41186234683 -5.002E-04 1.896E-06 2.971E-03 1.093E-03 2.448E-02
ETOT 5 -239.41188681015 -2.446E-05 2.037E-06 2.150E-04 4.369E-04 2.405E-02
ETOT 6 -239.41189759624 -1.079E-05 3.716E-08 3.531E-05 6.176E-05 2.398E-02
ETOT 7 -239.41189784114 -2.449E-07 2.065E-08 1.583E-06 7.033E-05 2.392E-02
ETOT 8 -239.41189797345 -1.323E-07 6.234E-11 2.866E-07 7.326E-06 2.392E-02
ETOT 9 -239.41189797841 -4.957E-09 4.600E-12 2.744E-08 4.060E-06 2.392E-02
ETOT 10 -239.41189797878 -3.715E-10 2.307E-11 1.247E-09 3.779E-07 2.392E-02
ETOT 11 -239.41189797886 -7.975E-11 5.258E-13 2.388E-10 2.938E-07 2.392E-02
At SCF step 11, forces are converged :
for the second time, max diff in force= 2.938E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.77144521E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.77144521E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.71947710E-05 sigma(2 1)= 2.38220611E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -7.975E-11, res2: 2.388E-10, residm: 5.258E-13, diffor: 2.938E-07, }
etotal : -2.39411898E+02
entropy : 0.00000000E+00
fermie : -1.29989180E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.77144521E-05, 2.38220611E-05, 0.00000000E+00, ]
- [ 2.38220611E-05, 3.77144521E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.71947710E-05, ]
pressure_GPa: -1.5949E+00
xred :
- [ -3.0864E-02, -3.0864E-02, -6.5435E-31, Na]
- [ 1.9851E-02, 4.8015E-01, 5.0000E-01, Na]
- [ 4.8015E-01, 1.9851E-02, 5.0000E-01, Na]
- [ 5.3086E-01, 5.3086E-01, -6.5435E-31, Na]
- [ 4.2000E-01, 8.0000E-02, -6.5435E-31, I]
- [ 8.0000E-02, 4.2000E-01, -6.5435E-31, I]
- [ -2.1314E-02, -2.1314E-02, 5.0000E-01, I]
- [ 5.2131E-01, 5.2131E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 3.09961132E-04, 3.09961132E-04, -0.00000000E+00, ]
- [ 2.09712741E-05, -2.09712741E-05, 1.55344917E-29, ]
- [ -2.09712741E-05, 2.09712741E-05, -1.55344917E-29, ]
- [ -3.09961132E-04, -3.09961132E-04, -0.00000000E+00, ]
- [ 2.39211839E-02, -2.39211839E-02, 2.48551867E-28, ]
- [ -2.39211839E-02, 2.39211839E-02, -2.48551867E-28, ]
- [ -2.54879754E-04, -2.54879754E-04, -0.00000000E+00, ]
- [ 2.54879754E-04, 2.54879754E-04, -0.00000000E+00, ]
force_length_stats: {min: 2.96578603E-05, max: 3.38296628E-02, mean: 8.66453157E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.809146 3.809174 7.618320 -0.000028
2 1.60199 3.807444 3.807441 7.614885 0.000003
3 1.60199 3.807444 3.807441 7.614885 0.000003
4 1.60199 3.809146 3.809174 7.618320 -0.000028
5 2.30022 1.995344 2.007506 4.002850 -0.012162
6 2.30022 1.995344 2.007506 4.002850 -0.012162
7 2.30022 2.001249 2.001872 4.003121 -0.000624
8 2.30022 2.001249 2.001872 4.003121 -0.000624
---------------------------------------------------------------------
Sum: 23.226366 23.251986 46.478352 -0.025620
Total magnetization (from the atomic spheres): -0.025620
Total magnetization (exact up - dn): -0.050000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.525099351994523
Compensation charge over fine fft grid = 11.525203616111289
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05261 0.22868 0.00107 0.00000 0.00107 -0.00011 0.00000 -0.00011
0.22868 -0.01909 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00107 -0.00017 -1.63689 0.00000 0.00002 0.11280 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63684 0.00000 0.00000 0.11280 0.00000
0.00107 -0.00017 0.00002 0.00000 -1.63689 -0.00000 0.00000 0.11280
-0.00011 0.00002 0.11280 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11280 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11280 0.00000 0.00000 -0.00594
Atom # 1 - Spin component 2
-2.05261 0.22868 0.00108 0.00000 0.00108 -0.00011 0.00000 -0.00011
0.22868 -0.01909 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00108 -0.00017 -1.63689 0.00000 0.00002 0.11280 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63684 0.00000 0.00000 0.11280 0.00000
0.00108 -0.00017 0.00002 0.00000 -1.63689 -0.00000 0.00000 0.11280
-0.00011 0.00002 0.11280 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11280 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11280 0.00000 0.00000 -0.00594
Atom # 8 - Spin component 1
-1.04064 2.45633 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
2.45633 -7.38209 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00002
-0.00000 -0.00000 -0.33063 0.00000 -0.00000 1.33670 0.00000 0.00000
0.00000 0.00000 0.00000 -0.33063 0.00000 0.00000 1.33668 0.00000
-0.00000 -0.00000 -0.00000 0.00000 -0.33063 0.00000 0.00000 1.33670
-0.00000 0.00002 1.33670 0.00000 0.00000 -6.51045 0.00000 -0.00002
0.00000 0.00000 0.00000 1.33668 0.00000 0.00000 -6.51032 0.00000
-0.00000 0.00002 0.00000 0.00000 1.33670 -0.00002 0.00000 -6.51045
Atom # 8 - Spin component 2
-1.04064 2.45632 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001
2.45632 -7.38207 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00002
0.00000 -0.00000 -0.33063 0.00000 -0.00000 1.33670 0.00000 0.00000
0.00000 0.00000 0.00000 -0.33063 0.00000 0.00000 1.33667 0.00000
0.00000 -0.00000 -0.00000 0.00000 -0.33063 0.00000 0.00000 1.33670
-0.00001 0.00002 1.33670 0.00000 0.00000 -6.51043 0.00000 -0.00002
0.00000 0.00000 0.00000 1.33667 0.00000 0.00000 -6.51028 0.00000
-0.00001 0.00002 0.00000 0.00000 1.33670 -0.00002 0.00000 -6.51043
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00913 0.03803 -0.00007 0.00000 -0.00007 -0.00347 0.00000 -0.00347
0.03803 0.14726 -0.00227 0.00000 -0.00227 0.04609 0.00000 0.04609
-0.00007 -0.00227 1.00643 0.00000 0.00000 0.03179 0.00000 0.00030
0.00000 0.00000 0.00000 1.00636 0.00000 0.00000 0.03049 0.00000
-0.00007 -0.00227 0.00000 0.00000 1.00643 0.00030 0.00000 0.03179
-0.00347 0.04609 0.03179 0.00000 0.00030 0.16302 0.00000 0.02158
0.00000 0.00000 0.00000 0.03049 0.00000 0.00000 0.15092 0.00000
-0.00347 0.04609 0.00030 0.00000 0.03179 0.02158 0.00000 0.16302
Atom # 1 - Spin component 2
1.00913 0.03803 -0.00007 0.00000 -0.00007 -0.00347 0.00000 -0.00347
0.03803 0.14741 -0.00226 0.00000 -0.00226 0.04552 0.00000 0.04552
-0.00007 -0.00226 1.00643 0.00000 0.00000 0.03177 0.00000 0.00030
0.00000 0.00000 0.00000 1.00636 0.00000 0.00000 0.03048 0.00000
-0.00007 -0.00226 0.00000 0.00000 1.00643 0.00030 0.00000 0.03177
-0.00347 0.04552 0.03177 0.00000 0.00030 0.16368 0.00000 0.02140
0.00000 0.00000 0.00000 0.03048 0.00000 0.00000 0.15095 0.00000
-0.00347 0.04552 0.00030 0.00000 0.03177 0.02140 0.00000 0.16368
Atom # 8 - Spin component 1
0.97689 0.00379 -0.00031 0.00000 -0.00031 -0.00000 0.00000 -0.00000
0.00379 0.00007 0.00004 0.00000 0.00004 0.00000 0.00000 0.00000
-0.00031 0.00004 0.89185 0.00000 0.00080 0.00398 0.00000 -0.00004
0.00000 0.00000 0.00000 0.88824 0.00000 0.00000 0.00403 0.00000
-0.00031 0.00004 0.00080 0.00000 0.89185 -0.00004 0.00000 0.00398
-0.00000 0.00000 0.00398 0.00000 -0.00004 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00403 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00004 0.00000 0.00398 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97691 0.00380 -0.00027 0.00000 -0.00027 -0.00000 0.00000 -0.00000
0.00380 0.00007 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000
-0.00027 0.00003 0.89207 0.00000 0.00079 0.00399 0.00000 -0.00004
0.00000 0.00000 0.00000 0.88912 0.00000 0.00000 0.00404 0.00000
-0.00027 0.00003 0.00079 0.00000 0.89207 -0.00004 0.00000 0.00399
-0.00000 0.00000 0.00399 0.00000 -0.00004 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00404 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00004 0.00000 0.00399 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.548E-15; max= 52.583E-14
reduced coordinates (array xred) for 8 atoms
-0.030863689067 -0.030863689067 -0.000000000000
0.019850978743 0.480149021261 0.500000000000
0.480149021261 0.019850978743 0.500000000000
0.530863689070 0.530863689070 -0.000000000000
0.420000000002 0.080000000001 -0.000000000000
0.080000000001 0.420000000002 -0.000000000000
-0.021313787447 -0.021313787447 0.500000000000
0.521313787451 0.521313787451 0.500000000000
rms dE/dt= 1.2697E-01; max dE/dt= 3.1098E-01; dE/dt below (all hartree)
1 -0.004029494715 -0.004029494715 0.000000000000
2 -0.000272626564 0.000272626564 -0.000000000000
3 0.000272626564 -0.000272626564 0.000000000000
4 0.004029494715 0.004029494715 0.000000000000
5 -0.310975391276 0.310975391276 -0.000000000000
6 0.310975391276 -0.310975391276 0.000000000000
7 0.003313436804 0.003313436804 0.000000000000
8 -0.003313436804 -0.003313436804 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.21232069075444 -0.21232069075444 -0.00000000000000
2 0.13656091174356 3.30309094411208 3.43965185583500
3 3.30309094411208 0.13656091174356 3.43965185583500
4 3.65197254661008 3.65197254661008 -0.00000000000000
5 2.88930755891172 0.55034429694392 -0.00000000000000
6 0.55034429694392 2.88930755891172 -0.00000000000000
7 -0.14662401709733 -0.14662401709733 3.43965185583500
8 3.58627587295297 3.58627587295297 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00030996113192 0.00030996113192 -0.00000000000000
2 0.00002097127413 -0.00002097127413 0.00000000000000
3 -0.00002097127413 0.00002097127413 -0.00000000000000
4 -0.00030996113192 -0.00030996113192 -0.00000000000000
5 0.02392118394430 -0.02392118394430 0.00000000000000
6 -0.02392118394430 0.02392118394430 -0.00000000000000
7 -0.00025487975416 -0.00025487975416 -0.00000000000000
8 0.00025487975416 0.00025487975416 -0.00000000000000
frms,max,avg= 9.7671603E-03 2.3921184E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.01593884091290 0.01593884091290 -0.00000000000000
2 0.00107838618347 -0.00107838618347 0.00000000000000
3 -0.00107838618347 0.00107838618347 -0.00000000000000
4 -0.01593884091290 -0.01593884091290 -0.00000000000000
5 1.23007663241686 -1.23007663241686 0.00000000000000
6 -1.23007663241686 1.23007663241686 -0.00000000000000
7 -0.01310644282488 -0.01310644282488 -0.00000000000000
8 0.01310644282488 0.01310644282488 -0.00000000000000
frms,max,avg= 5.0224753E-01 1.2300766E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.12999 Average Vxc (hartree)= -0.25471
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03515 -2.03515 -2.03277 -2.03277 -1.00291 -1.00286 -1.00276 -1.00276
-1.00257 -1.00257 -1.00036 -1.00034 -1.00034 -1.00031 -1.00031 -1.00030
-0.55636 -0.54838 -0.54563 -0.53370 -0.22672 -0.21480 -0.20845 -0.20475
-0.19545 -0.18215 -0.18000 -0.17704 -0.17126 -0.16733 -0.16634 -0.12999
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03515 -2.03515 -2.03277 -2.03277 -1.00292 -1.00286 -1.00277 -1.00276
-1.00257 -1.00257 -1.00036 -1.00034 -1.00033 -1.00031 -1.00031 -1.00030
-0.55683 -0.54842 -0.54567 -0.53420 -0.22744 -0.21497 -0.20849 -0.20496
-0.19548 -0.18224 -0.18009 -0.17723 -0.17134 -0.16753 -0.16646 -0.13105
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98889394788907E+01
hartree : 8.51766085724168E+01
xc : -2.77853701075025E+01
Ewald energy : -1.12290312699648E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82957938186698E+02
spherical_terms : -6.32402671521994E+01
total_energy : -2.39411896415835E+02
total_energy_eV : -6.51472901402185E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91270007624744E+01
Ewald energy : -1.12290312699648E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.38886365314400E+01
spherical_terms : -5.90239166420393E+00
total_energy_dc : -2.39411897978861E+02
total_energy_dc_eV : -6.51472905655395E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.77144521E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.77144521E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.71947710E-05 sigma(2 1)= 2.38220611E-05
-Cartesian components of stress tensor (GPa) [Pressure= -1.5949E+00 GPa]
- sigma(1 1)= 1.10959730E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.10959730E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.56535830E+00 sigma(2 1)= 7.00869117E-01
------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES:
Moving images of the cell...
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 1, }
comment : Linear combination of ground state results
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -2.39286505E+02
entropy : 0.00000000E+00
fermie : -1.47875043E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.31539332E-05, -1.70802507E-05, 0.00000000E+00, ]
- [ -1.70802507E-05, 7.31539332E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.83253686E-05, ]
pressure_GPa: -2.3991E+00
cartesian_forces: # hartree/bohr
- [ 8.27954664E-04, 8.27954664E-04, 0.00000000E+00, ]
- [ -7.53358954E-06, 7.53358954E-06, 2.17482883E-27, ]
- [ 7.53358954E-06, -7.53358954E-06, -2.17482883E-27, ]
- [ -8.27954664E-04, -8.27954664E-04, 0.00000000E+00, ]
- [ 2.43247116E-03, -2.43247116E-03, 9.69352280E-27, ]
- [ -2.43247116E-03, 2.43247116E-03, -9.69352280E-27, ]
- [ -5.19995985E-04, -5.19995985E-04, -5.21958920E-27, ]
- [ 5.19995985E-04, 5.19995985E-04, 5.21958920E-27, ]
force_length_stats: {min: 1.06541045E-05, max: 3.44003370E-03, mean: 1.33924447E-03, }
...
================================================================================
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - TIME STEP 2
================================================================================
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 1/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+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= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.40042283323 -2.394E+02 3.606E-03 8.559E-03 2.338E-02 2.338E-02
ETOT 2 -239.41880443178 -1.838E-02 2.432E-08 7.326E-03 3.984E-03 2.488E-02
ETOT 3 -239.41876935487 3.508E-05 1.660E-06 1.642E-03 1.712E-04 2.488E-02
ETOT 4 -239.41876731229 2.043E-06 1.232E-08 7.943E-04 1.296E-04 2.490E-02
ETOT 5 -239.41876621951 1.093E-06 1.100E-09 4.971E-04 5.828E-05 2.489E-02
ETOT 6 -239.41876549898 7.205E-07 7.511E-09 3.222E-04 4.268E-05 2.489E-02
ETOT 7 -239.41876496357 5.354E-07 1.435E-09 1.849E-04 3.771E-05 2.488E-02
ETOT 8 -239.41876462123 3.423E-07 7.294E-09 1.016E-04 3.114E-05 2.488E-02
ETOT 9 -239.41876425008 3.712E-07 9.457E-09 1.000E-05 5.608E-05 2.487E-02
ETOT 10 -239.41876423588 1.420E-08 7.314E-10 2.562E-08 2.786E-05 2.487E-02
ETOT 11 -239.41876423899 -3.110E-09 1.292E-12 7.286E-09 4.211E-06 2.487E-02
ETOT 12 -239.41876423898 4.206E-12 3.031E-13 1.704E-09 1.016E-06 2.487E-02
ETOT 13 -239.41876423900 -1.907E-11 4.339E-14 4.796E-10 2.028E-07 2.487E-02
ETOT 14 -239.41876423900 -3.979E-13 5.759E-13 1.853E-10 1.074E-07 2.487E-02
At SCF step 14, forces are converged :
for the second time, max diff in force= 1.074E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.61355365E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.61355365E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.65775339E-05 sigma(2 1)= 2.57087104E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -3.979E-13, res2: 1.853E-10, residm: 5.759E-13, diffor: 1.074E-07, }
etotal : -2.39418764E+02
entropy : 0.00000000E+00
fermie : -1.29274578E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.61355365E-05, 2.57087104E-05, 0.00000000E+00, ]
- [ 2.57087104E-05, 3.61355365E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.65775339E-05, ]
pressure_GPa: -1.5578E+00
xred :
- [ -3.0800E-02, -3.0800E-02, -6.5435E-31, Na]
- [ 1.9850E-02, 4.8015E-01, 5.0000E-01, Na]
- [ 4.8015E-01, 1.9850E-02, 5.0000E-01, Na]
- [ 5.3080E-01, 5.3080E-01, -6.5435E-31, Na]
- [ 4.2019E-01, 7.9813E-02, 7.4500E-28, I]
- [ 7.9813E-02, 4.2019E-01, -7.4631E-28, I]
- [ -2.1354E-02, -2.1354E-02, 5.0000E-01, I]
- [ 5.2135E-01, 5.2135E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 2.66344731E-04, 2.66344731E-04, -0.00000000E+00, ]
- [ 2.08313630E-05, -2.08313630E-05, -0.00000000E+00, ]
- [ -2.08313630E-05, 2.08313630E-05, -0.00000000E+00, ]
- [ -2.66344731E-04, -2.66344731E-04, -0.00000000E+00, ]
- [ 2.48689539E-02, -2.48689539E-02, -1.94181146E-30, ]
- [ -2.48689539E-02, 2.48689539E-02, 1.94181146E-30, ]
- [ -2.30309501E-04, -2.30309501E-04, -0.00000000E+00, ]
- [ 2.30309501E-04, 2.30309501E-04, -0.00000000E+00, ]
force_length_stats: {min: 2.94599960E-05, max: 3.51700118E-02, mean: 8.97546174E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.808767 3.808767 7.617533 0.000000
2 1.60199 3.807494 3.807494 7.614988 0.000000
3 1.60199 3.807494 3.807494 7.614988 0.000000
4 1.60199 3.808767 3.808767 7.617533 0.000000
5 2.30022 2.004130 2.004130 4.008259 -0.000000
6 2.30022 2.004130 2.004130 4.008259 -0.000000
7 2.30022 2.002348 2.002348 4.004696 0.000000
8 2.30022 2.002348 2.002348 4.004696 -0.000000
---------------------------------------------------------------------
Sum: 23.245477 23.245477 46.490954 -0.000000
Total magnetization (from the atomic spheres): -0.000000
Total magnetization (exact up - dn): 0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.525224002130917
Compensation charge over fine fft grid = 11.525326857373178
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05255 0.22867 0.00107 0.00000 0.00107 -0.00011 0.00000 -0.00011
0.22867 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00107 -0.00017 -1.63679 0.00000 0.00002 0.11279 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63675 0.00000 0.00000 0.11279 0.00000
0.00107 -0.00017 0.00002 0.00000 -1.63679 -0.00000 0.00000 0.11279
-0.00011 0.00002 0.11279 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594
Atom # 1 - Spin component 2
-2.05255 0.22867 0.00107 0.00000 0.00107 -0.00011 0.00000 -0.00011
0.22867 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00107 -0.00017 -1.63679 0.00000 0.00002 0.11279 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63675 0.00000 0.00000 0.11279 0.00000
0.00107 -0.00017 0.00002 0.00000 -1.63679 -0.00000 0.00000 0.11279
-0.00011 0.00002 0.11279 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594
Atom # 8 - Spin component 1
-1.04042 2.45573 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
2.45573 -7.38050 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00002
0.00000 -0.00000 -0.33059 0.00000 -0.00000 1.33648 0.00000 0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33646 0.00000
0.00000 -0.00000 -0.00000 0.00000 -0.33059 0.00000 0.00000 1.33648
-0.00000 0.00002 1.33648 0.00000 0.00000 -6.50939 0.00000 -0.00002
0.00000 0.00000 0.00000 1.33646 0.00000 0.00000 -6.50928 0.00000
-0.00000 0.00002 0.00000 0.00000 1.33648 -0.00002 0.00000 -6.50939
Atom # 8 - Spin component 2
-1.04042 2.45573 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
2.45573 -7.38050 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00002
0.00000 -0.00000 -0.33059 0.00000 -0.00000 1.33648 0.00000 0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33646 0.00000
0.00000 -0.00000 -0.00000 0.00000 -0.33059 0.00000 0.00000 1.33648
-0.00000 0.00002 1.33648 0.00000 0.00000 -6.50939 0.00000 -0.00002
0.00000 0.00000 0.00000 1.33646 0.00000 0.00000 -6.50928 0.00000
-0.00000 0.00002 0.00000 0.00000 1.33648 -0.00002 0.00000 -6.50939
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00913 0.03804 -0.00007 0.00000 -0.00007 -0.00345 0.00000 -0.00345
0.03804 0.14836 -0.00225 0.00000 -0.00225 0.04557 0.00000 0.04557
-0.00007 -0.00225 1.00643 0.00000 -0.00000 0.03168 0.00000 0.00025
0.00000 0.00000 0.00000 1.00638 0.00000 0.00000 0.03072 0.00000
-0.00007 -0.00225 -0.00000 0.00000 1.00643 0.00025 0.00000 0.03168
-0.00345 0.04557 0.03168 0.00000 0.00025 0.16496 0.00000 0.02138
0.00000 0.00000 0.00000 0.03072 0.00000 0.00000 0.15061 0.00000
-0.00345 0.04557 0.00025 0.00000 0.03168 0.02138 0.00000 0.16496
Atom # 1 - Spin component 2
1.00913 0.03804 -0.00007 0.00000 -0.00007 -0.00345 0.00000 -0.00345
0.03804 0.14836 -0.00225 0.00000 -0.00225 0.04557 0.00000 0.04557
-0.00007 -0.00225 1.00643 0.00000 -0.00000 0.03168 0.00000 0.00025
0.00000 0.00000 0.00000 1.00638 0.00000 0.00000 0.03072 0.00000
-0.00007 -0.00225 -0.00000 0.00000 1.00643 0.00025 0.00000 0.03168
-0.00345 0.04557 0.03168 0.00000 0.00025 0.16496 0.00000 0.02138
0.00000 0.00000 0.00000 0.03072 0.00000 0.00000 0.15061 0.00000
-0.00345 0.04557 0.00025 0.00000 0.03168 0.02138 0.00000 0.16496
Atom # 8 - Spin component 1
0.97692 0.00379 -0.00027 0.00000 -0.00027 -0.00000 0.00000 -0.00000
0.00379 0.00008 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000
-0.00027 0.00003 0.89220 0.00000 0.00084 0.00400 0.00000 -0.00004
0.00000 0.00000 0.00000 0.88984 0.00000 0.00000 0.00403 0.00000
-0.00027 0.00003 0.00084 0.00000 0.89220 -0.00004 0.00000 0.00400
-0.00000 0.00000 0.00400 0.00000 -0.00004 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00403 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00004 0.00000 0.00400 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97692 0.00379 -0.00027 0.00000 -0.00027 -0.00000 0.00000 -0.00000
0.00379 0.00008 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000
-0.00027 0.00003 0.89220 0.00000 0.00084 0.00400 0.00000 -0.00004
0.00000 0.00000 0.00000 0.88984 0.00000 0.00000 0.00403 0.00000
-0.00027 0.00003 0.00084 0.00000 0.89220 -0.00004 0.00000 0.00400
-0.00000 0.00000 0.00400 0.00000 -0.00004 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00403 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00004 0.00000 0.00400 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.846E-15; max= 57.585E-14
reduced coordinates (array xred) for 8 atoms
-0.030800000247 -0.030800000247 -0.000000000000
0.019850399236 0.480149600767 0.500000000000
0.480149600767 0.019850399236 0.500000000000
0.530800000250 0.530800000250 -0.000000000000
0.420187113167 0.079812886836 0.000000000000
0.079812886836 0.420187113167 -0.000000000000
-0.021353787139 -0.021353787139 0.500000000000
0.521353787142 0.521353787142 0.500000000000
rms dE/dt= 1.3200E-01; max dE/dt= 3.2330E-01; dE/dt below (all hartree)
1 -0.003462481507 -0.003462481507 0.000000000000
2 -0.000270807719 0.000270807719 0.000000000000
3 0.000270807719 -0.000270807719 0.000000000000
4 0.003462481507 0.003462481507 0.000000000000
5 -0.323296400184 0.323296400184 0.000000000000
6 0.323296400184 -0.323296400184 -0.000000000000
7 0.002994023513 0.002994023513 0.000000000000
8 -0.002994023513 -0.002994023513 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.21188255601654 -0.21188255601654 -0.00000000000000
2 0.13655692513968 3.30309493071596 3.43965185583500
3 3.30309493071596 0.13655692513968 3.43965185583500
4 3.65153441187218 3.65153441187218 -0.00000000000000
5 2.89059476720853 0.54905708864710 0.00000000000000
6 0.54905708864711 2.89059476720853 -0.00000000000000
7 -0.14689918712100 -0.14689918712100 3.43965185583500
8 3.58655104297664 3.58655104297664 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00026634473128 0.00026634473128 -0.00000000000000
2 0.00002083136296 -0.00002083136296 -0.00000000000000
3 -0.00002083136296 0.00002083136296 -0.00000000000000
4 -0.00026634473128 -0.00026634473128 -0.00000000000000
5 0.02486895386034 -0.02486895386034 -0.00000000000000
6 -0.02486895386034 0.02486895386034 0.00000000000000
7 -0.00023030950097 -0.00023030950097 -0.00000000000000
8 0.00023030950097 0.00023030950097 -0.00000000000000
frms,max,avg= 1.0153729E-02 2.4868954E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.01369599560265 0.01369599560265 -0.00000000000000
2 0.00107119166260 -0.00107119166260 -0.00000000000000
3 -0.00107119166260 0.00107119166260 -0.00000000000000
4 -0.01369599560265 -0.01369599560265 -0.00000000000000
5 1.27881291693092 -1.27881291693092 -0.00000000000000
6 -1.27881291693092 1.27881291693092 0.00000000000000
7 -0.01184298971277 -0.01184298971277 -0.00000000000000
8 0.01184298971277 0.01184298971277 -0.00000000000000
frms,max,avg= 5.2212570E-01 1.2788129E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.12927 Average Vxc (hartree)= -0.25496
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03498 -2.03498 -2.03365 -2.03365 -1.00270 -1.00265 -1.00257 -1.00257
-1.00244 -1.00244 -1.00125 -1.00123 -1.00123 -1.00119 -1.00115 -1.00115
-0.55525 -0.54910 -0.54634 -0.53258 -0.22579 -0.21468 -0.20913 -0.20431
-0.19620 -0.18267 -0.18031 -0.17673 -0.17160 -0.16690 -0.16647 -0.12927
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03498 -2.03498 -2.03365 -2.03365 -1.00270 -1.00265 -1.00257 -1.00257
-1.00244 -1.00244 -1.00125 -1.00123 -1.00123 -1.00119 -1.00115 -1.00115
-0.55525 -0.54910 -0.54634 -0.53258 -0.22579 -0.21468 -0.20913 -0.20431
-0.19620 -0.18267 -0.18031 -0.17673 -0.17160 -0.16690 -0.16647 -0.12927
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.99029639015446E+01
hartree : 8.51715780915436E+01
xc : -2.78006017357802E+01
Ewald energy : -1.12294253944832E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82951261959973E+02
spherical_terms : -6.32436357221015E+01
total_energy : -2.39418767690693E+02
total_energy_eV : -6.51491599091960E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 2, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91388421534203E+01
Ewald energy : -1.12294253944832E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.38791509352694E+01
spherical_terms : -5.90296088438716E+00
total_energy_dc : -2.39418764239003E+02
total_energy_dc_eV : -6.51491589699436E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.61355365E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.61355365E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.65775339E-05 sigma(2 1)= 2.57087104E-05
-Cartesian components of stress tensor (GPa) [Pressure= -1.5578E+00 GPa]
- sigma(1 1)= 1.06314401E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.06314401E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.54719856E+00 sigma(2 1)= 7.56376245E-01
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 2/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+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= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.39697592187 -2.394E+02 3.594E-03 8.704E-03 2.278E-02 2.278E-02
ETOT 2 -239.41549429381 -1.852E-02 2.415E-08 7.508E-03 3.880E-03 2.430E-02
ETOT 3 -239.41545886678 3.543E-05 1.343E-06 1.683E-03 1.564E-04 2.431E-02
ETOT 4 -239.41545625154 2.615E-06 9.661E-09 8.025E-04 1.334E-04 2.434E-02
ETOT 5 -239.41545512430 1.127E-06 5.804E-10 5.023E-04 5.140E-05 2.432E-02
ETOT 6 -239.41545435126 7.730E-07 7.086E-09 3.139E-04 4.664E-05 2.432E-02
ETOT 7 -239.41545382563 5.256E-07 1.193E-09 1.815E-04 2.932E-05 2.431E-02
ETOT 8 -239.41545340548 4.201E-07 4.055E-09 7.724E-05 4.435E-05 2.432E-02
ETOT 9 -239.41545311297 2.925E-07 8.486E-09 4.509E-06 4.470E-05 2.431E-02
ETOT 10 -239.41545311549 -2.523E-09 1.334E-10 1.750E-08 2.170E-05 2.431E-02
ETOT 11 -239.41545311649 -9.982E-10 4.240E-13 6.182E-09 2.901E-06 2.430E-02
ETOT 12 -239.41545311650 -1.441E-11 2.418E-12 2.402E-09 5.454E-07 2.430E-02
ETOT 13 -239.41545311650 -2.075E-12 3.291E-14 6.307E-10 1.005E-07 2.430E-02
At SCF step 13, forces are converged :
for the second time, max diff in force= 1.005E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.70665855E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.70665855E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.68765617E-05 sigma(2 1)= 2.46345048E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -2.075E-12, res2: 6.307E-10, residm: 3.291E-14, diffor: 1.005E-07, }
etotal : -2.39415453E+02
entropy : 0.00000000E+00
fermie : -1.29745459E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.70665855E-05, 2.46345048E-05, 0.00000000E+00, ]
- [ 2.46345048E-05, 3.70665855E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.68765617E-05, ]
pressure_GPa: -1.5790E+00
xred :
- [ -3.0800E-02, -3.0800E-02, -6.5435E-31, Na]
- [ 1.9850E-02, 4.8015E-01, 5.0000E-01, Na]
- [ 4.8015E-01, 1.9850E-02, 5.0000E-01, Na]
- [ 5.3080E-01, 5.3080E-01, -6.5435E-31, Na]
- [ 4.2019E-01, 7.9813E-02, 7.4500E-28, I]
- [ 7.9813E-02, 4.2019E-01, -7.4631E-28, I]
- [ -2.1354E-02, -2.1354E-02, 5.0000E-01, I]
- [ 5.2135E-01, 5.2135E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 2.79479570E-04, 2.79479570E-04, -3.88362292E-30, ]
- [ 1.99975546E-05, -1.99975546E-05, 1.94181146E-30, ]
- [ -1.99975546E-05, 1.99975546E-05, -1.94181146E-30, ]
- [ -2.79479570E-04, -2.79479570E-04, 3.88362292E-30, ]
- [ 2.43049862E-02, -2.43049862E-02, 1.21363216E-31, ]
- [ -2.43049862E-02, 2.43049862E-02, -1.21363216E-31, ]
- [ -2.37276606E-04, -2.37276606E-04, -0.00000000E+00, ]
- [ 2.37276606E-04, 2.37276606E-04, -0.00000000E+00, ]
force_length_stats: {min: 2.82808130E-05, max: 3.43724411E-02, mean: 8.78288137E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.808728 3.808742 7.617470 -0.000014
2 1.60199 3.807470 3.807468 7.614937 0.000002
3 1.60199 3.807470 3.807468 7.614937 0.000002
4 1.60199 3.808728 3.808742 7.617470 -0.000014
5 2.30022 2.000187 2.006274 4.006461 -0.006087
6 2.30022 2.000187 2.006274 4.006461 -0.006087
7 2.30022 2.001796 2.002105 4.003901 -0.000309
8 2.30022 2.001796 2.002105 4.003901 -0.000309
---------------------------------------------------------------------
Sum: 23.236361 23.249177 46.485538 -0.012815
Total magnetization (from the atomic spheres): -0.012815
Total magnetization (exact up - dn): -0.025000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.525214545409995
Compensation charge over fine fft grid = 11.525317602018902
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05258 0.22867 0.00107 0.00000 0.00107 -0.00011 0.00000 -0.00011
0.22867 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00107 -0.00017 -1.63684 0.00000 0.00002 0.11280 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63680 0.00000 0.00000 0.11279 0.00000
0.00107 -0.00017 0.00002 0.00000 -1.63684 -0.00000 0.00000 0.11280
-0.00011 0.00002 0.11280 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11280 0.00000 0.00000 -0.00594
Atom # 1 - Spin component 2
-2.05258 0.22867 0.00107 0.00000 0.00107 -0.00011 0.00000 -0.00011
0.22867 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00107 -0.00017 -1.63684 0.00000 0.00002 0.11280 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63680 0.00000 0.00000 0.11279 0.00000
0.00107 -0.00017 0.00002 0.00000 -1.63684 -0.00000 0.00000 0.11280
-0.00011 0.00002 0.11280 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11280 0.00000 0.00000 -0.00594
Atom # 8 - Spin component 1
-1.04053 2.45603 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
2.45603 -7.38130 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00002
0.00000 -0.00000 -0.33061 0.00000 -0.00000 1.33659 0.00000 0.00000
0.00000 0.00000 0.00000 -0.33061 0.00000 0.00000 1.33657 0.00000
0.00000 -0.00000 -0.00000 0.00000 -0.33061 0.00000 0.00000 1.33659
-0.00000 0.00002 1.33659 0.00000 0.00000 -6.50992 0.00000 -0.00002
0.00000 0.00000 0.00000 1.33657 0.00000 0.00000 -6.50980 0.00000
-0.00000 0.00002 0.00000 0.00000 1.33659 -0.00002 0.00000 -6.50992
Atom # 8 - Spin component 2
-1.04053 2.45602 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
2.45602 -7.38129 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00002
0.00000 -0.00000 -0.33061 0.00000 -0.00000 1.33659 0.00000 0.00000
0.00000 0.00000 0.00000 -0.33060 0.00000 0.00000 1.33656 0.00000
0.00000 -0.00000 -0.00000 0.00000 -0.33061 0.00000 0.00000 1.33659
-0.00000 0.00002 1.33659 0.00000 0.00000 -6.50991 0.00000 -0.00002
0.00000 0.00000 0.00000 1.33656 0.00000 0.00000 -6.50978 0.00000
-0.00000 0.00002 0.00000 0.00000 1.33659 -0.00002 0.00000 -6.50991
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00913 0.03804 -0.00007 0.00000 -0.00007 -0.00345 0.00000 -0.00345
0.03804 0.14777 -0.00226 0.00000 -0.00226 0.04581 0.00000 0.04581
-0.00007 -0.00226 1.00643 0.00000 0.00000 0.03173 0.00000 0.00027
0.00000 0.00000 0.00000 1.00637 0.00000 0.00000 0.03060 0.00000
-0.00007 -0.00226 0.00000 0.00000 1.00643 0.00027 0.00000 0.03173
-0.00345 0.04581 0.03173 0.00000 0.00027 0.16396 0.00000 0.02145
0.00000 0.00000 0.00000 0.03060 0.00000 0.00000 0.15076 0.00000
-0.00345 0.04581 0.00027 0.00000 0.03173 0.02145 0.00000 0.16396
Atom # 1 - Spin component 2
1.00913 0.03803 -0.00007 0.00000 -0.00007 -0.00346 0.00000 -0.00346
0.03803 0.14785 -0.00225 0.00000 -0.00225 0.04553 0.00000 0.04553
-0.00007 -0.00225 1.00643 0.00000 0.00000 0.03172 0.00000 0.00027
0.00000 0.00000 0.00000 1.00637 0.00000 0.00000 0.03060 0.00000
-0.00007 -0.00225 0.00000 0.00000 1.00643 0.00027 0.00000 0.03172
-0.00346 0.04553 0.03172 0.00000 0.00027 0.16428 0.00000 0.02136
0.00000 0.00000 0.00000 0.03060 0.00000 0.00000 0.15077 0.00000
-0.00346 0.04553 0.00027 0.00000 0.03172 0.02136 0.00000 0.16428
Atom # 8 - Spin component 1
0.97691 0.00379 -0.00028 0.00000 -0.00028 -0.00000 0.00000 -0.00000
0.00379 0.00007 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000
-0.00028 0.00003 0.89203 0.00000 0.00082 0.00399 0.00000 -0.00004
0.00000 0.00000 0.00000 0.88904 0.00000 0.00000 0.00403 0.00000
-0.00028 0.00003 0.00082 0.00000 0.89203 -0.00004 0.00000 0.00399
-0.00000 0.00000 0.00399 0.00000 -0.00004 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00403 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00004 0.00000 0.00399 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97692 0.00379 -0.00026 0.00000 -0.00026 -0.00000 0.00000 -0.00000
0.00379 0.00007 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000
-0.00026 0.00003 0.89213 0.00000 0.00082 0.00399 0.00000 -0.00004
0.00000 0.00000 0.00000 0.88948 0.00000 0.00000 0.00403 0.00000
-0.00026 0.00003 0.00082 0.00000 0.89213 -0.00004 0.00000 0.00399
-0.00000 0.00000 0.00399 0.00000 -0.00004 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00403 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00004 0.00000 0.00399 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.468E-16; max= 32.906E-15
reduced coordinates (array xred) for 8 atoms
-0.030800000247 -0.030800000247 -0.000000000000
0.019850399236 0.480149600767 0.500000000000
0.480149600767 0.019850399236 0.500000000000
0.530800000250 0.530800000250 -0.000000000000
0.420187113167 0.079812886836 0.000000000000
0.079812886836 0.420187113167 -0.000000000000
-0.021353787139 -0.021353787139 0.500000000000
0.521353787142 0.521353787142 0.500000000000
rms dE/dt= 1.2901E-01; max dE/dt= 3.1596E-01; dE/dt below (all hartree)
1 -0.003633234404 -0.003633234404 0.000000000000
2 -0.000259968210 0.000259968210 -0.000000000000
3 0.000259968210 -0.000259968210 0.000000000000
4 0.003633234404 0.003633234404 -0.000000000000
5 -0.315964820158 0.315964820158 -0.000000000000
6 0.315964820158 -0.315964820158 0.000000000000
7 0.003084595880 0.003084595880 0.000000000000
8 -0.003084595880 -0.003084595880 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.21188255601654 -0.21188255601654 -0.00000000000000
2 0.13655692513968 3.30309493071596 3.43965185583500
3 3.30309493071596 0.13655692513968 3.43965185583500
4 3.65153441187218 3.65153441187218 -0.00000000000000
5 2.89059476720853 0.54905708864710 0.00000000000000
6 0.54905708864711 2.89059476720853 -0.00000000000000
7 -0.14689918712100 -0.14689918712100 3.43965185583500
8 3.58655104297664 3.58655104297664 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00027947956954 0.00027947956954 -0.00000000000000
2 0.00001999755464 -0.00001999755464 0.00000000000000
3 -0.00001999755464 0.00001999755464 -0.00000000000000
4 -0.00027947956954 -0.00027947956954 0.00000000000000
5 0.02430498616601 -0.02430498616601 0.00000000000000
6 -0.02430498616601 0.02430498616601 -0.00000000000000
7 -0.00023727660618 -0.00023727660618 -0.00000000000000
8 0.00023727660618 0.00023727660618 -0.00000000000000
frms,max,avg= 9.9236012E-03 2.4304986E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.01437141608560 0.01437141608560 -0.00000000000000
2 0.00102831551849 -0.00102831551849 0.00000000000000
3 -0.00102831551849 0.00102831551849 -0.00000000000000
4 -0.01437141608560 -0.01437141608560 0.00000000000000
5 1.24981253451458 -1.24981253451458 0.00000000000000
6 -1.24981253451458 1.24981253451458 -0.00000000000000
7 -0.01220125263716 -0.01220125263716 -0.00000000000000
8 0.01220125263716 0.01220125263716 -0.00000000000000
frms,max,avg= 5.1029205E-01 1.2498125E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.12975 Average Vxc (hartree)= -0.25484
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03506 -2.03506 -2.03321 -2.03321 -1.00281 -1.00275 -1.00267 -1.00266
-1.00250 -1.00250 -1.00080 -1.00078 -1.00078 -1.00074 -1.00073 -1.00073
-0.55576 -0.54874 -0.54599 -0.53318 -0.22620 -0.21472 -0.20879 -0.20450
-0.19582 -0.18240 -0.18015 -0.17688 -0.17146 -0.16715 -0.16640 -0.12975
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03507 -2.03506 -2.03321 -2.03321 -1.00281 -1.00276 -1.00267 -1.00266
-1.00250 -1.00250 -1.00080 -1.00078 -1.00078 -1.00074 -1.00073 -1.00073
-0.55599 -0.54877 -0.54601 -0.53342 -0.22656 -0.21480 -0.20881 -0.20460
-0.19584 -0.18244 -0.18020 -0.17697 -0.17150 -0.16725 -0.16646 -0.13027
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98957181499571E+01
hartree : 8.51721572678972E+01
xc : -2.77928827968884E+01
Ewald energy : -1.12294253944832E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82950753632391E+02
spherical_terms : -6.32418926972344E+01
total_energy : -2.39415463974586E+02
total_energy_eV : -6.51482609223245E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 2, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91329832145158E+01
Ewald energy : -1.12294253944832E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.38819881875012E+01
spherical_terms : -5.90267144856142E+00
total_energy_dc : -2.39415453116505E+02
total_energy_dc_eV : -6.51482579676905E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.70665855E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.70665855E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.68765617E-05 sigma(2 1)= 2.46345048E-05
-Cartesian components of stress tensor (GPa) [Pressure= -1.5790E+00 GPa]
- sigma(1 1)= 1.09053641E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.09053641E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.55599626E+00 sigma(2 1)= 7.24772033E-01
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 3/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+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= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.39351523186 -2.394E+02 3.573E-03 8.859E-03 2.218E-02 2.218E-02
ETOT 2 -239.41217348746 -1.866E-02 2.391E-08 7.691E-03 3.767E-03 2.373E-02
ETOT 3 -239.41213774022 3.575E-05 1.015E-06 1.726E-03 1.432E-04 2.374E-02
ETOT 4 -239.41213455846 3.182E-06 8.861E-09 8.106E-04 1.350E-04 2.377E-02
ETOT 5 -239.41213337794 1.181E-06 2.772E-10 5.037E-04 4.557E-05 2.375E-02
ETOT 6 -239.41213255618 8.218E-07 5.627E-09 3.037E-04 4.648E-05 2.375E-02
ETOT 7 -239.41213204636 5.098E-07 6.505E-10 1.755E-04 2.712E-05 2.375E-02
ETOT 8 -239.41213156841 4.780E-07 3.334E-09 5.572E-05 5.024E-05 2.375E-02
ETOT 9 -239.41213136452 2.039E-07 4.279E-09 3.034E-06 3.666E-05 2.374E-02
ETOT 10 -239.41213136193 2.596E-09 8.201E-11 1.097E-08 1.732E-05 2.374E-02
ETOT 11 -239.41213136239 -4.607E-10 1.315E-13 3.608E-09 2.061E-06 2.374E-02
ETOT 12 -239.41213136241 -1.793E-11 8.975E-14 1.451E-09 3.210E-07 2.374E-02
ETOT 13 -239.41213136240 2.956E-12 2.632E-14 3.263E-10 1.759E-07 2.374E-02
At SCF step 13, forces are converged :
for the second time, max diff in force= 1.759E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.79981722E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.79981722E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.71844120E-05 sigma(2 1)= 2.35602147E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: 2.956E-12, res2: 3.263E-10, residm: 2.632E-14, diffor: 1.759E-07, }
etotal : -2.39412131E+02
entropy : 0.00000000E+00
fermie : -1.30216426E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.79981722E-05, 2.35602147E-05, 0.00000000E+00, ]
- [ 2.35602147E-05, 3.79981722E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.71844120E-05, ]
pressure_GPa: -1.6003E+00
xred :
- [ -3.0800E-02, -3.0800E-02, -6.5435E-31, Na]
- [ 1.9850E-02, 4.8015E-01, 5.0000E-01, Na]
- [ 4.8015E-01, 1.9850E-02, 5.0000E-01, Na]
- [ 5.3080E-01, 5.3080E-01, -6.5435E-31, Na]
- [ 4.2019E-01, 7.9813E-02, 7.4500E-28, I]
- [ 7.9813E-02, 4.2019E-01, -7.4631E-28, I]
- [ -2.1354E-02, -2.1354E-02, 5.0000E-01, I]
- [ 5.2135E-01, 5.2135E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 2.91971760E-04, 2.91971760E-04, -9.70905730E-31, ]
- [ 1.89962776E-05, -1.89962776E-05, -0.00000000E+00, ]
- [ -1.89962776E-05, 1.89962776E-05, -0.00000000E+00, ]
- [ -2.91971760E-04, -2.91971760E-04, 9.70905730E-31, ]
- [ 2.37403336E-02, -2.37403336E-02, -9.70905730E-31, ]
- [ -2.37403336E-02, 2.37403336E-02, 9.70905730E-31, ]
- [ -2.43978951E-04, -2.43978951E-04, -0.00000000E+00, ]
- [ 2.43978951E-04, 2.43978951E-04, -0.00000000E+00, ]
force_length_stats: {min: 2.68647934E-05, max: 3.35739017E-02, mean: 8.58967882E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.808689 3.808717 7.617406 -0.000028
2 1.60199 3.807445 3.807442 7.614887 0.000003
3 1.60199 3.807445 3.807442 7.614887 0.000003
4 1.60199 3.808689 3.808717 7.617406 -0.000028
5 2.30022 1.996236 2.008419 4.004655 -0.012183
6 2.30022 1.996236 2.008419 4.004655 -0.012183
7 2.30022 2.001238 2.001866 4.003103 -0.000628
8 2.30022 2.001238 2.001866 4.003103 -0.000628
---------------------------------------------------------------------
Sum: 23.227216 23.252887 46.480103 -0.025671
Total magnetization (from the atomic spheres): -0.025671
Total magnetization (exact up - dn): -0.050000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.525197771611502
Compensation charge over fine fft grid = 11.525303076141466
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05261 0.22868 0.00107 0.00000 0.00107 -0.00011 0.00000 -0.00011
0.22868 -0.01909 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00107 -0.00017 -1.63689 0.00000 0.00002 0.11280 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63684 0.00000 0.00000 0.11280 0.00000
0.00107 -0.00017 0.00002 0.00000 -1.63689 -0.00000 0.00000 0.11280
-0.00011 0.00002 0.11280 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11280 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11280 0.00000 0.00000 -0.00594
Atom # 1 - Spin component 2
-2.05261 0.22868 0.00107 0.00000 0.00107 -0.00011 0.00000 -0.00011
0.22868 -0.01909 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00107 -0.00017 -1.63689 0.00000 0.00002 0.11280 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63684 0.00000 0.00000 0.11280 0.00000
0.00107 -0.00017 0.00002 0.00000 -1.63689 -0.00000 0.00000 0.11280
-0.00011 0.00002 0.11280 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11280 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11280 0.00000 0.00000 -0.00594
Atom # 8 - Spin component 1
-1.04064 2.45633 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
2.45633 -7.38209 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001
-0.00000 -0.00000 -0.33063 0.00000 -0.00000 1.33671 0.00000 0.00000
0.00000 0.00000 0.00000 -0.33063 0.00000 0.00000 1.33668 0.00000
-0.00000 -0.00000 -0.00000 0.00000 -0.33063 0.00000 0.00000 1.33671
-0.00000 0.00001 1.33671 0.00000 0.00000 -6.51046 0.00000 -0.00002
0.00000 0.00000 0.00000 1.33668 0.00000 0.00000 -6.51032 0.00000
-0.00000 0.00001 0.00000 0.00000 1.33671 -0.00002 0.00000 -6.51046
Atom # 8 - Spin component 2
-1.04064 2.45632 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001
2.45632 -7.38208 -0.00000 0.00000 -0.00000 0.00002 0.00000 0.00002
0.00000 -0.00000 -0.33063 0.00000 -0.00000 1.33670 0.00000 0.00000
0.00000 0.00000 0.00000 -0.33063 0.00000 0.00000 1.33667 0.00000
0.00000 -0.00000 -0.00000 0.00000 -0.33063 0.00000 0.00000 1.33670
-0.00001 0.00002 1.33670 0.00000 0.00000 -6.51044 0.00000 -0.00002
0.00000 0.00000 0.00000 1.33667 0.00000 0.00000 -6.51028 0.00000
-0.00001 0.00002 0.00000 0.00000 1.33670 -0.00002 0.00000 -6.51044
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00913 0.03803 -0.00007 0.00000 -0.00007 -0.00346 0.00000 -0.00346
0.03803 0.14720 -0.00226 0.00000 -0.00226 0.04605 0.00000 0.04605
-0.00007 -0.00226 1.00643 0.00000 0.00000 0.03178 0.00000 0.00030
0.00000 0.00000 0.00000 1.00636 0.00000 0.00000 0.03048 0.00000
-0.00007 -0.00226 0.00000 0.00000 1.00643 0.00030 0.00000 0.03178
-0.00346 0.04605 0.03178 0.00000 0.00030 0.16296 0.00000 0.02152
0.00000 0.00000 0.00000 0.03048 0.00000 0.00000 0.15091 0.00000
-0.00346 0.04605 0.00030 0.00000 0.03178 0.02152 0.00000 0.16296
Atom # 1 - Spin component 2
1.00913 0.03803 -0.00007 0.00000 -0.00007 -0.00346 0.00000 -0.00346
0.03803 0.14736 -0.00225 0.00000 -0.00225 0.04548 0.00000 0.04548
-0.00007 -0.00225 1.00643 0.00000 0.00000 0.03176 0.00000 0.00030
0.00000 0.00000 0.00000 1.00636 0.00000 0.00000 0.03047 0.00000
-0.00007 -0.00225 0.00000 0.00000 1.00643 0.00030 0.00000 0.03176
-0.00346 0.04548 0.03176 0.00000 0.00030 0.16361 0.00000 0.02134
0.00000 0.00000 0.00000 0.03047 0.00000 0.00000 0.15094 0.00000
-0.00346 0.04548 0.00030 0.00000 0.03176 0.02134 0.00000 0.16361
Atom # 8 - Spin component 1
0.97689 0.00379 -0.00030 0.00000 -0.00030 -0.00000 0.00000 -0.00000
0.00379 0.00007 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000
-0.00030 0.00003 0.89186 0.00000 0.00080 0.00398 0.00000 -0.00004
0.00000 0.00000 0.00000 0.88824 0.00000 0.00000 0.00404 0.00000
-0.00030 0.00003 0.00080 0.00000 0.89186 -0.00004 0.00000 0.00398
-0.00000 0.00000 0.00398 0.00000 -0.00004 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00404 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00004 0.00000 0.00398 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97691 0.00380 -0.00026 0.00000 -0.00026 -0.00000 0.00000 -0.00000
0.00380 0.00007 0.00003 0.00000 0.00003 0.00000 0.00000 0.00000
-0.00026 0.00003 0.89207 0.00000 0.00080 0.00399 0.00000 -0.00004
0.00000 0.00000 0.00000 0.88912 0.00000 0.00000 0.00404 0.00000
-0.00026 0.00003 0.00080 0.00000 0.89207 -0.00004 0.00000 0.00399
-0.00000 0.00000 0.00399 0.00000 -0.00004 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00404 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00004 0.00000 0.00399 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.316E-16; max= 26.317E-15
reduced coordinates (array xred) for 8 atoms
-0.030800000247 -0.030800000247 -0.000000000000
0.019850399236 0.480149600767 0.500000000000
0.480149600767 0.019850399236 0.500000000000
0.530800000250 0.530800000250 -0.000000000000
0.420187113167 0.079812886836 0.000000000000
0.079812886836 0.420187113167 -0.000000000000
-0.021353787139 -0.021353787139 0.500000000000
0.521353787142 0.521353787142 0.500000000000
rms dE/dt= 1.2601E-01; max dE/dt= 3.0862E-01; dE/dt below (all hartree)
1 -0.003795632875 -0.003795632875 0.000000000000
2 -0.000246951609 0.000246951609 0.000000000000
3 0.000246951609 -0.000246951609 0.000000000000
4 0.003795632875 0.003795632875 -0.000000000000
5 -0.308624336495 0.308624336495 0.000000000000
6 0.308624336495 -0.308624336495 -0.000000000000
7 0.003171726367 0.003171726367 0.000000000000
8 -0.003171726367 -0.003171726367 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.21188255601654 -0.21188255601654 -0.00000000000000
2 0.13655692513968 3.30309493071596 3.43965185583500
3 3.30309493071596 0.13655692513968 3.43965185583500
4 3.65153441187218 3.65153441187218 -0.00000000000000
5 2.89059476720853 0.54905708864710 0.00000000000000
6 0.54905708864711 2.89059476720853 -0.00000000000000
7 -0.14689918712100 -0.14689918712100 3.43965185583500
8 3.58655104297664 3.58655104297664 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00029197175961 0.00029197175961 -0.00000000000000
2 0.00001899627759 -0.00001899627759 -0.00000000000000
3 -0.00001899627759 0.00001899627759 -0.00000000000000
4 -0.00029197175961 -0.00029197175961 0.00000000000000
5 0.02374033357654 -0.02374033357654 -0.00000000000000
6 -0.02374033357654 0.02374033357654 0.00000000000000
7 -0.00024397895128 -0.00024397895128 -0.00000000000000
8 0.00024397895128 0.00024397895128 -0.00000000000000
frms,max,avg= 9.6931984E-03 2.3740334E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.01501379027290 0.01501379027290 -0.00000000000000
2 0.00097682778663 -0.00097682778663 -0.00000000000000
3 -0.00097682778663 0.00097682778663 -0.00000000000000
4 -0.01501379027290 -0.01501379027290 0.00000000000000
5 1.22077693337758 -1.22077693337758 -0.00000000000000
6 -1.22077693337758 1.22077693337758 0.00000000000000
7 -0.01254590105041 -0.01254590105041 -0.00000000000000
8 0.01254590105041 0.01254590105041 -0.00000000000000
frms,max,avg= 4.9844426E-01 1.2207769E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.13022 Average Vxc (hartree)= -0.25471
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03514 -2.03514 -2.03277 -2.03277 -1.00291 -1.00285 -1.00276 -1.00275
-1.00257 -1.00256 -1.00036 -1.00034 -1.00033 -1.00031 -1.00031 -1.00030
-0.55628 -0.54838 -0.54563 -0.53378 -0.22662 -0.21477 -0.20846 -0.20469
-0.19545 -0.18213 -0.17999 -0.17709 -0.17129 -0.16739 -0.16633 -0.13022
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03515 -2.03514 -2.03277 -2.03277 -1.00291 -1.00286 -1.00276 -1.00275
-1.00257 -1.00256 -1.00036 -1.00034 -1.00033 -1.00031 -1.00031 -1.00030
-0.55676 -0.54842 -0.54567 -0.53428 -0.22734 -0.21493 -0.20850 -0.20490
-0.19548 -0.18222 -0.18008 -0.17727 -0.17137 -0.16759 -0.16644 -0.13127
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98884609510985E+01
hartree : 8.51727285977042E+01
xc : -2.77851653601955E+01
Ewald energy : -1.12294253944832E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82950209112265E+02
spherical_terms : -6.32401453222015E+01
total_energy : -2.39412140511785E+02
total_energy_eV : -6.51473565621045E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 2, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91271223153105E+01
Ewald energy : -1.12294253944832E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.38848167866454E+01
spherical_terms : -5.90238199452201E+00
total_energy_dc : -2.39412131362404E+02
total_energy_dc_eV : -6.51473540724313E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.79981722E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.79981722E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.71844120E-05 sigma(2 1)= 2.35602147E-05
-Cartesian components of stress tensor (GPa) [Pressure= -1.6003E+00 GPa]
- sigma(1 1)= 1.11794463E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.11794463E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.56505353E+00 sigma(2 1)= 6.93165330E-01
------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 2.388E-04 Hartree
Moving images of the cell...
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 1, }
comment : Linear combination of ground state results
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -2.39286532E+02
entropy : 0.00000000E+00
fermie : -1.48108075E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.33667434E-05, -1.72578172E-05, 0.00000000E+00, ]
- [ -1.72578172E-05, 7.33667434E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.83621965E-05, ]
pressure_GPa: -2.4037E+00
cartesian_forces: # hartree/bohr
- [ 8.04591225E-04, 8.04591225E-04, -2.91271719E-28, ]
- [ -9.17159518E-06, 9.17159518E-06, 1.55344917E-28, ]
- [ 9.17159518E-06, -9.17159518E-06, -1.55344917E-28, ]
- [ -8.04591225E-04, -8.04591225E-04, 2.91271719E-28, ]
- [ 2.32394399E-03, -2.32394399E-03, 1.43694048E-28, ]
- [ -2.32394399E-03, 2.32394399E-03, -1.43694048E-28, ]
- [ -5.14288912E-04, -5.14288912E-04, 0.00000000E+00, ]
- [ 5.14288912E-04, 5.14288912E-04, 0.00000000E+00, ]
force_length_stats: {min: 1.29705943E-05, max: 3.28655311E-03, mean: 1.29117547E-03, }
...
================================================================================
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - TIME STEP 3
================================================================================
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 1/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+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= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.40600543140 -2.394E+02 3.730E-03 9.108E-03 1.928E-02 1.928E-02
ETOT 2 -239.42395071629 -1.795E-02 1.842E-08 8.334E-03 3.596E-03 2.114E-02
ETOT 3 -239.42391256278 3.815E-05 3.380E-07 1.863E-03 1.370E-04 2.112E-02
ETOT 4 -239.42390757512 4.988E-06 7.957E-09 7.915E-04 1.334E-04 2.111E-02
ETOT 5 -239.42390596650 1.609E-06 2.942E-10 4.172E-04 4.734E-05 2.108E-02
ETOT 6 -239.42390493327 1.033E-06 6.739E-09 1.801E-04 5.522E-05 2.107E-02
ETOT 7 -239.42390442183 5.114E-07 1.715E-09 5.527E-05 4.191E-05 2.106E-02
ETOT 8 -239.42390421003 2.118E-07 6.697E-10 2.689E-06 4.597E-05 2.105E-02
ETOT 9 -239.42390420153 8.495E-09 4.856E-11 6.418E-08 6.698E-06 2.105E-02
ETOT 10 -239.42390420144 9.186E-11 1.736E-13 1.237E-09 3.084E-06 2.104E-02
ETOT 11 -239.42390420145 -8.043E-12 5.937E-15 1.061E-10 9.473E-08 2.104E-02
ETOT 12 -239.42390420145 -3.581E-12 1.716E-13 9.041E-12 4.349E-08 2.105E-02
At SCF step 12, forces are converged :
for the second time, max diff in force= 4.349E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.27304752E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.27304752E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.62143835E-05 sigma(2 1)= 2.04708921E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -3.581E-12, res2: 9.041E-12, residm: 1.716E-13, diffor: 4.349E-08, }
etotal : -2.39423904E+02
entropy : 0.00000000E+00
fermie : -1.34266381E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.27304752E-05, 2.04708921E-05, 0.00000000E+00, ]
- [ 2.04708921E-05, 4.27304752E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.62143835E-05, ]
pressure_GPa: -1.6836E+00
xred :
- [ -2.9312E-02, -2.9312E-02, -5.3854E-28, Na]
- [ 1.9833E-02, 4.8017E-01, 5.0000E-01, Na]
- [ 4.8017E-01, 1.9833E-02, 5.0000E-01, Na]
- [ 5.2931E-01, 5.2931E-01, 5.3723E-28, Na]
- [ 4.2449E-01, 7.5514E-02, 1.0375E-27, I]
- [ 7.5514E-02, 4.2449E-01, -1.0388E-27, I]
- [ -2.2305E-02, -2.2305E-02, 5.0000E-01, I]
- [ 5.2230E-01, 5.2230E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 1.72414778E-04, 1.72414778E-04, 1.94181146E-30, ]
- [ -2.70687726E-05, 2.70687726E-05, -7.76724584E-30, ]
- [ 2.70687726E-05, -2.70687726E-05, 7.76724584E-30, ]
- [ -1.72414778E-04, -1.72414778E-04, -1.94181146E-30, ]
- [ 2.10450271E-02, -2.10450271E-02, -0.00000000E+00, ]
- [ -2.10450271E-02, 2.10450271E-02, -0.00000000E+00, ]
- [ 4.03553881E-05, 4.03553881E-05, -1.55344917E-29, ]
- [ -4.03553881E-05, -4.03553881E-05, 1.55344917E-29, ]
force_length_stats: {min: 3.82810253E-05, max: 2.97621628E-02, mean: 7.52533656E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.808407 3.808407 7.616814 0.000000
2 1.60199 3.807508 3.807508 7.615017 -0.000000
3 1.60199 3.807508 3.807508 7.615017 -0.000000
4 1.60199 3.808407 3.808407 7.616814 -0.000000
5 2.30022 2.001374 2.001374 4.002749 0.000000
6 2.30022 2.001374 2.001374 4.002749 0.000000
7 2.30022 1.998470 1.998470 3.996939 -0.000000
8 2.30022 1.998470 1.998470 3.996939 -0.000000
---------------------------------------------------------------------
Sum: 23.231519 23.231519 46.463037 0.000000
Total magnetization (from the atomic spheres): 0.000000
Total magnetization (exact up - dn): 0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.527382551752551
Compensation charge over fine fft grid = 11.527444014187926
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05252 0.22866 0.00105 0.00000 0.00105 -0.00011 0.00000 -0.00011
0.22866 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00105 -0.00017 -1.63672 0.00000 0.00002 0.11278 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63669 0.00000 0.00000 0.11278 0.00000
0.00105 -0.00017 0.00002 0.00000 -1.63672 -0.00000 0.00000 0.11278
-0.00011 0.00002 0.11278 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594
Atom # 1 - Spin component 2
-2.05252 0.22866 0.00105 0.00000 0.00105 -0.00011 0.00000 -0.00011
0.22866 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00105 -0.00017 -1.63672 0.00000 0.00002 0.11278 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63669 0.00000 0.00000 0.11278 0.00000
0.00105 -0.00017 0.00002 0.00000 -1.63672 -0.00000 0.00000 0.11278
-0.00011 0.00002 0.11278 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594
Atom # 8 - Spin component 1
-1.04044 2.45577 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
2.45577 -7.38062 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
-0.00000 0.00000 -0.33059 0.00000 -0.00000 1.33650 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33059 0.00000 0.00000 1.33647 0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.33059 0.00001 0.00000 1.33650
0.00000 -0.00000 1.33650 0.00000 0.00001 -6.50947 0.00000 -0.00003
0.00000 0.00000 0.00000 1.33647 0.00000 0.00000 -6.50936 0.00000
0.00000 -0.00000 0.00001 0.00000 1.33650 -0.00003 0.00000 -6.50947
Atom # 8 - Spin component 2
-1.04044 2.45577 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
2.45577 -7.38062 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
-0.00000 0.00000 -0.33059 0.00000 -0.00000 1.33650 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33059 0.00000 0.00000 1.33647 0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.33059 0.00001 0.00000 1.33650
0.00000 -0.00000 1.33650 0.00000 0.00001 -6.50947 0.00000 -0.00003
0.00000 0.00000 0.00000 1.33647 0.00000 0.00000 -6.50936 0.00000
0.00000 -0.00000 0.00001 0.00000 1.33650 -0.00003 0.00000 -6.50947
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00913 0.03802 -0.00007 0.00000 -0.00007 -0.00336 0.00000 -0.00336
0.03802 0.14707 -0.00217 0.00000 -0.00217 0.04460 0.00000 0.04460
-0.00007 -0.00217 1.00642 0.00000 -0.00000 0.03156 0.00000 0.00020
0.00000 0.00000 0.00000 1.00637 0.00000 0.00000 0.03067 0.00000
-0.00007 -0.00217 -0.00000 0.00000 1.00642 0.00020 0.00000 0.03156
-0.00336 0.04460 0.03156 0.00000 0.00020 0.16339 0.00000 0.01992
0.00000 0.00000 0.00000 0.03067 0.00000 0.00000 0.15044 0.00000
-0.00336 0.04460 0.00020 0.00000 0.03156 0.01992 0.00000 0.16339
Atom # 1 - Spin component 2
1.00913 0.03802 -0.00007 0.00000 -0.00007 -0.00336 0.00000 -0.00336
0.03802 0.14707 -0.00217 0.00000 -0.00217 0.04460 0.00000 0.04460
-0.00007 -0.00217 1.00642 0.00000 -0.00000 0.03156 0.00000 0.00020
0.00000 0.00000 0.00000 1.00637 0.00000 0.00000 0.03067 0.00000
-0.00007 -0.00217 -0.00000 0.00000 1.00642 0.00020 0.00000 0.03156
-0.00336 0.04460 0.03156 0.00000 0.00020 0.16339 0.00000 0.01992
0.00000 0.00000 0.00000 0.03067 0.00000 0.00000 0.15044 0.00000
-0.00336 0.04460 0.00020 0.00000 0.03156 0.01992 0.00000 0.16339
Atom # 8 - Spin component 1
0.97689 0.00380 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000
0.00380 0.00007 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000
0.00001 -0.00001 0.89231 0.00000 0.00098 0.00400 0.00000 -0.00005
0.00000 0.00000 0.00000 0.88985 0.00000 0.00000 0.00404 0.00000
0.00001 -0.00001 0.00098 0.00000 0.89231 -0.00005 0.00000 0.00400
-0.00000 0.00000 0.00400 0.00000 -0.00005 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00404 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00005 0.00000 0.00400 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97689 0.00380 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000
0.00380 0.00007 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000
0.00001 -0.00001 0.89231 0.00000 0.00098 0.00400 0.00000 -0.00005
0.00000 0.00000 0.00000 0.88985 0.00000 0.00000 0.00404 0.00000
0.00001 -0.00001 0.00098 0.00000 0.89231 -0.00005 0.00000 0.00400
-0.00000 0.00000 0.00400 0.00000 -0.00005 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00404 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00005 0.00000 0.00400 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 89.919E-16; max= 17.158E-14
reduced coordinates (array xred) for 8 atoms
-0.029311860528 -0.029311860528 -0.000000000000
0.019833441151 0.480166558852 0.500000000000
0.480166558852 0.019833441151 0.500000000000
0.529311860531 0.529311860531 0.000000000000
0.424485501826 0.075514498177 0.000000000000
0.075514498177 0.424485501826 -0.000000000000
-0.022304969492 -0.022304969492 0.500000000000
0.522304969495 0.522304969495 0.500000000000
rms dE/dt= 1.1169E-01; max dE/dt= 2.7359E-01; dE/dt below (all hartree)
1 -0.002241392120 -0.002241392120 -0.000000000000
2 0.000351894044 -0.000351894044 0.000000000000
3 -0.000351894044 0.000351894044 -0.000000000000
4 0.002241392120 0.002241392120 0.000000000000
5 -0.273585352408 0.273585352408 0.000000000000
6 0.273585352408 -0.273585352408 0.000000000000
7 -0.000524620045 -0.000524620045 0.000000000000
8 0.000524620045 0.000524620045 -0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.20164519092878 -0.20164519092879 -0.00000000000000
2 0.13644026532542 3.30321159053022 3.43965185583500
3 3.30321159053022 0.13644026532542 3.43965185583500
4 3.64129704678442 3.64129704678442 0.00000000000000
5 2.92016468826447 0.51948716759117 0.00000000000000
6 0.51948716759117 2.92016468826447 -0.00000000000000
7 -0.15344265941608 -0.15344265941608 3.43965185583500
8 3.59309451527171 3.59309451527171 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00017241477842 0.00017241477842 0.00000000000000
2 -0.00002706877259 0.00002706877259 -0.00000000000000
3 0.00002706877259 -0.00002706877259 0.00000000000000
4 -0.00017241477842 -0.00017241477842 -0.00000000000000
5 0.02104502710827 -0.02104502710827 -0.00000000000000
6 -0.02104502710827 0.02104502710827 -0.00000000000000
7 0.00004035538812 0.00004035538812 -0.00000000000000
8 -0.00004035538812 -0.00004035538812 0.00000000000000
frms,max,avg= 8.5919076E-03 2.1045027E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00886592363142 0.00886592363142 0.00000000000000
2 -0.00139193213482 0.00139193213482 -0.00000000000000
3 0.00139193213482 -0.00139193213482 0.00000000000000
4 -0.00886592363142 -0.00886592363142 -0.00000000000000
5 1.08217871384370 -1.08217871384370 -0.00000000000000
6 -1.08217871384370 1.08217871384370 -0.00000000000000
7 0.00207515731781 0.00207515731781 -0.00000000000000
8 -0.00207515731781 -0.00207515731781 0.00000000000000
frms,max,avg= 4.4181361E-01 1.0821787E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.13427 Average Vxc (hartree)= -0.25502
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03485 -2.03484 -2.03364 -2.03364 -1.00254 -1.00250 -1.00244 -1.00244
-1.00231 -1.00231 -1.00124 -1.00122 -1.00121 -1.00118 -1.00114 -1.00114
-0.55380 -0.54898 -0.54620 -0.53434 -0.22374 -0.21398 -0.20933 -0.20301
-0.19620 -0.18234 -0.18004 -0.17765 -0.17227 -0.16826 -0.16624 -0.13427
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03485 -2.03484 -2.03364 -2.03364 -1.00254 -1.00250 -1.00244 -1.00244
-1.00231 -1.00231 -1.00124 -1.00122 -1.00121 -1.00118 -1.00114 -1.00114
-0.55380 -0.54898 -0.54620 -0.53434 -0.22374 -0.21398 -0.20933 -0.20301
-0.19620 -0.18234 -0.18004 -0.17765 -0.17227 -0.16826 -0.16624 -0.13427
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98929446859342E+01
hartree : 8.50870878808764E+01
xc : -2.77962490646168E+01
Ewald energy : -1.12379195638240E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82783956320410E+02
spherical_terms : -6.32409801823445E+01
total_energy : -2.39423904959895E+02
total_energy_eV : -6.51505578312386E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 3, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91424732720300E+01
Ewald energy : -1.12379195638240E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.37959427978883E+01
spherical_terms : -5.90273617219774E+00
total_energy_dc : -2.39423904201451E+02
total_energy_dc_eV : -6.51505576248554E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.27304752E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.27304752E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.62143835E-05 sigma(2 1)= 2.04708921E-05
-Cartesian components of stress tensor (GPa) [Pressure= -1.6836E+00 GPa]
- sigma(1 1)= 1.25717377E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.25717377E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.53651431E+00 sigma(2 1)= 6.02274337E-01
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 2/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+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= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.40237873692 -2.394E+02 3.720E-03 9.354E-03 1.869E-02 1.869E-02
ETOT 2 -239.42052213841 -1.814E-02 1.890E-08 8.647E-03 3.478E-03 2.062E-02
ETOT 3 -239.42048243163 3.971E-05 1.502E-07 1.932E-03 1.276E-04 2.059E-02
ETOT 4 -239.42047687223 5.559E-06 9.133E-09 8.044E-04 1.261E-04 2.058E-02
ETOT 5 -239.42047508589 1.786E-06 4.733E-10 4.018E-04 4.947E-05 2.056E-02
ETOT 6 -239.42047399896 1.087E-06 4.194E-09 1.549E-04 5.472E-05 2.055E-02
ETOT 7 -239.42047350455 4.944E-07 1.373E-09 3.623E-05 4.423E-05 2.054E-02
ETOT 8 -239.42047336444 1.401E-07 2.852E-10 1.577E-06 3.367E-05 2.053E-02
ETOT 9 -239.42047335878 5.662E-09 2.735E-11 5.183E-08 5.636E-06 2.053E-02
ETOT 10 -239.42047335862 1.646E-10 2.257E-13 4.371E-10 1.897E-06 2.053E-02
ETOT 11 -239.42047335862 -3.183E-12 8.104E-15 3.356E-11 1.297E-07 2.053E-02
ETOT 12 -239.42047335862 2.672E-12 4.464E-14 2.457E-12 1.872E-08 2.053E-02
At SCF step 12, forces are converged :
for the second time, max diff in force= 1.872E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.36004924E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.36004924E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.65180694E-05 sigma(2 1)= 1.94511959E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: 2.672E-12, res2: 2.457E-12, residm: 4.464E-14, diffor: 1.872E-08, }
etotal : -2.39420473E+02
entropy : 0.00000000E+00
fermie : -1.34743680E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.36004924E-05, 1.94511959E-05, 0.00000000E+00, ]
- [ 1.94511959E-05, 4.36004924E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.65180694E-05, ]
pressure_GPa: -1.7037E+00
xred :
- [ -2.9312E-02, -2.9312E-02, -5.3854E-28, Na]
- [ 1.9833E-02, 4.8017E-01, 5.0000E-01, Na]
- [ 4.8017E-01, 1.9833E-02, 5.0000E-01, Na]
- [ 5.2931E-01, 5.2931E-01, 5.3723E-28, Na]
- [ 4.2449E-01, 7.5514E-02, 1.0375E-27, I]
- [ 7.5514E-02, 4.2449E-01, -1.0388E-27, I]
- [ -2.2305E-02, -2.2305E-02, 5.0000E-01, I]
- [ 5.2230E-01, 5.2230E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 1.82937405E-04, 1.82937405E-04, 1.94181146E-30, ]
- [ -2.81770913E-05, 2.81770913E-05, -0.00000000E+00, ]
- [ 2.81770913E-05, -2.81770913E-05, -0.00000000E+00, ]
- [ -1.82937405E-04, -1.82937405E-04, -1.94181146E-30, ]
- [ 2.05266103E-02, -2.05266103E-02, -0.00000000E+00, ]
- [ -2.05266103E-02, 2.05266103E-02, -0.00000000E+00, ]
- [ 3.41529547E-05, 3.41529547E-05, -0.00000000E+00, ]
- [ -3.41529547E-05, -3.41529547E-05, -0.00000000E+00, ]
force_length_stats: {min: 3.98484246E-05, max: 2.90290106E-02, mean: 7.34396779E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.808369 3.808382 7.616752 -0.000013
2 1.60199 3.807484 3.807482 7.614966 0.000002
3 1.60199 3.807484 3.807482 7.614966 0.000002
4 1.60199 3.808369 3.808382 7.616752 -0.000013
5 2.30022 1.997434 2.003508 4.000942 -0.006074
6 2.30022 1.997434 2.003508 4.000942 -0.006074
7 2.30022 1.997892 1.998245 3.996136 -0.000353
8 2.30022 1.997892 1.998245 3.996136 -0.000353
---------------------------------------------------------------------
Sum: 23.222358 23.235234 46.457592 -0.012876
Total magnetization (from the atomic spheres): -0.012876
Total magnetization (exact up - dn): -0.025000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.527331981017760
Compensation charge over fine fft grid = 11.527392947861117
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05254 0.22867 0.00105 0.00000 0.00105 -0.00011 0.00000 -0.00011
0.22867 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00105 -0.00017 -1.63677 0.00000 0.00002 0.11279 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63673 0.00000 0.00000 0.11278 0.00000
0.00105 -0.00017 0.00002 0.00000 -1.63677 -0.00000 0.00000 0.11279
-0.00011 0.00002 0.11279 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594
Atom # 1 - Spin component 2
-2.05254 0.22867 0.00105 0.00000 0.00105 -0.00011 0.00000 -0.00011
0.22867 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00105 -0.00017 -1.63677 0.00000 0.00002 0.11279 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63673 0.00000 0.00000 0.11278 0.00000
0.00105 -0.00017 0.00002 0.00000 -1.63677 -0.00000 0.00000 0.11279
-0.00011 0.00002 0.11279 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594
Atom # 8 - Spin component 1
-1.04055 2.45607 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
2.45607 -7.38141 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
-0.00000 0.00000 -0.33061 0.00000 -0.00000 1.33661 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33061 0.00000 0.00000 1.33658 0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.33061 0.00001 0.00000 1.33661
0.00000 -0.00000 1.33661 0.00000 0.00001 -6.50999 0.00000 -0.00003
0.00000 0.00000 0.00000 1.33658 0.00000 0.00000 -6.50987 0.00000
0.00000 -0.00000 0.00001 0.00000 1.33661 -0.00003 0.00000 -6.50999
Atom # 8 - Spin component 2
-1.04054 2.45606 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
2.45606 -7.38140 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
-0.00000 0.00000 -0.33061 0.00000 -0.00000 1.33660 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33061 0.00000 0.00000 1.33657 0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.33061 0.00001 0.00000 1.33660
0.00000 -0.00000 1.33660 0.00000 0.00001 -6.50998 0.00000 -0.00003
0.00000 0.00000 0.00000 1.33657 0.00000 0.00000 -6.50985 0.00000
0.00000 -0.00000 0.00001 0.00000 1.33660 -0.00003 0.00000 -6.50998
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00913 0.03802 -0.00007 0.00000 -0.00007 -0.00336 0.00000 -0.00336
0.03802 0.14654 -0.00218 0.00000 -0.00218 0.04481 0.00000 0.04481
-0.00007 -0.00218 1.00642 0.00000 0.00000 0.03161 0.00000 0.00023
0.00000 0.00000 0.00000 1.00636 0.00000 0.00000 0.03055 0.00000
-0.00007 -0.00218 0.00000 0.00000 1.00642 0.00023 0.00000 0.03161
-0.00336 0.04481 0.03161 0.00000 0.00023 0.16240 0.00000 0.02001
0.00000 0.00000 0.00000 0.03055 0.00000 0.00000 0.15058 0.00000
-0.00336 0.04481 0.00023 0.00000 0.03161 0.02001 0.00000 0.16240
Atom # 1 - Spin component 2
1.00913 0.03802 -0.00007 0.00000 -0.00007 -0.00336 0.00000 -0.00336
0.03802 0.14658 -0.00218 0.00000 -0.00218 0.04454 0.00000 0.04454
-0.00007 -0.00218 1.00642 0.00000 0.00000 0.03160 0.00000 0.00023
0.00000 0.00000 0.00000 1.00636 0.00000 0.00000 0.03054 0.00000
-0.00007 -0.00218 0.00000 0.00000 1.00642 0.00023 0.00000 0.03160
-0.00336 0.04454 0.03160 0.00000 0.00023 0.16271 0.00000 0.01990
0.00000 0.00000 0.00000 0.03054 0.00000 0.00000 0.15060 0.00000
-0.00336 0.04454 0.00023 0.00000 0.03160 0.01990 0.00000 0.16271
Atom # 8 - Spin component 1
0.97688 0.00380 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000
0.00380 0.00007 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
-0.00001 -0.00000 0.89213 0.00000 0.00098 0.00399 0.00000 -0.00005
0.00000 0.00000 0.00000 0.88901 0.00000 0.00000 0.00404 0.00000
-0.00001 -0.00000 0.00098 0.00000 0.89213 -0.00005 0.00000 0.00399
-0.00000 0.00000 0.00399 0.00000 -0.00005 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00404 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00005 0.00000 0.00399 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97689 0.00380 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000
0.00380 0.00007 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000
0.00001 -0.00001 0.89225 0.00000 0.00096 0.00399 0.00000 -0.00005
0.00000 0.00000 0.00000 0.88951 0.00000 0.00000 0.00404 0.00000
0.00001 -0.00001 0.00096 0.00000 0.89225 -0.00005 0.00000 0.00399
-0.00000 0.00000 0.00399 0.00000 -0.00005 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00404 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00005 0.00000 0.00399 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.870E-16; max= 44.636E-15
reduced coordinates (array xred) for 8 atoms
-0.029311860528 -0.029311860528 -0.000000000000
0.019833441151 0.480166558852 0.500000000000
0.480166558852 0.019833441151 0.500000000000
0.529311860531 0.529311860531 0.000000000000
0.424485501826 0.075514498177 0.000000000000
0.075514498177 0.424485501826 -0.000000000000
-0.022304969492 -0.022304969492 0.500000000000
0.522304969495 0.522304969495 0.500000000000
rms dE/dt= 1.0894E-01; max dE/dt= 2.6685E-01; dE/dt below (all hartree)
1 -0.002378186263 -0.002378186263 -0.000000000000
2 0.000366302187 -0.000366302187 0.000000000000
3 -0.000366302187 0.000366302187 0.000000000000
4 0.002378186263 0.002378186263 0.000000000000
5 -0.266845933369 0.266845933369 0.000000000000
6 0.266845933369 -0.266845933369 0.000000000000
7 -0.000443988411 -0.000443988411 0.000000000000
8 0.000443988411 0.000443988411 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.20164519092878 -0.20164519092879 -0.00000000000000
2 0.13644026532542 3.30321159053022 3.43965185583500
3 3.30321159053022 0.13644026532542 3.43965185583500
4 3.64129704678442 3.64129704678442 0.00000000000000
5 2.92016468826447 0.51948716759117 0.00000000000000
6 0.51948716759117 2.92016468826447 -0.00000000000000
7 -0.15344265941608 -0.15344265941608 3.43965185583500
8 3.59309451527171 3.59309451527171 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00018293740488 0.00018293740488 0.00000000000000
2 -0.00002817709127 0.00002817709127 -0.00000000000000
3 0.00002817709127 -0.00002817709127 -0.00000000000000
4 -0.00018293740488 -0.00018293740488 -0.00000000000000
5 0.02052661025917 -0.02052661025917 -0.00000000000000
6 -0.02052661025917 0.02052661025917 -0.00000000000000
7 0.00003415295465 0.00003415295465 -0.00000000000000
8 -0.00003415295465 -0.00003415295465 -0.00000000000000
frms,max,avg= 8.3803058E-03 2.0526610E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00940701879388 0.00940701879388 0.00000000000000
2 -0.00144892416802 0.00144892416802 -0.00000000000000
3 0.00144892416802 -0.00144892416802 -0.00000000000000
4 -0.00940701879388 -0.00940701879388 -0.00000000000000
5 1.05552064986940 -1.05552064986940 -0.00000000000000
6 -1.05552064986940 1.05552064986940 -0.00000000000000
7 0.00175621539242 0.00175621539242 -0.00000000000000
8 -0.00175621539242 -0.00175621539242 -0.00000000000000
frms,max,avg= 4.3093262E-01 1.0555206E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.13474 Average Vxc (hartree)= -0.25490
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03492 -2.03492 -2.03320 -2.03320 -1.00264 -1.00260 -1.00253 -1.00252
-1.00237 -1.00237 -1.00079 -1.00077 -1.00077 -1.00073 -1.00072 -1.00072
-0.55426 -0.54865 -0.54587 -0.53494 -0.22413 -0.21401 -0.20901 -0.20319
-0.19583 -0.18211 -0.17987 -0.17790 -0.17206 -0.16850 -0.16619 -0.13474
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03493 -2.03492 -2.03320 -2.03320 -1.00264 -1.00260 -1.00253 -1.00253
-1.00237 -1.00237 -1.00079 -1.00077 -1.00077 -1.00073 -1.00072 -1.00072
-0.55449 -0.54868 -0.54590 -0.53519 -0.22448 -0.21409 -0.20903 -0.20330
-0.19585 -0.18216 -0.17992 -0.17800 -0.17209 -0.16859 -0.16625 -0.13527
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98857420027047E+01
hartree : 8.50875841613046E+01
xc : -2.77885049216860E+01
Ewald energy : -1.12379195638240E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82783275129889E+02
spherical_terms : -6.32392679274002E+01
total_energy : -2.39420473774300E+02
total_energy_eV : -6.51496241581555E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 3, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91365609291661E+01
Ewald energy : -1.12379195638240E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.37987108717454E+01
spherical_terms : -5.90244959837078E+00
total_energy_dc : -2.39420473358617E+02
total_energy_dc_eV : -6.51496240450423E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.36004924E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.36004924E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.65180694E-05 sigma(2 1)= 1.94511959E-05
-Cartesian components of stress tensor (GPa) [Pressure= -1.7037E+00 GPa]
- sigma(1 1)= 1.28277056E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.28277056E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.54544906E+00 sigma(2 1)= 5.72273843E-01
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 3/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+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= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.39873887019 -2.394E+02 3.701E-03 9.547E-03 1.810E-02 1.810E-02
ETOT 2 -239.41708268158 -1.834E-02 1.928E-08 8.936E-03 3.346E-03 2.009E-02
ETOT 3 -239.41704141247 4.127E-05 4.609E-08 2.000E-03 1.185E-04 2.007E-02
ETOT 4 -239.41703539607 6.016E-06 5.407E-09 8.167E-04 1.173E-04 2.005E-02
ETOT 5 -239.41703346884 1.927E-06 5.039E-10 3.937E-04 4.993E-05 2.004E-02
ETOT 6 -239.41703215630 1.313E-06 1.463E-09 9.849E-05 6.481E-05 2.002E-02
ETOT 7 -239.41703181184 3.445E-07 4.444E-10 1.501E-05 3.968E-05 2.001E-02
ETOT 8 -239.41703175423 5.762E-08 1.000E-10 5.685E-07 1.983E-05 2.001E-02
ETOT 9 -239.41703175220 2.026E-09 6.970E-12 2.006E-08 3.494E-06 2.001E-02
ETOT 10 -239.41703175214 6.443E-11 5.790E-13 7.840E-11 1.002E-06 2.001E-02
ETOT 11 -239.41703175213 9.379E-13 2.117E-15 7.945E-12 8.743E-08 2.001E-02
ETOT 12 -239.41703175214 -6.622E-12 3.586E-15 5.410E-13 1.781E-08 2.001E-02
At SCF step 12, forces are converged :
for the second time, max diff in force= 1.781E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.44713128E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.44713128E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.68316583E-05 sigma(2 1)= 1.84322905E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -6.622E-12, res2: 5.410E-13, residm: 3.586E-15, diffor: 1.781E-08, }
etotal : -2.39417032E+02
entropy : 0.00000000E+00
fermie : -1.35219968E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.44713128E-05, 1.84322905E-05, 0.00000000E+00, ]
- [ 1.84322905E-05, 4.44713128E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.68316583E-05, ]
pressure_GPa: -1.7238E+00
xred :
- [ -2.9312E-02, -2.9312E-02, -5.3854E-28, Na]
- [ 1.9833E-02, 4.8017E-01, 5.0000E-01, Na]
- [ 4.8017E-01, 1.9833E-02, 5.0000E-01, Na]
- [ 5.2931E-01, 5.2931E-01, 5.3723E-28, Na]
- [ 4.2449E-01, 7.5514E-02, 1.0375E-27, I]
- [ 7.5514E-02, 4.2449E-01, -1.0388E-27, I]
- [ -2.2305E-02, -2.2305E-02, 5.0000E-01, I]
- [ 5.2230E-01, 5.2230E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 1.92824646E-04, 1.92824646E-04, 9.70905730E-31, ]
- [ -2.94156878E-05, 2.94156878E-05, 3.88362292E-30, ]
- [ 2.94156878E-05, -2.94156878E-05, -3.88362292E-30, ]
- [ -1.92824646E-04, -1.92824646E-04, -9.70905730E-31, ]
- [ 2.00082361E-02, -2.00082361E-02, -0.00000000E+00, ]
- [ -2.00082361E-02, 2.00082361E-02, -0.00000000E+00, ]
- [ 2.81350454E-05, 2.81350454E-05, -0.00000000E+00, ]
- [ -2.81350454E-05, -2.81350454E-05, -0.00000000E+00, ]
force_length_stats: {min: 3.97889628E-05, max: 2.82959189E-02, mean: 7.16250079E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.808332 3.808357 7.616690 -0.000025
2 1.60199 3.807460 3.807456 7.614915 0.000004
3 1.60199 3.807460 3.807456 7.614915 0.000004
4 1.60199 3.808332 3.808357 7.616690 -0.000025
5 2.30022 1.993486 2.005641 3.999127 -0.012154
6 2.30022 1.993486 2.005641 3.999127 -0.012154
7 2.30022 1.997304 1.998025 3.995329 -0.000721
8 2.30022 1.997304 1.998025 3.995329 -0.000721
---------------------------------------------------------------------
Sum: 23.213166 23.238957 46.452123 -0.025792
Total magnetization (from the atomic spheres): -0.025792
Total magnetization (exact up - dn): -0.050000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.527276835399514
Compensation charge over fine fft grid = 11.527337792710199
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05257 0.22867 0.00105 0.00000 0.00105 -0.00011 0.00000 -0.00011
0.22867 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00105 -0.00017 -1.63681 0.00000 0.00002 0.11279 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63677 0.00000 0.00000 0.11279 0.00000
0.00105 -0.00017 0.00002 0.00000 -1.63681 -0.00000 0.00000 0.11279
-0.00011 0.00002 0.11279 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594
Atom # 1 - Spin component 2
-2.05257 0.22867 0.00105 0.00000 0.00105 -0.00011 0.00000 -0.00011
0.22867 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00105 -0.00017 -1.63682 0.00000 0.00002 0.11279 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63677 0.00000 0.00000 0.11279 0.00000
0.00105 -0.00017 0.00002 0.00000 -1.63682 -0.00000 0.00000 0.11279
-0.00011 0.00002 0.11279 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594
Atom # 8 - Spin component 1
-1.04066 2.45636 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
2.45636 -7.38218 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
-0.00000 0.00000 -0.33064 0.00000 -0.00000 1.33672 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33063 0.00000 0.00000 1.33669 0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.33064 0.00001 0.00000 1.33672
0.00000 -0.00000 1.33672 0.00000 0.00001 -6.51051 0.00000 -0.00003
0.00000 0.00000 0.00000 1.33669 0.00000 0.00000 -6.51038 0.00000
0.00000 -0.00000 0.00001 0.00000 1.33672 -0.00003 0.00000 -6.51051
Atom # 8 - Spin component 2
-1.04065 2.45635 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000
2.45635 -7.38216 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
0.00000 -0.00000 -0.33063 0.00000 -0.00000 1.33671 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33063 0.00000 0.00000 1.33668 0.00000
0.00000 -0.00000 -0.00000 0.00000 -0.33063 0.00001 0.00000 1.33671
-0.00000 0.00000 1.33671 0.00000 0.00001 -6.51049 0.00000 -0.00003
0.00000 0.00000 0.00000 1.33668 0.00000 0.00000 -6.51033 0.00000
-0.00000 0.00000 0.00001 0.00000 1.33671 -0.00003 0.00000 -6.51049
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00913 0.03802 -0.00007 0.00000 -0.00007 -0.00337 0.00000 -0.00337
0.03802 0.14603 -0.00219 0.00000 -0.00219 0.04501 0.00000 0.04501
-0.00007 -0.00219 1.00643 0.00000 0.00000 0.03166 0.00000 0.00025
0.00000 0.00000 0.00000 1.00635 0.00000 0.00000 0.03044 0.00000
-0.00007 -0.00219 0.00000 0.00000 1.00643 0.00025 0.00000 0.03166
-0.00337 0.04501 0.03166 0.00000 0.00025 0.16143 0.00000 0.02010
0.00000 0.00000 0.00000 0.03044 0.00000 0.00000 0.15072 0.00000
-0.00337 0.04501 0.00025 0.00000 0.03166 0.02010 0.00000 0.16143
Atom # 1 - Spin component 2
1.00913 0.03801 -0.00007 0.00000 -0.00007 -0.00337 0.00000 -0.00337
0.03801 0.14610 -0.00218 0.00000 -0.00218 0.04449 0.00000 0.04449
-0.00007 -0.00218 1.00643 0.00000 0.00000 0.03164 0.00000 0.00025
0.00000 0.00000 0.00000 1.00635 0.00000 0.00000 0.03042 0.00000
-0.00007 -0.00218 0.00000 0.00000 1.00643 0.00025 0.00000 0.03164
-0.00337 0.04449 0.03164 0.00000 0.00025 0.16204 0.00000 0.01988
0.00000 0.00000 0.00000 0.03042 0.00000 0.00000 0.15076 0.00000
-0.00337 0.04449 0.00025 0.00000 0.03164 0.01988 0.00000 0.16204
Atom # 8 - Spin component 1
0.97687 0.00380 -0.00002 0.00000 -0.00002 -0.00000 0.00000 -0.00000
0.00380 0.00007 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
-0.00002 -0.00000 0.89195 0.00000 0.00097 0.00398 0.00000 -0.00005
0.00000 0.00000 0.00000 0.88816 0.00000 0.00000 0.00404 0.00000
-0.00002 -0.00000 0.00097 0.00000 0.89195 -0.00005 0.00000 0.00398
-0.00000 0.00000 0.00398 0.00000 -0.00005 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00404 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00005 0.00000 0.00398 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97688 0.00381 0.00002 0.00000 0.00002 -0.00000 0.00000 -0.00000
0.00381 0.00007 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000
0.00002 -0.00001 0.89220 0.00000 0.00094 0.00399 0.00000 -0.00005
0.00000 0.00000 0.00000 0.88917 0.00000 0.00000 0.00405 0.00000
0.00002 -0.00001 0.00094 0.00000 0.89220 -0.00005 0.00000 0.00399
-0.00000 0.00000 0.00399 0.00000 -0.00005 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00405 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00005 0.00000 0.00399 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.261E-17; max= 35.861E-16
reduced coordinates (array xred) for 8 atoms
-0.029311860528 -0.029311860528 -0.000000000000
0.019833441151 0.480166558852 0.500000000000
0.480166558852 0.019833441151 0.500000000000
0.529311860531 0.529311860531 0.000000000000
0.424485501826 0.075514498177 0.000000000000
0.075514498177 0.424485501826 -0.000000000000
-0.022304969492 -0.022304969492 0.500000000000
0.522304969495 0.522304969495 0.500000000000
rms dE/dt= 1.0619E-01; max dE/dt= 2.6011E-01; dE/dt below (all hartree)
1 -0.002506720399 -0.002506720399 -0.000000000000
2 0.000382403941 -0.000382403941 -0.000000000000
3 -0.000382403941 0.000382403941 0.000000000000
4 0.002506720399 0.002506720399 0.000000000000
5 -0.260107069834 0.260107069834 0.000000000000
6 0.260107069834 -0.260107069834 0.000000000000
7 -0.000365755590 -0.000365755590 0.000000000000
8 0.000365755590 0.000365755590 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.20164519092878 -0.20164519092879 -0.00000000000000
2 0.13644026532542 3.30321159053022 3.43965185583500
3 3.30321159053022 0.13644026532542 3.43965185583500
4 3.64129704678442 3.64129704678442 0.00000000000000
5 2.92016468826447 0.51948716759117 0.00000000000000
6 0.51948716759117 2.92016468826447 -0.00000000000000
7 -0.15344265941608 -0.15344265941608 3.43965185583500
8 3.59309451527171 3.59309451527171 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00019282464607 0.00019282464607 0.00000000000000
2 -0.00002941568778 0.00002941568778 0.00000000000000
3 0.00002941568778 -0.00002941568778 -0.00000000000000
4 -0.00019282464607 -0.00019282464607 -0.00000000000000
5 0.02000823614106 -0.02000823614106 -0.00000000000000
6 -0.02000823614106 0.02000823614106 -0.00000000000000
7 0.00002813504542 0.00002813504542 -0.00000000000000
8 -0.00002813504542 -0.00002813504542 -0.00000000000000
frms,max,avg= 8.1687244E-03 2.0008236E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00991544113504 0.00991544113504 0.00000000000000
2 -0.00151261535603 0.00151261535603 0.00000000000000
3 0.00151261535603 -0.00151261535603 -0.00000000000000
4 -0.00991544113504 -0.00991544113504 -0.00000000000000
5 1.02886478321066 -1.02886478321066 -0.00000000000000
6 -1.02886478321066 1.02886478321066 -0.00000000000000
7 0.00144676208340 0.00144676208340 -0.00000000000000
8 -0.00144676208340 -0.00144676208340 -0.00000000000000
frms,max,avg= 4.2005266E-01 1.0288648E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.13522 Average Vxc (hartree)= -0.25478
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03500 -2.03499 -2.03276 -2.03276 -1.00273 -1.00269 -1.00261 -1.00261
-1.00243 -1.00242 -1.00035 -1.00033 -1.00032 -1.00030 -1.00030 -1.00029
-0.55476 -0.54831 -0.54553 -0.53555 -0.22453 -0.21405 -0.20869 -0.20339
-0.19547 -0.18188 -0.17970 -0.17818 -0.17182 -0.16872 -0.16612 -0.13522
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03500 -2.03500 -2.03276 -2.03276 -1.00274 -1.00270 -1.00262 -1.00261
-1.00243 -1.00242 -1.00035 -1.00033 -1.00032 -1.00030 -1.00030 -1.00029
-0.55523 -0.54836 -0.54558 -0.53605 -0.22524 -0.21422 -0.20873 -0.20360
-0.19550 -0.18198 -0.17979 -0.17839 -0.17190 -0.16891 -0.16624 -0.13627
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98785228366532E+01
hartree : 8.50880755854195E+01
xc : -2.77807622261364E+01
Ewald energy : -1.12379195638240E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82782564799937E+02
spherical_terms : -6.32375511914833E+01
total_energy : -2.39417031754819E+02
total_energy_eV : -6.51486875370218E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 3, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91306436228903E+01
Ewald energy : -1.12379195638240E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.38014730129101E+01
spherical_terms : -5.90216315700617E+00
total_energy_dc : -2.39417031752141E+02
total_energy_dc_eV : -6.51486875362932E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.44713128E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.44713128E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.68316583E-05 sigma(2 1)= 1.84322905E-05
-Cartesian components of stress tensor (GPa) [Pressure= -1.7238E+00 GPa]
- sigma(1 1)= 1.30839097E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.30839097E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.55467516E+00 sigma(2 1)= 5.42296617E-01
------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 5.020E-03 Hartree
Moving images of the cell...
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 1, }
comment : Linear combination of ground state results
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -2.39286886E+02
entropy : 0.00000000E+00
fermie : -1.53378567E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.75150989E-05, -2.03327729E-05, 0.00000000E+00, ]
- [ -2.03327729E-05, 7.75150989E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.81637639E-05, ]
pressure_GPa: -2.4831E+00
cartesian_forces: # hartree/bohr
- [ 6.06027542E-04, 6.06027542E-04, 2.13599260E-29, ]
- [ -6.87959632E-05, 6.87959632E-05, 3.80595046E-28, ]
- [ 6.87959632E-05, -6.87959632E-05, -3.80595046E-28, ]
- [ -6.06027542E-04, -6.06027542E-04, -2.13599260E-29, ]
- [ 3.07498525E-04, -3.07498525E-04, 0.00000000E+00, ]
- [ -3.07498525E-04, 3.07498525E-04, 0.00000000E+00, ]
- [ -2.11432435E-04, -2.11432435E-04, 9.16535009E-28, ]
- [ 2.11432435E-04, 2.11432435E-04, -9.16535009E-28, ]
force_length_stats: {min: 9.72921842E-05, max: 8.57052369E-04, mean: 4.22055938E-04, }
...
================================================================================
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - TIME STEP 4
================================================================================
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 1/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+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= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 4, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.40715333523 -2.394E+02 3.783E-03 9.165E-03 1.831E-02 1.831E-02
ETOT 2 -239.42515556277 -1.800E-02 1.818E-08 8.662E-03 3.337E-03 2.031E-02
ETOT 3 -239.42511595304 3.961E-05 7.496E-08 1.958E-03 1.252E-04 2.027E-02
ETOT 4 -239.42511023022 5.723E-06 1.115E-08 8.162E-04 1.187E-04 2.025E-02
ETOT 5 -239.42510864821 1.582E-06 3.870E-10 4.623E-04 3.923E-05 2.023E-02
ETOT 6 -239.42510776476 8.835E-07 1.428E-09 2.632E-04 3.689E-05 2.022E-02
ETOT 7 -239.42510714571 6.190E-07 9.833E-10 1.185E-04 3.572E-05 2.020E-02
ETOT 8 -239.42510674095 4.048E-07 4.129E-10 2.292E-05 4.025E-05 2.019E-02
ETOT 9 -239.42510664993 9.102E-08 2.651E-10 1.155E-06 2.430E-05 2.018E-02
ETOT 10 -239.42510664535 4.578E-09 1.739E-11 9.958E-10 7.395E-06 2.018E-02
ETOT 11 -239.42510664539 -3.479E-11 7.758E-15 3.922E-10 2.272E-07 2.018E-02
ETOT 12 -239.42510664538 1.819E-12 4.828E-15 1.069E-10 1.153E-07 2.018E-02
At SCF step 12, forces are converged :
for the second time, max diff in force= 1.153E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.43525257E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.43525257E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.60583525E-05 sigma(2 1)= 1.93404258E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: 1.819E-12, res2: 1.069E-10, residm: 4.828E-15, diffor: 1.153E-07, }
etotal : -2.39425107E+02
entropy : 0.00000000E+00
fermie : -1.35499302E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.43525257E-05, 1.93404258E-05, 0.00000000E+00, ]
- [ 1.93404258E-05, 4.43525257E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.60583525E-05, ]
pressure_GPa: -1.7139E+00
xred :
- [ -2.8875E-02, -2.8875E-02, -6.7218E-28, Na]
- [ 1.9822E-02, 4.8018E-01, 5.0000E-01, Na]
- [ 4.8018E-01, 1.9822E-02, 5.0000E-01, Na]
- [ 5.2888E-01, 5.2888E-01, 6.7087E-28, Na]
- [ 4.2561E-01, 7.4393E-02, 1.1377E-27, I]
- [ 7.4393E-02, 4.2561E-01, -1.1390E-27, I]
- [ -2.2567E-02, -2.2567E-02, 5.0000E-01, I]
- [ 5.2257E-01, 5.2257E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 2.67063865E-05, 2.67063865E-05, -0.00000000E+00, ]
- [ -3.99679632E-05, 3.99679632E-05, -0.00000000E+00, ]
- [ 3.99679632E-05, -3.99679632E-05, -0.00000000E+00, ]
- [ -2.67063865E-05, -2.67063865E-05, -0.00000000E+00, ]
- [ 2.01810477E-02, -2.01810477E-02, -0.00000000E+00, ]
- [ -2.01810477E-02, 2.01810477E-02, -0.00000000E+00, ]
- [ 1.21230948E-04, 1.21230948E-04, -0.00000000E+00, ]
- [ -1.21230948E-04, -1.21230948E-04, -0.00000000E+00, ]
force_length_stats: {min: 3.77685341E-05, max: 2.85403114E-02, mean: 7.20151239E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.808252 3.808252 7.616504 0.000000
2 1.60199 3.807512 3.807512 7.615024 0.000000
3 1.60199 3.807512 3.807512 7.615024 -0.000000
4 1.60199 3.808252 3.808252 7.616504 0.000000
5 2.30022 2.001593 2.001593 4.003187 0.000000
6 2.30022 2.001593 2.001593 4.003187 0.000000
7 2.30022 1.998706 1.998706 3.997412 -0.000000
8 2.30022 1.998706 1.998706 3.997412 -0.000000
---------------------------------------------------------------------
Sum: 23.232127 23.232127 46.464253 0.000000
Total magnetization (from the atomic spheres): 0.000000
Total magnetization (exact up - dn): -0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.527889321354806
Compensation charge over fine fft grid = 11.527931108334883
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05250 0.22866 0.00104 0.00000 0.00104 -0.00011 0.00000 -0.00011
0.22866 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00104 -0.00017 -1.63670 0.00000 0.00002 0.11278 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63667 0.00000 0.00000 0.11278 0.00000
0.00104 -0.00017 0.00002 0.00000 -1.63670 -0.00000 0.00000 0.11278
-0.00011 0.00002 0.11278 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594
Atom # 1 - Spin component 2
-2.05250 0.22866 0.00104 0.00000 0.00104 -0.00011 0.00000 -0.00011
0.22866 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00104 -0.00017 -1.63670 0.00000 0.00002 0.11278 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63667 0.00000 0.00000 0.11278 0.00000
0.00104 -0.00017 0.00002 0.00000 -1.63670 -0.00000 0.00000 0.11278
-0.00011 0.00002 0.11278 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594
Atom # 8 - Spin component 1
-1.04044 2.45579 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
2.45579 -7.38066 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001
-0.00000 0.00000 -0.33059 0.00000 -0.00000 1.33650 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33059 0.00000 0.00000 1.33648 0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.33059 0.00001 0.00000 1.33650
0.00000 -0.00001 1.33650 0.00000 0.00001 -6.50949 0.00000 -0.00003
0.00000 0.00000 0.00000 1.33648 0.00000 0.00000 -6.50938 0.00000
0.00000 -0.00001 0.00001 0.00000 1.33650 -0.00003 0.00000 -6.50949
Atom # 8 - Spin component 2
-1.04044 2.45579 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
2.45579 -7.38066 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001
-0.00000 0.00000 -0.33059 0.00000 -0.00000 1.33650 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33059 0.00000 0.00000 1.33648 0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.33059 0.00001 0.00000 1.33650
0.00000 -0.00001 1.33650 0.00000 0.00001 -6.50949 0.00000 -0.00003
0.00000 0.00000 0.00000 1.33648 0.00000 0.00000 -6.50938 0.00000
0.00000 -0.00001 0.00001 0.00000 1.33650 -0.00003 0.00000 -6.50949
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00913 0.03802 -0.00006 0.00000 -0.00006 -0.00333 0.00000 -0.00333
0.03802 0.14679 -0.00215 0.00000 -0.00215 0.04435 0.00000 0.04435
-0.00006 -0.00215 1.00642 0.00000 -0.00000 0.03153 0.00000 0.00019
0.00000 0.00000 0.00000 1.00637 0.00000 0.00000 0.03066 0.00000
-0.00006 -0.00215 -0.00000 0.00000 1.00642 0.00019 0.00000 0.03153
-0.00333 0.04435 0.03153 0.00000 0.00019 0.16307 0.00000 0.01955
0.00000 0.00000 0.00000 0.03066 0.00000 0.00000 0.15039 0.00000
-0.00333 0.04435 0.00019 0.00000 0.03153 0.01955 0.00000 0.16307
Atom # 1 - Spin component 2
1.00913 0.03802 -0.00006 0.00000 -0.00006 -0.00333 0.00000 -0.00333
0.03802 0.14679 -0.00215 0.00000 -0.00215 0.04435 0.00000 0.04435
-0.00006 -0.00215 1.00642 0.00000 -0.00000 0.03153 0.00000 0.00019
0.00000 0.00000 0.00000 1.00637 0.00000 0.00000 0.03066 0.00000
-0.00006 -0.00215 -0.00000 0.00000 1.00642 0.00019 0.00000 0.03153
-0.00333 0.04435 0.03153 0.00000 0.00019 0.16307 0.00000 0.01955
0.00000 0.00000 0.00000 0.03066 0.00000 0.00000 0.15039 0.00000
-0.00333 0.04435 0.00019 0.00000 0.03153 0.01955 0.00000 0.16307
Atom # 8 - Spin component 1
0.97688 0.00380 0.00009 0.00000 0.00009 -0.00000 0.00000 -0.00000
0.00380 0.00007 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000
0.00009 -0.00002 0.89233 0.00000 0.00102 0.00400 0.00000 -0.00005
0.00000 0.00000 0.00000 0.88986 0.00000 0.00000 0.00404 0.00000
0.00009 -0.00002 0.00102 0.00000 0.89233 -0.00005 0.00000 0.00400
-0.00000 0.00000 0.00400 0.00000 -0.00005 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00404 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00005 0.00000 0.00400 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97688 0.00380 0.00009 0.00000 0.00009 -0.00000 0.00000 -0.00000
0.00380 0.00007 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000
0.00009 -0.00002 0.89233 0.00000 0.00102 0.00400 0.00000 -0.00005
0.00000 0.00000 0.00000 0.88986 0.00000 0.00000 0.00404 0.00000
0.00009 -0.00002 0.00102 0.00000 0.89233 -0.00005 0.00000 0.00400
-0.00000 0.00000 0.00400 0.00000 -0.00005 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00404 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00005 0.00000 0.00400 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 44.219E-17; max= 48.280E-16
reduced coordinates (array xred) for 8 atoms
-0.028875279392 -0.028875279392 -0.000000000000
0.019822461964 0.480177538039 0.500000000000
0.480177538039 0.019822461964 0.500000000000
0.528875279395 0.528875279395 0.000000000000
0.425606540320 0.074393459683 0.000000000000
0.074393459683 0.425606540320 -0.000000000000
-0.022566914549 -0.022566914549 0.500000000000
0.522566914552 0.522566914552 0.500000000000
rms dE/dt= 1.0711E-01; max dE/dt= 2.6235E-01; dE/dt below (all hartree)
1 -0.000347183025 -0.000347183025 0.000000000000
2 0.000519583521 -0.000519583521 0.000000000000
3 -0.000519583521 0.000519583521 0.000000000000
4 0.000347183025 0.000347183025 0.000000000000
5 -0.262353620047 0.262353620047 0.000000000000
6 0.262353620047 -0.262353620047 0.000000000000
7 -0.001576002328 -0.001576002328 0.000000000000
8 0.001576002328 0.001576002328 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.19864181669939 -0.19864181669939 -0.00000000000000
2 0.13636473616324 3.30328711969240 3.43965185583500
3 3.30328711969240 0.13636473616324 3.43965185583500
4 3.63829367255502 3.63829367255502 0.00000000000000
5 2.92787665253378 0.51177520332186 0.00000000000000
6 0.51177520332186 2.92787665253378 -0.00000000000000
7 -0.15524465901591 -0.15524465901591 3.43965185583500
8 3.59489651487154 3.59489651487154 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00002670638655 0.00002670638655 -0.00000000000000
2 -0.00003996796316 0.00003996796316 -0.00000000000000
3 0.00003996796316 -0.00003996796316 -0.00000000000000
4 -0.00002670638655 -0.00002670638655 -0.00000000000000
5 0.02018104769593 -0.02018104769593 -0.00000000000000
6 -0.02018104769593 0.02018104769593 -0.00000000000000
7 0.00012123094829 0.00012123094829 -0.00000000000000
8 -0.00012123094829 -0.00012123094829 -0.00000000000000
frms,max,avg= 8.2390502E-03 2.0181048E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00137329749671 0.00137329749671 -0.00000000000000
2 -0.00205523512724 0.00205523512724 -0.00000000000000
3 0.00205523512724 -0.00205523512724 -0.00000000000000
4 -0.00137329749671 -0.00137329749671 -0.00000000000000
5 1.03775110990539 -1.03775110990539 -0.00000000000000
6 -1.03775110990539 1.03775110990539 -0.00000000000000
7 0.00623394548406 0.00623394548406 -0.00000000000000
8 -0.00623394548406 -0.00623394548406 -0.00000000000000
frms,max,avg= 4.2366896E-01 1.0377511E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.13550 Average Vxc (hartree)= -0.25504
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03480 -2.03480 -2.03364 -2.03364 -1.00249 -1.00245 -1.00240 -1.00239
-1.00227 -1.00226 -1.00124 -1.00121 -1.00121 -1.00118 -1.00114 -1.00114
-0.55350 -0.54894 -0.54616 -0.53479 -0.22326 -0.21382 -0.20939 -0.20270
-0.19620 -0.18227 -0.17996 -0.17792 -0.17242 -0.16860 -0.16620 -0.13550
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03480 -2.03480 -2.03364 -2.03364 -1.00249 -1.00245 -1.00240 -1.00239
-1.00227 -1.00226 -1.00124 -1.00121 -1.00121 -1.00118 -1.00114 -1.00114
-0.55350 -0.54894 -0.54616 -0.53479 -0.22326 -0.21382 -0.20939 -0.20270
-0.19620 -0.18227 -0.17996 -0.17792 -0.17242 -0.16860 -0.16620 -0.13550
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98906674934451E+01
hartree : 8.50679047487000E+01
xc : -2.77952496080460E+01
Ewald energy : -1.12398263351156E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82746228558650E+02
spherical_terms : -6.32403741107768E+01
total_energy : -2.39425099707578E+02
total_energy_eV : -6.51508829386168E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 4, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91435402977591E+01
Ewald energy : -1.12398263351156E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.37770594211606E+01
spherical_terms : -5.90268725421419E+00
total_energy_dc : -2.39425106645384E+02
total_energy_dc_eV : -6.51508848264899E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.43525257E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.43525257E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.60583525E-05 sigma(2 1)= 1.93404258E-05
-Cartesian components of stress tensor (GPa) [Pressure= -1.7139E+00 GPa]
- sigma(1 1)= 1.30489614E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.30489614E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.53192372E+00 sigma(2 1)= 5.69014875E-01
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 2/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+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= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 4, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.40347696928 -2.394E+02 3.775E-03 9.390E-03 1.773E-02 1.773E-02
ETOT 2 -239.42169777017 -1.822E-02 1.867E-08 8.995E-03 3.214E-03 1.980E-02
ETOT 3 -239.42165613611 4.163E-05 1.963E-08 2.031E-03 1.151E-04 1.976E-02
ETOT 4 -239.42164999399 6.142E-06 9.751E-09 8.348E-04 1.089E-04 1.973E-02
ETOT 5 -239.42164827598 1.718E-06 4.536E-10 4.611E-04 4.068E-05 1.972E-02
ETOT 6 -239.42164717780 1.098E-06 4.135E-10 2.171E-04 4.292E-05 1.970E-02
ETOT 7 -239.42164656507 6.127E-07 3.598E-10 7.530E-05 3.755E-05 1.969E-02
ETOT 8 -239.42164627207 2.930E-07 3.394E-10 6.789E-06 3.744E-05 1.968E-02
ETOT 9 -239.42164624395 2.812E-08 7.307E-11 1.199E-07 1.428E-05 1.967E-02
ETOT 10 -239.42164624348 4.669E-10 8.579E-13 5.897E-10 2.075E-06 1.967E-02
ETOT 11 -239.42164624348 -5.400E-13 1.690E-14 6.086E-11 7.746E-08 1.967E-02
ETOT 12 -239.42164624349 -1.137E-12 1.187E-14 9.584E-12 5.930E-08 1.967E-02
At SCF step 12, forces are converged :
for the second time, max diff in force= 5.930E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.52078109E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.52078109E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.63642900E-05 sigma(2 1)= 1.83348452E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -1.137E-12, res2: 9.584E-12, residm: 1.187E-14, diffor: 5.930E-08, }
etotal : -2.39421646E+02
entropy : 0.00000000E+00
fermie : -1.35977330E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.52078109E-05, 1.83348452E-05, 0.00000000E+00, ]
- [ 1.83348452E-05, 4.52078109E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.63642900E-05, ]
pressure_GPa: -1.7337E+00
xred :
- [ -2.8875E-02, -2.8875E-02, -6.7218E-28, Na]
- [ 1.9822E-02, 4.8018E-01, 5.0000E-01, Na]
- [ 4.8018E-01, 1.9822E-02, 5.0000E-01, Na]
- [ 5.2888E-01, 5.2888E-01, 6.7087E-28, Na]
- [ 4.2561E-01, 7.4393E-02, 1.1377E-27, I]
- [ 7.4393E-02, 4.2561E-01, -1.1390E-27, I]
- [ -2.2567E-02, -2.2567E-02, 5.0000E-01, I]
- [ 5.2257E-01, 5.2257E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 3.64970927E-05, 3.64970927E-05, -0.00000000E+00, ]
- [ -4.11126929E-05, 4.11126929E-05, -7.76724584E-30, ]
- [ 4.11126929E-05, -4.11126929E-05, 7.76724584E-30, ]
- [ -3.64970927E-05, -3.64970927E-05, -0.00000000E+00, ]
- [ 1.96745013E-02, -1.96745013E-02, -0.00000000E+00, ]
- [ -1.96745013E-02, 1.96745013E-02, -0.00000000E+00, ]
- [ 1.15206061E-04, 1.15206061E-04, -0.00000000E+00, ]
- [ -1.15206061E-04, -1.15206061E-04, -0.00000000E+00, ]
force_length_stats: {min: 5.16146835E-05, max: 2.78239466E-02, mean: 7.02415734E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.808215 3.808227 7.616442 -0.000012
2 1.60199 3.807488 3.807486 7.614973 0.000002
3 1.60199 3.807488 3.807486 7.614973 0.000002
4 1.60199 3.808215 3.808227 7.616442 -0.000012
5 2.30022 1.997650 2.003725 4.001375 -0.006075
6 2.30022 1.997650 2.003725 4.001375 -0.006075
7 2.30022 1.998120 1.998486 3.996605 -0.000366
8 2.30022 1.998120 1.998486 3.996605 -0.000366
---------------------------------------------------------------------
Sum: 23.222944 23.235847 46.458791 -0.012903
Total magnetization (from the atomic spheres): -0.012903
Total magnetization (exact up - dn): -0.025000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.527828013842376
Compensation charge over fine fft grid = 11.527870909144214
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05253 0.22866 0.00104 0.00000 0.00104 -0.00011 0.00000 -0.00011
0.22866 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00104 -0.00017 -1.63675 0.00000 0.00002 0.11279 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63671 0.00000 0.00000 0.11278 0.00000
0.00104 -0.00017 0.00002 0.00000 -1.63675 -0.00000 0.00000 0.11279
-0.00011 0.00002 0.11279 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594
Atom # 1 - Spin component 2
-2.05253 0.22866 0.00104 0.00000 0.00104 -0.00011 0.00000 -0.00011
0.22866 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00104 -0.00017 -1.63675 0.00000 0.00002 0.11279 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63671 0.00000 0.00000 0.11278 0.00000
0.00104 -0.00017 0.00002 0.00000 -1.63675 -0.00000 0.00000 0.11279
-0.00011 0.00002 0.11279 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594
Atom # 8 - Spin component 1
-1.04055 2.45608 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
2.45608 -7.38144 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001
-0.00000 0.00000 -0.33061 0.00000 -0.00000 1.33661 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33061 0.00000 0.00000 1.33658 0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.33061 0.00001 0.00000 1.33661
0.00000 -0.00001 1.33661 0.00000 0.00001 -6.51001 0.00000 -0.00003
0.00000 0.00000 0.00000 1.33658 0.00000 0.00000 -6.50989 0.00000
0.00000 -0.00001 0.00001 0.00000 1.33661 -0.00003 0.00000 -6.51001
Atom # 8 - Spin component 2
-1.04055 2.45607 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
2.45607 -7.38143 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001
-0.00000 0.00000 -0.33061 0.00000 -0.00000 1.33661 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33061 0.00000 0.00000 1.33658 0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.33061 0.00001 0.00000 1.33661
0.00000 -0.00001 1.33661 0.00000 0.00001 -6.51000 0.00000 -0.00003
0.00000 0.00000 0.00000 1.33658 0.00000 0.00000 -6.50986 0.00000
0.00000 -0.00001 0.00001 0.00000 1.33661 -0.00003 0.00000 -6.51000
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00913 0.03802 -0.00006 0.00000 -0.00006 -0.00333 0.00000 -0.00333
0.03802 0.14627 -0.00216 0.00000 -0.00216 0.04455 0.00000 0.04455
-0.00006 -0.00216 1.00642 0.00000 0.00000 0.03158 0.00000 0.00022
0.00000 0.00000 0.00000 1.00636 0.00000 0.00000 0.03054 0.00000
-0.00006 -0.00216 0.00000 0.00000 1.00642 0.00022 0.00000 0.03158
-0.00333 0.04455 0.03158 0.00000 0.00022 0.16209 0.00000 0.01964
0.00000 0.00000 0.00000 0.03054 0.00000 0.00000 0.15053 0.00000
-0.00333 0.04455 0.00022 0.00000 0.03158 0.01964 0.00000 0.16209
Atom # 1 - Spin component 2
1.00913 0.03802 -0.00006 0.00000 -0.00006 -0.00333 0.00000 -0.00333
0.03802 0.14630 -0.00216 0.00000 -0.00216 0.04429 0.00000 0.04429
-0.00006 -0.00216 1.00642 0.00000 0.00000 0.03157 0.00000 0.00022
0.00000 0.00000 0.00000 1.00636 0.00000 0.00000 0.03053 0.00000
-0.00006 -0.00216 0.00000 0.00000 1.00642 0.00022 0.00000 0.03157
-0.00333 0.04429 0.03157 0.00000 0.00022 0.16239 0.00000 0.01953
0.00000 0.00000 0.00000 0.03053 0.00000 0.00000 0.15055 0.00000
-0.00333 0.04429 0.00022 0.00000 0.03157 0.01953 0.00000 0.16239
Atom # 8 - Spin component 1
0.97687 0.00380 0.00007 0.00000 0.00007 -0.00000 0.00000 -0.00000
0.00380 0.00007 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000
0.00007 -0.00002 0.89215 0.00000 0.00102 0.00399 0.00000 -0.00005
0.00000 0.00000 0.00000 0.88900 0.00000 0.00000 0.00404 0.00000
0.00007 -0.00002 0.00102 0.00000 0.89215 -0.00005 0.00000 0.00399
-0.00000 0.00000 0.00399 0.00000 -0.00005 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00404 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00005 0.00000 0.00399 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97688 0.00380 0.00009 0.00000 0.00009 -0.00000 0.00000 -0.00000
0.00380 0.00007 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000
0.00009 -0.00002 0.89228 0.00000 0.00100 0.00399 0.00000 -0.00005
0.00000 0.00000 0.00000 0.88952 0.00000 0.00000 0.00405 0.00000
0.00009 -0.00002 0.00100 0.00000 0.89228 -0.00005 0.00000 0.00399
-0.00000 0.00000 0.00399 0.00000 -0.00005 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00405 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00005 0.00000 0.00399 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 62.199E-17; max= 11.870E-15
reduced coordinates (array xred) for 8 atoms
-0.028875279392 -0.028875279392 -0.000000000000
0.019822461964 0.480177538039 0.500000000000
0.480177538039 0.019822461964 0.500000000000
0.528875279395 0.528875279395 0.000000000000
0.425606540320 0.074393459683 0.000000000000
0.074393459683 0.425606540320 -0.000000000000
-0.022566914549 -0.022566914549 0.500000000000
0.522566914552 0.522566914552 0.500000000000
rms dE/dt= 1.0442E-01; max dE/dt= 2.5577E-01; dE/dt below (all hartree)
1 -0.000474462205 -0.000474462205 0.000000000000
2 0.000534465008 -0.000534465008 0.000000000000
3 -0.000534465008 0.000534465008 -0.000000000000
4 0.000474462205 0.000474462205 0.000000000000
5 -0.255768516806 0.255768516806 0.000000000000
6 0.255768516806 -0.255768516806 0.000000000000
7 -0.001497678793 -0.001497678793 0.000000000000
8 0.001497678793 0.001497678793 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.19864181669939 -0.19864181669939 -0.00000000000000
2 0.13636473616324 3.30328711969240 3.43965185583500
3 3.30328711969240 0.13636473616324 3.43965185583500
4 3.63829367255502 3.63829367255502 0.00000000000000
5 2.92787665253378 0.51177520332186 0.00000000000000
6 0.51177520332186 2.92787665253378 -0.00000000000000
7 -0.15524465901591 -0.15524465901591 3.43965185583500
8 3.59489651487154 3.59489651487154 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00003649709270 0.00003649709270 -0.00000000000000
2 -0.00004111269292 0.00004111269292 -0.00000000000000
3 0.00004111269292 -0.00004111269292 0.00000000000000
4 -0.00003649709270 -0.00003649709270 -0.00000000000000
5 0.01967450129279 -0.01967450129279 -0.00000000000000
6 -0.01967450129279 0.01967450129279 -0.00000000000000
7 0.00011520606098 0.00011520606098 -0.00000000000000
8 -0.00011520606098 -0.00011520606098 -0.00000000000000
frms,max,avg= 8.0322506E-03 1.9674501E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00187675580710 0.00187675580710 -0.00000000000000
2 -0.00211409949352 0.00211409949352 -0.00000000000000
3 0.00211409949352 -0.00211409949352 0.00000000000000
4 -0.00187675580710 -0.00187675580710 -0.00000000000000
5 1.01170344875328 -1.01170344875328 -0.00000000000000
6 -1.01170344875328 1.01170344875328 -0.00000000000000
7 0.00592413334766 0.00592413334766 -0.00000000000000
8 -0.00592413334766 -0.00592413334766 -0.00000000000000
frms,max,avg= 4.1303490E-01 1.0117034E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.13598 Average Vxc (hartree)= -0.25492
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03488 -2.03487 -2.03320 -2.03320 -1.00259 -1.00255 -1.00248 -1.00248
-1.00232 -1.00232 -1.00079 -1.00077 -1.00077 -1.00073 -1.00072 -1.00072
-0.55395 -0.54862 -0.54584 -0.53539 -0.22365 -0.21385 -0.20906 -0.20289
-0.19583 -0.18205 -0.17979 -0.17819 -0.17219 -0.16883 -0.16614 -0.13598
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03488 -2.03487 -2.03320 -2.03320 -1.00259 -1.00255 -1.00248 -1.00248
-1.00232 -1.00232 -1.00079 -1.00077 -1.00077 -1.00073 -1.00072 -1.00072
-0.55418 -0.54865 -0.54587 -0.53564 -0.22400 -0.21394 -0.20909 -0.20299
-0.19585 -0.18211 -0.17984 -0.17829 -0.17222 -0.16893 -0.16620 -0.13650
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98834725444710E+01
hartree : 8.50683834044318E+01
xc : -2.77875011343387E+01
Ewald energy : -1.12398263351156E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82745507046374E+02
spherical_terms : -6.32386728666857E+01
total_energy : -2.39421644770746E+02
total_energy_eV : -6.51499428024935E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 4, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91376123106126E+01
Ewald energy : -1.12398263351156E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.37798129257122E+01
spherical_terms : -5.90240133491064E+00
total_energy_dc : -2.39421646243486E+02
total_energy_dc_eV : -6.51499432032462E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.52078109E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.52078109E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.63642900E-05 sigma(2 1)= 1.83348452E-05
-Cartesian components of stress tensor (GPa) [Pressure= -1.7337E+00 GPa]
- sigma(1 1)= 1.33005949E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.33005949E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.54092471E+00 sigma(2 1)= 5.39429680E-01
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 3/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+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= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 4, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.39979139137 -2.394E+02 3.756E-03 9.596E-03 1.713E-02 1.713E-02
ETOT 2 -239.41822907846 -1.844E-02 1.906E-08 9.303E-03 3.074E-03 1.928E-02
ETOT 3 -239.41818544281 4.364E-05 2.611E-08 2.095E-03 1.042E-04 1.925E-02
ETOT 4 -239.41817897508 6.468E-06 2.193E-09 8.570E-04 9.604E-05 1.922E-02
ETOT 5 -239.41817713494 1.840E-06 5.586E-10 4.626E-04 4.409E-05 1.921E-02
ETOT 6 -239.41817590328 1.232E-06 6.652E-10 1.915E-04 4.480E-05 1.919E-02
ETOT 7 -239.41817534120 5.621E-07 3.117E-10 6.263E-05 3.409E-05 1.918E-02
ETOT 8 -239.41817508178 2.594E-07 4.584E-10 3.178E-06 3.492E-05 1.917E-02
ETOT 9 -239.41817506862 1.316E-08 2.403E-11 7.538E-08 9.164E-06 1.917E-02
ETOT 10 -239.41817506831 3.157E-10 5.655E-13 6.969E-10 1.523E-06 1.917E-02
ETOT 11 -239.41817506831 -2.245E-12 7.933E-14 1.413E-10 4.778E-08 1.917E-02
ETOT 12 -239.41817506831 -2.274E-13 1.399E-14 1.816E-11 7.343E-08 1.917E-02
At SCF step 12, forces are converged :
for the second time, max diff in force= 7.343E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.60633894E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.60633894E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.66799012E-05 sigma(2 1)= 1.73303544E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -2.274E-13, res2: 1.816E-11, residm: 1.399E-14, diffor: 7.343E-08, }
etotal : -2.39418175E+02
entropy : 0.00000000E+00
fermie : -1.36454118E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.60633894E-05, 1.73303544E-05, 0.00000000E+00, ]
- [ 1.73303544E-05, 4.60633894E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.66799012E-05, ]
pressure_GPa: -1.7536E+00
xred :
- [ -2.8875E-02, -2.8875E-02, -6.7218E-28, Na]
- [ 1.9822E-02, 4.8018E-01, 5.0000E-01, Na]
- [ 4.8018E-01, 1.9822E-02, 5.0000E-01, Na]
- [ 5.2888E-01, 5.2888E-01, 6.7087E-28, Na]
- [ 4.2561E-01, 7.4393E-02, 1.1377E-27, I]
- [ 7.4393E-02, 4.2561E-01, -1.1390E-27, I]
- [ -2.2567E-02, -2.2567E-02, 5.0000E-01, I]
- [ 5.2257E-01, 5.2257E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 4.56709148E-05, 4.56709148E-05, -2.19022679E-31, ]
- [ -4.23990718E-05, 4.23990718E-05, -7.73595688E-30, ]
- [ 4.23990718E-05, -4.23990718E-05, 7.79853479E-30, ]
- [ -4.56709148E-05, -4.56709148E-05, 3.12889542E-32, ]
- [ 1.91681529E-02, -1.91681529E-02, 3.12889542E-32, ]
- [ -1.91681529E-02, 1.91681529E-02, 3.12889542E-32, ]
- [ 1.09340597E-04, 1.09340597E-04, 3.12889542E-32, ]
- [ -1.09340597E-04, -1.09340597E-04, 3.12889542E-32, ]
force_length_stats: {min: 5.99613424E-05, max: 2.71078618E-02, mean: 6.84676063E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.808178 3.808202 7.616380 -0.000024
2 1.60199 3.807463 3.807459 7.614922 0.000004
3 1.60199 3.807463 3.807459 7.614922 0.000004
4 1.60199 3.808178 3.808202 7.616380 -0.000024
5 2.30022 1.993701 2.005855 3.999556 -0.012154
6 2.30022 1.993701 2.005855 3.999556 -0.012154
7 2.30022 1.997523 1.998272 3.995795 -0.000749
8 2.30022 1.997523 1.998272 3.995795 -0.000749
---------------------------------------------------------------------
Sum: 23.213730 23.239576 46.453307 -0.025846
Total magnetization (from the atomic spheres): -0.025846
Total magnetization (exact up - dn): -0.050000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.527762737718513
Compensation charge over fine fft grid = 11.527805933420204
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05255 0.22867 0.00104 0.00000 0.00104 -0.00011 0.00000 -0.00011
0.22867 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00104 -0.00017 -1.63679 0.00000 0.00002 0.11279 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63674 0.00000 0.00000 0.11279 0.00000
0.00104 -0.00017 0.00002 0.00000 -1.63679 -0.00000 0.00000 0.11279
-0.00011 0.00002 0.11279 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594
Atom # 1 - Spin component 2
-2.05256 0.22867 0.00104 0.00000 0.00104 -0.00011 0.00000 -0.00011
0.22867 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00104 -0.00017 -1.63679 0.00000 0.00002 0.11279 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63674 0.00000 0.00000 0.11279 0.00000
0.00104 -0.00017 0.00002 0.00000 -1.63679 -0.00000 0.00000 0.11279
-0.00011 0.00002 0.11279 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594
Atom # 8 - Spin component 1
-1.04066 2.45637 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
2.45637 -7.38221 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001
-0.00000 0.00000 -0.33064 0.00000 -0.00000 1.33672 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33063 0.00000 0.00000 1.33669 0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.33064 0.00001 0.00000 1.33672
0.00000 -0.00001 1.33672 0.00000 0.00001 -6.51053 0.00000 -0.00003
0.00000 0.00000 0.00000 1.33669 0.00000 0.00000 -6.51039 0.00000
0.00000 -0.00001 0.00001 0.00000 1.33672 -0.00003 0.00000 -6.51053
Atom # 8 - Spin component 2
-1.04065 2.45636 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2.45636 -7.38219 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001
0.00000 0.00000 -0.33064 0.00000 -0.00000 1.33671 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33063 0.00000 0.00000 1.33668 0.00000
0.00000 0.00000 -0.00000 0.00000 -0.33064 0.00001 0.00000 1.33671
0.00000 -0.00001 1.33671 0.00000 0.00001 -6.51050 0.00000 -0.00003
0.00000 0.00000 0.00000 1.33668 0.00000 0.00000 -6.51034 0.00000
0.00000 -0.00001 0.00001 0.00000 1.33671 -0.00003 0.00000 -6.51050
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00913 0.03802 -0.00006 0.00000 -0.00006 -0.00334 0.00000 -0.00334
0.03802 0.14577 -0.00217 0.00000 -0.00217 0.04474 0.00000 0.04474
-0.00006 -0.00217 1.00643 0.00000 0.00000 0.03164 0.00000 0.00024
0.00000 0.00000 0.00000 1.00635 0.00000 0.00000 0.03043 0.00000
-0.00006 -0.00217 0.00000 0.00000 1.00643 0.00024 0.00000 0.03164
-0.00334 0.04474 0.03164 0.00000 0.00024 0.16112 0.00000 0.01973
0.00000 0.00000 0.00000 0.03043 0.00000 0.00000 0.15067 0.00000
-0.00334 0.04474 0.00024 0.00000 0.03164 0.01973 0.00000 0.16112
Atom # 1 - Spin component 2
1.00913 0.03801 -0.00006 0.00000 -0.00006 -0.00334 0.00000 -0.00334
0.03801 0.14582 -0.00216 0.00000 -0.00216 0.04423 0.00000 0.04423
-0.00006 -0.00216 1.00643 0.00000 0.00000 0.03162 0.00000 0.00024
0.00000 0.00000 0.00000 1.00635 0.00000 0.00000 0.03042 0.00000
-0.00006 -0.00216 0.00000 0.00000 1.00643 0.00024 0.00000 0.03162
-0.00334 0.04423 0.03162 0.00000 0.00024 0.16172 0.00000 0.01951
0.00000 0.00000 0.00000 0.03042 0.00000 0.00000 0.15071 0.00000
-0.00334 0.04423 0.00024 0.00000 0.03162 0.01951 0.00000 0.16172
Atom # 8 - Spin component 1
0.97686 0.00380 0.00006 0.00000 0.00006 -0.00000 0.00000 -0.00000
0.00380 0.00007 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000
0.00006 -0.00001 0.89197 0.00000 0.00102 0.00398 0.00000 -0.00005
0.00000 0.00000 0.00000 0.88813 0.00000 0.00000 0.00404 0.00000
0.00006 -0.00001 0.00102 0.00000 0.89197 -0.00005 0.00000 0.00398
-0.00000 0.00000 0.00398 0.00000 -0.00005 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00404 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00005 0.00000 0.00398 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97688 0.00381 0.00010 0.00000 0.00010 -0.00000 0.00000 -0.00000
0.00381 0.00007 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000
0.00010 -0.00002 0.89223 0.00000 0.00098 0.00399 0.00000 -0.00005
0.00000 0.00000 0.00000 0.88918 0.00000 0.00000 0.00405 0.00000
0.00010 -0.00002 0.00098 0.00000 0.89223 -0.00005 0.00000 0.00399
-0.00000 0.00000 0.00399 0.00000 -0.00005 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00405 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00005 0.00000 0.00399 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.761E-16; max= 13.994E-15
reduced coordinates (array xred) for 8 atoms
-0.028875279392 -0.028875279392 -0.000000000000
0.019822461964 0.480177538039 0.500000000000
0.480177538039 0.019822461964 0.500000000000
0.528875279395 0.528875279395 0.000000000000
0.425606540320 0.074393459683 0.000000000000
0.074393459683 0.425606540320 -0.000000000000
-0.022566914549 -0.022566914549 0.500000000000
0.522566914552 0.522566914552 0.500000000000
rms dE/dt= 1.0173E-01; max dE/dt= 2.4919E-01; dE/dt below (all hartree)
1 -0.000593721892 -0.000593721892 0.000000000000
2 0.000551187934 -0.000551187934 0.000000000000
3 -0.000551187934 0.000551187934 -0.000000000000
4 0.000593721892 0.000593721892 0.000000000000
5 -0.249185987658 0.249185987658 0.000000000000
6 0.249185987658 -0.249185987658 0.000000000000
7 -0.001421427755 -0.001421427755 0.000000000000
8 0.001421427755 0.001421427755 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.19864181669939 -0.19864181669939 -0.00000000000000
2 0.13636473616324 3.30328711969240 3.43965185583500
3 3.30328711969240 0.13636473616324 3.43965185583500
4 3.63829367255502 3.63829367255502 0.00000000000000
5 2.92787665253378 0.51177520332186 0.00000000000000
6 0.51177520332186 2.92787665253378 -0.00000000000000
7 -0.15524465901591 -0.15524465901591 3.43965185583500
8 3.59489651487154 3.59489651487154 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00004567091475 0.00004567091475 -0.00000000000000
2 -0.00004239907184 0.00004239907184 -0.00000000000000
3 0.00004239907184 -0.00004239907184 0.00000000000000
4 -0.00004567091475 -0.00004567091475 0.00000000000000
5 0.01916815289677 -0.01916815289677 0.00000000000000
6 -0.01916815289677 0.01916815289677 0.00000000000000
7 0.00010934059650 0.00010934059650 0.00000000000000
8 -0.00010934059650 -0.00010934059650 0.00000000000000
frms,max,avg= 7.8255343E-03 1.9168153E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00234849266435 0.00234849266435 -0.00000000000000
2 -0.00218024775137 0.00218024775137 -0.00000000000000
3 0.00218024775137 -0.00218024775137 0.00000000000000
4 -0.00234849266435 -0.00234849266435 0.00000000000000
5 0.98566596953617 -0.98566596953617 0.00000000000000
6 -0.98566596953617 0.98566596953617 0.00000000000000
7 0.00562251906270 0.00562251906270 0.00000000000000
8 -0.00562251906270 -0.00562251906270 0.00000000000000
frms,max,avg= 4.0240512E-01 9.8566597E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.13645 Average Vxc (hartree)= -0.25480
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03495 -2.03495 -2.03276 -2.03276 -1.00268 -1.00264 -1.00256 -1.00256
-1.00238 -1.00237 -1.00035 -1.00033 -1.00032 -1.00030 -1.00030 -1.00029
-0.55444 -0.54829 -0.54550 -0.53599 -0.22404 -0.21389 -0.20875 -0.20308
-0.19547 -0.18183 -0.17961 -0.17849 -0.17195 -0.16905 -0.16608 -0.13645
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03495 -2.03495 -2.03276 -2.03276 -1.00268 -1.00264 -1.00257 -1.00256
-1.00238 -1.00238 -1.00035 -1.00033 -1.00032 -1.00030 -1.00030 -1.00029
-0.55491 -0.54834 -0.54555 -0.53650 -0.22475 -0.21406 -0.20880 -0.20329
-0.19551 -0.18194 -0.17971 -0.17869 -0.17202 -0.16924 -0.16620 -0.13750
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 4, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98762634117813E+01
hartree : 8.50688556848054E+01
xc : -2.77797527084151E+01
Ewald energy : -1.12398263351156E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82744755309173E+02
spherical_terms : -6.32369649367527E+01
total_energy : -2.39418173530005E+02
total_energy_eV : -6.51489982298505E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 4, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91316805078898E+01
Ewald energy : -1.12398263351156E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.37825592172811E+01
spherical_terms : -5.90211567088645E+00
total_energy_dc : -2.39418175068308E+02
total_energy_dc_eV : -6.51489986484440E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.60633894E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.60633894E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.66799012E-05 sigma(2 1)= 1.73303544E-05
-Cartesian components of stress tensor (GPa) [Pressure= -1.7536E+00 GPa]
- sigma(1 1)= 1.35523148E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.35523148E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.55021031E+00 sigma(2 1)= 5.09876544E-01
------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 1.173E-03 Hartree
Moving images of the cell...
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 4, image: 1, }
comment : Linear combination of ground state results
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -2.39286906E+02
entropy : 0.00000000E+00
fermie : -1.54645240E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.85580636E-05, -2.09045893E-05, 0.00000000E+00, ]
- [ -2.09045893E-05, 7.85580636E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.81023747E-05, ]
pressure_GPa: -2.5029E+00
cartesian_forces: # hartree/bohr
- [ 4.30672315E-04, 4.30672315E-04, 4.38045358E-30, ]
- [ -8.29241707E-05, 8.29241707E-05, -4.66660529E-28, ]
- [ 8.29241707E-05, -8.29241707E-05, 4.65408971E-28, ]
- [ -4.30672315E-04, -4.30672315E-04, -6.25779083E-31, ]
- [ -8.47685722E-05, 8.47685722E-05, -6.25779083E-31, ]
- [ 8.47685722E-05, -8.47685722E-05, -6.25779083E-31, ]
- [ -1.22953001E-04, -1.22953001E-04, -6.25779083E-31, ]
- [ 1.22953001E-04, 1.22953001E-04, -6.25779083E-31, ]
force_length_stats: {min: 1.17272487E-04, max: 6.09062628E-04, mean: 2.55024445E-04, }
...
================================================================================
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - TIME STEP 5
================================================================================
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 1/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+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= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 5, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.40737989950 -2.394E+02 3.796E-03 9.184E-03 1.809E-02 1.809E-02
ETOT 2 -239.42541393972 -1.803E-02 1.810E-08 8.747E-03 3.259E-03 2.014E-02
ETOT 3 -239.42537393676 4.000E-05 4.371E-08 1.982E-03 1.217E-04 2.009E-02
ETOT 4 -239.42536809567 5.841E-06 8.066E-09 8.243E-04 1.145E-04 2.006E-02
ETOT 5 -239.42536651546 1.580E-06 3.699E-10 4.732E-04 3.740E-05 2.004E-02
ETOT 6 -239.42536568957 8.259E-07 7.181E-10 2.874E-04 3.265E-05 2.003E-02
ETOT 7 -239.42536518969 4.999E-07 3.680E-10 1.711E-04 2.521E-05 2.002E-02
ETOT 8 -239.42536482875 3.609E-07 1.539E-10 8.662E-05 2.418E-05 2.001E-02
ETOT 9 -239.42536451529 3.135E-07 4.452E-10 1.272E-05 3.616E-05 2.000E-02
ETOT 10 -239.42536446153 5.376E-08 1.945E-10 3.159E-10 2.375E-05 1.999E-02
ETOT 11 -239.42536446198 -4.450E-10 3.913E-13 1.480E-09 1.423E-06 1.999E-02
ETOT 12 -239.42536446198 -1.364E-12 3.650E-15 7.609E-10 6.282E-08 1.999E-02
ETOT 13 -239.42536446198 3.979E-12 3.522E-14 6.465E-11 1.123E-07 1.999E-02
At SCF step 13, forces are converged :
for the second time, max diff in force= 1.123E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.46913364E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.46913364E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.60149381E-05 sigma(2 1)= 1.91086545E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: 3.979E-12, res2: 6.465E-11, residm: 3.522E-14, diffor: 1.123E-07, }
etotal : -2.39425364E+02
entropy : 0.00000000E+00
fermie : -1.35767040E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.46913364E-05, 1.91086545E-05, 0.00000000E+00, ]
- [ 1.91086545E-05, 4.46913364E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.60149381E-05, ]
pressure_GPa: -1.7201E+00
xred :
- [ -2.8743E-02, -2.8743E-02, -7.0250E-28, Na]
- [ 1.9813E-02, 4.8019E-01, 5.0000E-01, Na]
- [ 4.8019E-01, 1.9813E-02, 5.0000E-01, Na]
- [ 5.2874E-01, 5.2874E-01, 7.0155E-28, Na]
- [ 4.2585E-01, 7.4146E-02, 1.1803E-27, I]
- [ 7.4146E-02, 4.2585E-01, -1.1818E-27, I]
- [ -2.2636E-02, -2.2636E-02, 5.0000E-01, I]
- [ 5.2264E-01, 5.2264E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 1.98059455E-05, 1.98059455E-05, -0.00000000E+00, ]
- [ -4.19673223E-05, 4.19673223E-05, -0.00000000E+00, ]
- [ 4.19673223E-05, -4.19673223E-05, -0.00000000E+00, ]
- [ -1.98059455E-05, -1.98059455E-05, -0.00000000E+00, ]
- [ 1.99933900E-02, -1.99933900E-02, -0.00000000E+00, ]
- [ -1.99933900E-02, 1.99933900E-02, -0.00000000E+00, ]
- [ 1.42092481E-04, 1.42092481E-04, 1.55344917E-29, ]
- [ -1.42092481E-04, -1.42092481E-04, -1.55344917E-29, ]
force_length_stats: {min: 2.80098368E-05, max: 2.82749233E-02, mean: 7.14080826E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.809329 3.809329 7.618658 -0.000000
2 1.60199 3.807513 3.807513 7.615025 0.000000
3 1.60199 3.807513 3.807513 7.615025 0.000000
4 1.60199 3.809329 3.809329 7.618658 -0.000000
5 2.30022 2.001804 2.001804 4.003609 0.000000
6 2.30022 2.001804 2.001804 4.003609 0.000000
7 2.30022 1.998246 1.998246 3.996493 0.000000
8 2.30022 1.998246 1.998246 3.996493 0.000000
---------------------------------------------------------------------
Sum: 23.233785 23.233785 46.467571 0.000000
Total magnetization (from the atomic spheres): 0.000000
Total magnetization (exact up - dn): -0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.528000858777396
Compensation charge over fine fft grid = 11.528038850156644
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05250 0.22866 0.00104 0.00000 0.00104 -0.00011 0.00000 -0.00011
0.22866 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00104 -0.00017 -1.63669 0.00000 0.00002 0.11278 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63666 0.00000 0.00000 0.11278 0.00000
0.00104 -0.00017 0.00002 0.00000 -1.63669 -0.00000 0.00000 0.11278
-0.00011 0.00002 0.11278 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594
Atom # 1 - Spin component 2
-2.05250 0.22866 0.00104 0.00000 0.00104 -0.00011 0.00000 -0.00011
0.22866 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00104 -0.00017 -1.63669 0.00000 0.00002 0.11278 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63666 0.00000 0.00000 0.11278 0.00000
0.00104 -0.00017 0.00002 0.00000 -1.63669 -0.00000 0.00000 0.11278
-0.00011 0.00002 0.11278 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594
Atom # 8 - Spin component 1
-1.04044 2.45579 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
2.45579 -7.38067 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001
-0.00000 0.00000 -0.33059 0.00000 -0.00000 1.33650 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33059 0.00000 0.00000 1.33648 0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.33059 0.00001 0.00000 1.33650
0.00000 -0.00001 1.33650 0.00000 0.00001 -6.50949 0.00000 -0.00003
0.00000 0.00000 0.00000 1.33648 0.00000 0.00000 -6.50939 0.00000
0.00000 -0.00001 0.00001 0.00000 1.33650 -0.00003 0.00000 -6.50949
Atom # 8 - Spin component 2
-1.04044 2.45579 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
2.45579 -7.38067 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001
-0.00000 0.00000 -0.33059 0.00000 -0.00000 1.33650 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33059 0.00000 0.00000 1.33648 0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.33059 0.00001 0.00000 1.33650
0.00000 -0.00001 1.33650 0.00000 0.00001 -6.50949 0.00000 -0.00003
0.00000 0.00000 0.00000 1.33648 0.00000 0.00000 -6.50939 0.00000
0.00000 -0.00001 0.00001 0.00000 1.33650 -0.00003 0.00000 -6.50949
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00913 0.03802 -0.00006 0.00000 -0.00006 -0.00332 0.00000 -0.00332
0.03802 0.14675 -0.00215 0.00000 -0.00215 0.04434 0.00000 0.04434
-0.00006 -0.00215 1.00642 0.00000 -0.00000 0.03153 0.00000 0.00019
0.00000 0.00000 0.00000 1.00637 0.00000 0.00000 0.03066 0.00000
-0.00006 -0.00215 -0.00000 0.00000 1.00642 0.00019 0.00000 0.03153
-0.00332 0.04434 0.03153 0.00000 0.00019 0.16307 0.00000 0.01948
0.00000 0.00000 0.00000 0.03066 0.00000 0.00000 0.15039 0.00000
-0.00332 0.04434 0.00019 0.00000 0.03153 0.01948 0.00000 0.16307
Atom # 1 - Spin component 2
1.00913 0.03802 -0.00006 0.00000 -0.00006 -0.00332 0.00000 -0.00332
0.03802 0.14675 -0.00215 0.00000 -0.00215 0.04434 0.00000 0.04434
-0.00006 -0.00215 1.00642 0.00000 -0.00000 0.03153 0.00000 0.00019
0.00000 0.00000 0.00000 1.00637 0.00000 0.00000 0.03066 0.00000
-0.00006 -0.00215 -0.00000 0.00000 1.00642 0.00019 0.00000 0.03153
-0.00332 0.04434 0.03153 0.00000 0.00019 0.16307 0.00000 0.01948
0.00000 0.00000 0.00000 0.03066 0.00000 0.00000 0.15039 0.00000
-0.00332 0.04434 0.00019 0.00000 0.03153 0.01948 0.00000 0.16307
Atom # 8 - Spin component 1
0.97688 0.00380 0.00011 0.00000 0.00011 -0.00000 0.00000 -0.00000
0.00380 0.00007 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000
0.00011 -0.00002 0.89234 0.00000 0.00103 0.00400 0.00000 -0.00005
0.00000 0.00000 0.00000 0.88986 0.00000 0.00000 0.00404 0.00000
0.00011 -0.00002 0.00103 0.00000 0.89234 -0.00005 0.00000 0.00400
-0.00000 0.00000 0.00400 0.00000 -0.00005 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00404 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00005 0.00000 0.00400 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97688 0.00380 0.00011 0.00000 0.00011 -0.00000 0.00000 -0.00000
0.00380 0.00007 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000
0.00011 -0.00002 0.89234 0.00000 0.00103 0.00400 0.00000 -0.00005
0.00000 0.00000 0.00000 0.88986 0.00000 0.00000 0.00404 0.00000
0.00011 -0.00002 0.00103 0.00000 0.89234 -0.00005 0.00000 0.00400
-0.00000 0.00000 0.00400 0.00000 -0.00005 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00404 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00005 0.00000 0.00400 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 15.530E-16; max= 35.223E-15
reduced coordinates (array xred) for 8 atoms
-0.028742930088 -0.028742930088 -0.000000000000
0.019813160694 0.480186839309 0.500000000000
0.480186839309 0.019813160694 0.500000000000
0.528742930091 0.528742930091 0.000000000000
0.425853644051 0.074146355952 0.000000000000
0.074146355952 0.425853644051 -0.000000000000
-0.022635908563 -0.022635908563 0.500000000000
0.522635908566 0.522635908566 0.500000000000
rms dE/dt= 1.0611E-01; max dE/dt= 2.5991E-01; dE/dt below (all hartree)
1 -0.000257477292 -0.000257477292 0.000000000000
2 0.000545575190 -0.000545575190 0.000000000000
3 -0.000545575190 0.000545575190 0.000000000000
4 0.000257477292 0.000257477292 0.000000000000
5 -0.259914070201 0.259914070201 0.000000000000
6 0.259914070201 -0.259914070201 0.000000000000
7 -0.001847202256 -0.001847202256 -0.000000000000
8 0.001847202256 0.001847202256 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.19773134563726 -0.19773134563726 -0.00000000000000
2 0.13630074990045 3.30335110595519 3.43965185583500
3 3.30335110595519 0.13630074990045 3.43965185583500
4 3.63738320149289 3.63738320149288 0.00000000000000
5 2.92957655414983 0.51007530170581 0.00000000000000
6 0.51007530170581 2.92957655414983 -0.00000000000000
7 -0.15571928979165 -0.15571928979165 3.43965185583500
8 3.59537114564728 3.59537114564728 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00001980594554 0.00001980594554 -0.00000000000000
2 -0.00004196732229 0.00004196732229 -0.00000000000000
3 0.00004196732229 -0.00004196732229 -0.00000000000000
4 -0.00001980594554 -0.00001980594554 -0.00000000000000
5 0.01999339001545 -0.01999339001545 -0.00000000000000
6 -0.01999339001545 0.01999339001545 -0.00000000000000
7 0.00014209248123 0.00014209248123 0.00000000000000
8 -0.00014209248123 -0.00014209248123 -0.00000000000000
frms,max,avg= 8.1624954E-03 1.9993390E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00101846258332 0.00101846258332 -0.00000000000000
2 -0.00215804629878 0.00215804629878 -0.00000000000000
3 0.00215804629878 -0.00215804629878 -0.00000000000000
4 -0.00101846258332 -0.00101846258332 -0.00000000000000
5 1.02810136480125 -1.02810136480125 -0.00000000000000
6 -1.02810136480125 1.02810136480125 -0.00000000000000
7 0.00730668854905 0.00730668854905 0.00000000000000
8 -0.00730668854905 -0.00730668854905 -0.00000000000000
frms,max,avg= 4.1973235E-01 1.0281014E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.13577 Average Vxc (hartree)= -0.25504
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03479 -2.03478 -2.03364 -2.03364 -1.00247 -1.00244 -1.00238 -1.00238
-1.00225 -1.00225 -1.00124 -1.00122 -1.00121 -1.00118 -1.00114 -1.00114
-0.55344 -0.54893 -0.54616 -0.53489 -0.22316 -0.21379 -0.20940 -0.20264
-0.19620 -0.18226 -0.17994 -0.17798 -0.17245 -0.16868 -0.16619 -0.13577
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03479 -2.03478 -2.03364 -2.03364 -1.00247 -1.00244 -1.00238 -1.00238
-1.00225 -1.00225 -1.00124 -1.00122 -1.00121 -1.00118 -1.00114 -1.00114
-0.55344 -0.54893 -0.54616 -0.53489 -0.22316 -0.21379 -0.20940 -0.20264
-0.19620 -0.18226 -0.17994 -0.17798 -0.17245 -0.16868 -0.16619 -0.13577
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98902317629893E+01
hartree : 8.50649240626650E+01
xc : -2.77950629276419E+01
Ewald energy : -1.12401246462057E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82740399424794E+02
spherical_terms : -6.32402594510436E+01
total_energy : -2.39425368760977E+02
total_energy_eV : -6.51509561517700E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 5, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91437465994451E+01
Ewald energy : -1.12401246462057E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.37741354110481E+01
spherical_terms : -5.90267966833091E+00
total_energy_dc : -2.39425364461976E+02
total_energy_dc_eV : -6.51509549819523E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.46913364E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.46913364E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.60149381E-05 sigma(2 1)= 1.91086545E-05
-Cartesian components of stress tensor (GPa) [Pressure= -1.7201E+00 GPa]
- sigma(1 1)= 1.31486429E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.31486429E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.53064642E+00 sigma(2 1)= 5.62195930E-01
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 2/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+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= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 5, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.40369179672 -2.394E+02 3.788E-03 9.413E-03 1.751E-02 1.751E-02
ETOT 2 -239.42194982981 -1.826E-02 1.860E-08 9.085E-03 3.133E-03 1.962E-02
ETOT 3 -239.42190769319 4.214E-05 1.718E-08 2.054E-03 1.111E-04 1.958E-02
ETOT 4 -239.42190146181 6.231E-06 8.497E-09 8.449E-04 1.032E-04 1.955E-02
ETOT 5 -239.42189975761 1.704E-06 4.346E-10 4.754E-04 4.027E-05 1.953E-02
ETOT 6 -239.42189877409 9.835E-07 2.586E-10 2.576E-04 3.563E-05 1.952E-02
ETOT 7 -239.42189832320 4.509E-07 1.325E-10 1.539E-04 2.196E-05 1.951E-02
ETOT 8 -239.42189786552 4.577E-07 2.536E-10 4.830E-05 3.223E-05 1.950E-02
ETOT 9 -239.42189767373 1.918E-07 2.313E-10 3.890E-06 2.992E-05 1.949E-02
ETOT 10 -239.42189765697 1.676E-08 5.725E-11 3.885E-10 1.229E-05 1.949E-02
ETOT 11 -239.42189765705 -8.799E-11 3.098E-14 5.847E-10 6.322E-07 1.949E-02
ETOT 12 -239.42189765705 5.258E-12 4.041E-15 3.091E-10 3.160E-08 1.949E-02
At SCF step 12, forces are converged :
for the second time, max diff in force= 3.160E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.55436778E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.55436778E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.63214328E-05 sigma(2 1)= 1.81059338E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: 5.258E-12, res2: 3.091E-10, residm: 4.041E-15, diffor: 3.160E-08, }
etotal : -2.39421898E+02
entropy : 0.00000000E+00
fermie : -1.36245257E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.55436778E-05, 1.81059338E-05, 0.00000000E+00, ]
- [ 1.81059338E-05, 4.55436778E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.63214328E-05, ]
pressure_GPa: -1.7398E+00
xred :
- [ -2.8743E-02, -2.8743E-02, -7.0250E-28, Na]
- [ 1.9813E-02, 4.8019E-01, 5.0000E-01, Na]
- [ 4.8019E-01, 1.9813E-02, 5.0000E-01, Na]
- [ 5.2874E-01, 5.2874E-01, 7.0155E-28, Na]
- [ 4.2585E-01, 7.4146E-02, 1.1803E-27, I]
- [ 7.4146E-02, 4.2585E-01, -1.1818E-27, I]
- [ -2.2636E-02, -2.2636E-02, 5.0000E-01, I]
- [ 5.2264E-01, 5.2264E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 2.94395538E-05, 2.94395538E-05, -0.00000000E+00, ]
- [ -4.31024947E-05, 4.31024947E-05, -0.00000000E+00, ]
- [ 4.31024947E-05, -4.31024947E-05, -0.00000000E+00, ]
- [ -2.94395538E-05, -2.94395538E-05, -0.00000000E+00, ]
- [ 1.94894147E-02, -1.94894147E-02, 3.88362292E-30, ]
- [ -1.94894147E-02, 1.94894147E-02, -3.88362292E-30, ]
- [ 1.35998422E-04, 1.35998422E-04, -0.00000000E+00, ]
- [ -1.35998422E-04, -1.35998422E-04, -0.00000000E+00, ]
force_length_stats: {min: 4.16338163E-05, max: 2.75621946E-02, mean: 6.96427885E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.809292 3.809304 7.618596 -0.000012
2 1.60199 3.807488 3.807486 7.614974 0.000002
3 1.60199 3.807488 3.807486 7.614974 0.000002
4 1.60199 3.809292 3.809304 7.618596 -0.000012
5 2.30022 1.997859 2.003936 4.001795 -0.006077
6 2.30022 1.997859 2.003936 4.001795 -0.006077
7 2.30022 1.997658 1.998027 3.995685 -0.000369
8 2.30022 1.997658 1.998027 3.995685 -0.000369
---------------------------------------------------------------------
Sum: 23.224595 23.237507 46.462103 -0.012912
Total magnetization (from the atomic spheres): -0.012912
Total magnetization (exact up - dn): -0.025000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.527939798044542
Compensation charge over fine fft grid = 11.527976274894467
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05253 0.22866 0.00104 0.00000 0.00104 -0.00011 0.00000 -0.00011
0.22866 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00104 -0.00017 -1.63674 0.00000 0.00002 0.11278 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63670 0.00000 0.00000 0.11278 0.00000
0.00104 -0.00017 0.00002 0.00000 -1.63674 -0.00000 0.00000 0.11278
-0.00011 0.00002 0.11278 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594
Atom # 1 - Spin component 2
-2.05253 0.22866 0.00104 0.00000 0.00104 -0.00011 0.00000 -0.00011
0.22866 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00104 -0.00017 -1.63674 0.00000 0.00002 0.11278 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63670 0.00000 0.00000 0.11278 0.00000
0.00104 -0.00017 0.00002 0.00000 -1.63674 -0.00000 0.00000 0.11278
-0.00011 0.00002 0.11278 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594
Atom # 8 - Spin component 1
-1.04055 2.45608 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
2.45608 -7.38145 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001
-0.00000 0.00000 -0.33061 0.00000 -0.00000 1.33661 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33061 0.00000 0.00000 1.33658 0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.33061 0.00001 0.00000 1.33661
0.00000 -0.00001 1.33661 0.00000 0.00001 -6.51002 0.00000 -0.00003
0.00000 0.00000 0.00000 1.33658 0.00000 0.00000 -6.50989 0.00000
0.00000 -0.00001 0.00001 0.00000 1.33661 -0.00003 0.00000 -6.51002
Atom # 8 - Spin component 2
-1.04055 2.45608 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
2.45608 -7.38144 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001
-0.00000 0.00000 -0.33061 0.00000 -0.00000 1.33661 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33061 0.00000 0.00000 1.33658 0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.33061 0.00001 0.00000 1.33661
0.00000 -0.00001 1.33661 0.00000 0.00001 -6.51000 0.00000 -0.00003
0.00000 0.00000 0.00000 1.33658 0.00000 0.00000 -6.50987 0.00000
0.00000 -0.00001 0.00001 0.00000 1.33661 -0.00003 0.00000 -6.51000
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00913 0.03802 -0.00006 0.00000 -0.00006 -0.00333 0.00000 -0.00333
0.03802 0.14624 -0.00216 0.00000 -0.00216 0.04454 0.00000 0.04454
-0.00006 -0.00216 1.00642 0.00000 0.00000 0.03158 0.00000 0.00021
0.00000 0.00000 0.00000 1.00636 0.00000 0.00000 0.03054 0.00000
-0.00006 -0.00216 0.00000 0.00000 1.00642 0.00021 0.00000 0.03158
-0.00333 0.04454 0.03158 0.00000 0.00021 0.16209 0.00000 0.01957
0.00000 0.00000 0.00000 0.03054 0.00000 0.00000 0.15053 0.00000
-0.00333 0.04454 0.00021 0.00000 0.03158 0.01957 0.00000 0.16209
Atom # 1 - Spin component 2
1.00913 0.03802 -0.00006 0.00000 -0.00006 -0.00333 0.00000 -0.00333
0.03802 0.14627 -0.00215 0.00000 -0.00215 0.04429 0.00000 0.04429
-0.00006 -0.00215 1.00642 0.00000 0.00000 0.03157 0.00000 0.00021
0.00000 0.00000 0.00000 1.00636 0.00000 0.00000 0.03054 0.00000
-0.00006 -0.00215 0.00000 0.00000 1.00642 0.00021 0.00000 0.03157
-0.00333 0.04429 0.03157 0.00000 0.00021 0.16239 0.00000 0.01946
0.00000 0.00000 0.00000 0.03054 0.00000 0.00000 0.15055 0.00000
-0.00333 0.04429 0.00021 0.00000 0.03157 0.01946 0.00000 0.16239
Atom # 8 - Spin component 1
0.97687 0.00380 0.00009 0.00000 0.00009 -0.00000 0.00000 -0.00000
0.00380 0.00007 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000
0.00009 -0.00002 0.89216 0.00000 0.00103 0.00399 0.00000 -0.00005
0.00000 0.00000 0.00000 0.88900 0.00000 0.00000 0.00404 0.00000
0.00009 -0.00002 0.00103 0.00000 0.89216 -0.00005 0.00000 0.00399
-0.00000 0.00000 0.00399 0.00000 -0.00005 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00404 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00005 0.00000 0.00399 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97688 0.00380 0.00011 0.00000 0.00011 -0.00000 0.00000 -0.00000
0.00380 0.00007 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000
0.00011 -0.00002 0.89229 0.00000 0.00101 0.00399 0.00000 -0.00005
0.00000 0.00000 0.00000 0.88952 0.00000 0.00000 0.00405 0.00000
0.00011 -0.00002 0.00101 0.00000 0.89229 -0.00005 0.00000 0.00399
-0.00000 0.00000 0.00399 0.00000 -0.00005 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00405 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00005 0.00000 0.00399 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.368E-17; max= 40.412E-16
reduced coordinates (array xred) for 8 atoms
-0.028742930088 -0.028742930088 -0.000000000000
0.019813160694 0.480186839309 0.500000000000
0.480186839309 0.019813160694 0.500000000000
0.528742930091 0.528742930091 0.000000000000
0.425853644051 0.074146355952 0.000000000000
0.074146355952 0.425853644051 -0.000000000000
-0.022635908563 -0.022635908563 0.500000000000
0.522635908566 0.522635908566 0.500000000000
rms dE/dt= 1.0344E-01; max dE/dt= 2.5336E-01; dE/dt below (all hartree)
1 -0.000382714200 -0.000382714200 0.000000000000
2 0.000560332431 -0.000560332431 0.000000000000
3 -0.000560332431 0.000560332431 0.000000000000
4 0.000382714200 0.000382714200 0.000000000000
5 -0.253362391373 0.253362391373 -0.000000000000
6 0.253362391373 -0.253362391373 0.000000000000
7 -0.001767979485 -0.001767979485 0.000000000000
8 0.001767979485 0.001767979485 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.19773134563726 -0.19773134563726 -0.00000000000000
2 0.13630074990045 3.30335110595519 3.43965185583500
3 3.30335110595519 0.13630074990045 3.43965185583500
4 3.63738320149289 3.63738320149288 0.00000000000000
5 2.92957655414983 0.51007530170581 0.00000000000000
6 0.51007530170581 2.92957655414983 -0.00000000000000
7 -0.15571928979165 -0.15571928979165 3.43965185583500
8 3.59537114564728 3.59537114564728 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00002943955383 0.00002943955383 -0.00000000000000
2 -0.00004310249472 0.00004310249472 -0.00000000000000
3 0.00004310249472 -0.00004310249472 -0.00000000000000
4 -0.00002943955383 -0.00002943955383 -0.00000000000000
5 0.01948941472097 -0.01948941472097 0.00000000000000
6 -0.01948941472097 0.01948941472097 -0.00000000000000
7 0.00013599842193 0.00013599842193 -0.00000000000000
8 -0.00013599842193 -0.00013599842193 -0.00000000000000
frms,max,avg= 7.9567425E-03 1.9489415E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00151384259715 0.00151384259715 -0.00000000000000
2 -0.00221641920743 0.00221641920743 -0.00000000000000
3 0.00221641920743 -0.00221641920743 -0.00000000000000
4 -0.00151384259715 -0.00151384259715 -0.00000000000000
5 1.00218591536097 -1.00218591536097 0.00000000000000
6 -1.00218591536097 1.00218591536097 -0.00000000000000
7 0.00699331944678 0.00699331944678 -0.00000000000000
8 -0.00699331944678 -0.00699331944678 -0.00000000000000
frms,max,avg= 4.0915212E-01 1.0021859E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.13625 Average Vxc (hartree)= -0.25492
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03486 -2.03486 -2.03320 -2.03320 -1.00257 -1.00253 -1.00247 -1.00246
-1.00231 -1.00230 -1.00079 -1.00077 -1.00077 -1.00073 -1.00072 -1.00072
-0.55389 -0.54862 -0.54583 -0.53549 -0.22355 -0.21382 -0.20908 -0.20282
-0.19584 -0.18204 -0.17977 -0.17825 -0.17222 -0.16891 -0.16613 -0.13625
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03486 -2.03486 -2.03320 -2.03320 -1.00257 -1.00253 -1.00247 -1.00246
-1.00231 -1.00231 -1.00079 -1.00077 -1.00077 -1.00073 -1.00072 -1.00072
-0.55411 -0.54865 -0.54586 -0.53574 -0.22389 -0.21390 -0.20910 -0.20293
-0.19585 -0.18210 -0.17982 -0.17836 -0.17225 -0.16901 -0.16619 -0.13677
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98830392025880E+01
hartree : 8.50653973151960E+01
xc : -2.77873112613162E+01
Ewald energy : -1.12401246462057E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82739670163626E+02
spherical_terms : -6.32385572781321E+01
total_energy : -2.39421904968442E+02
total_energy_eV : -6.51500136058872E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 5, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91378162287057E+01
Ewald energy : -1.12401246462057E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.37768844122289E+01
spherical_terms : -5.90239423296333E+00
total_energy_dc : -2.39421897657050E+02
total_energy_dc_eV : -6.51500116163561E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.55436778E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.55436778E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.63214328E-05 sigma(2 1)= 1.81059338E-05
-Cartesian components of stress tensor (GPa) [Pressure= -1.7398E+00 GPa]
- sigma(1 1)= 1.33994104E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.33994104E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.53966381E+00 sigma(2 1)= 5.32694874E-01
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 3/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+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= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 5, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.39999728716 -2.394E+02 3.769E-03 9.616E-03 1.691E-02 1.691E-02
ETOT 2 -239.41847478644 -1.848E-02 1.899E-08 9.394E-03 2.991E-03 1.911E-02
ETOT 3 -239.41843058539 4.420E-05 3.603E-08 2.116E-03 9.945E-05 1.907E-02
ETOT 4 -239.41842403959 6.546E-06 1.791E-09 8.669E-04 9.227E-05 1.904E-02
ETOT 5 -239.41842221660 1.823E-06 6.026E-10 4.774E-04 4.206E-05 1.903E-02
ETOT 6 -239.41842119938 1.017E-06 5.267E-10 2.542E-04 3.374E-05 1.902E-02
ETOT 7 -239.41842074876 4.506E-07 1.349E-10 1.523E-04 2.008E-05 1.901E-02
ETOT 8 -239.41842019895 5.498E-07 6.813E-10 2.782E-05 3.840E-05 1.900E-02
ETOT 9 -239.41842013562 6.333E-08 3.398E-11 1.330E-05 9.964E-06 1.899E-02
ETOT 10 -239.41842007674 5.887E-08 1.561E-10 1.798E-10 1.970E-05 1.899E-02
ETOT 11 -239.41842007700 -2.540E-10 5.479E-14 3.154E-10 7.499E-07 1.899E-02
ETOT 12 -239.41842007700 7.958E-13 3.180E-14 1.209E-10 3.766E-08 1.899E-02
At SCF step 12, forces are converged :
for the second time, max diff in force= 3.766E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.63955633E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.63955633E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.66369821E-05 sigma(2 1)= 1.71044816E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: 7.958E-13, res2: 1.209E-10, residm: 3.180E-14, diffor: 3.766E-08, }
etotal : -2.39418420E+02
entropy : 0.00000000E+00
fermie : -1.36722221E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.63955633E-05, 1.71044816E-05, 0.00000000E+00, ]
- [ 1.71044816E-05, 4.63955633E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.66369821E-05, ]
pressure_GPa: -1.7597E+00
xred :
- [ -2.8743E-02, -2.8743E-02, -7.0250E-28, Na]
- [ 1.9813E-02, 4.8019E-01, 5.0000E-01, Na]
- [ 4.8019E-01, 1.9813E-02, 5.0000E-01, Na]
- [ 5.2874E-01, 5.2874E-01, 7.0155E-28, Na]
- [ 4.2585E-01, 7.4146E-02, 1.1803E-27, I]
- [ 7.4146E-02, 4.2585E-01, -1.1818E-27, I]
- [ -2.2636E-02, -2.2636E-02, 5.0000E-01, I]
- [ 5.2264E-01, 5.2264E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 3.83369518E-05, 3.83369518E-05, -0.00000000E+00, ]
- [ -4.43943601E-05, 4.43943601E-05, -0.00000000E+00, ]
- [ 4.43943601E-05, -4.43943601E-05, -0.00000000E+00, ]
- [ -3.83369518E-05, -3.83369518E-05, -0.00000000E+00, ]
- [ 1.89857579E-02, -1.89857579E-02, -0.00000000E+00, ]
- [ -1.89857579E-02, 1.89857579E-02, -0.00000000E+00, ]
- [ 1.30192730E-04, 1.30192730E-04, -0.00000000E+00, ]
- [ -1.30192730E-04, -1.30192730E-04, -0.00000000E+00, ]
force_length_stats: {min: 5.42166371E-05, max: 2.68499163E-02, mean: 6.78775910E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.809255 3.809279 7.618535 -0.000024
2 1.60199 3.807464 3.807460 7.614924 0.000004
3 1.60199 3.807464 3.807460 7.614924 0.000004
4 1.60199 3.809255 3.809279 7.618535 -0.000024
5 2.30022 1.993908 2.006065 3.999974 -0.012157
6 2.30022 1.993908 2.006065 3.999974 -0.012157
7 2.30022 1.997060 1.997815 3.994875 -0.000755
8 2.30022 1.997060 1.997815 3.994875 -0.000755
---------------------------------------------------------------------
Sum: 23.215375 23.241239 46.456614 -0.025864
Total magnetization (from the atomic spheres): -0.025864
Total magnetization (exact up - dn): -0.050000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.527872217934050
Compensation charge over fine fft grid = 11.527908412350042
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05255 0.22867 0.00104 0.00000 0.00104 -0.00011 0.00000 -0.00011
0.22867 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00104 -0.00017 -1.63678 0.00000 0.00002 0.11279 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63673 0.00000 0.00000 0.11278 0.00000
0.00104 -0.00017 0.00002 0.00000 -1.63678 -0.00000 0.00000 0.11279
-0.00011 0.00002 0.11279 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594
Atom # 1 - Spin component 2
-2.05255 0.22867 0.00104 0.00000 0.00104 -0.00011 0.00000 -0.00011
0.22867 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00104 -0.00017 -1.63678 0.00000 0.00002 0.11279 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63674 0.00000 0.00000 0.11279 0.00000
0.00104 -0.00017 0.00002 0.00000 -1.63678 -0.00000 0.00000 0.11279
-0.00011 0.00002 0.11279 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594
Atom # 8 - Spin component 1
-1.04066 2.45637 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
2.45637 -7.38222 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001
-0.00000 0.00000 -0.33064 0.00000 -0.00000 1.33672 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33063 0.00000 0.00000 1.33669 0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.33064 0.00001 0.00000 1.33672
0.00000 -0.00001 1.33672 0.00000 0.00001 -6.51053 0.00000 -0.00003
0.00000 0.00000 0.00000 1.33669 0.00000 0.00000 -6.51040 0.00000
0.00000 -0.00001 0.00001 0.00000 1.33672 -0.00003 0.00000 -6.51053
Atom # 8 - Spin component 2
-1.04065 2.45636 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
2.45636 -7.38220 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001
-0.00000 0.00000 -0.33064 0.00000 -0.00000 1.33671 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33063 0.00000 0.00000 1.33668 0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.33064 0.00001 0.00000 1.33671
0.00000 -0.00001 1.33671 0.00000 0.00001 -6.51051 0.00000 -0.00003
0.00000 0.00000 0.00000 1.33668 0.00000 0.00000 -6.51035 0.00000
0.00000 -0.00001 0.00001 0.00000 1.33671 -0.00003 0.00000 -6.51051
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00913 0.03802 -0.00006 0.00000 -0.00006 -0.00333 0.00000 -0.00333
0.03802 0.14574 -0.00216 0.00000 -0.00216 0.04473 0.00000 0.04473
-0.00006 -0.00216 1.00643 0.00000 0.00000 0.03163 0.00000 0.00024
0.00000 0.00000 0.00000 1.00635 0.00000 0.00000 0.03043 0.00000
-0.00006 -0.00216 0.00000 0.00000 1.00643 0.00024 0.00000 0.03163
-0.00333 0.04473 0.03163 0.00000 0.00024 0.16112 0.00000 0.01966
0.00000 0.00000 0.00000 0.03043 0.00000 0.00000 0.15066 0.00000
-0.00333 0.04473 0.00024 0.00000 0.03163 0.01966 0.00000 0.16112
Atom # 1 - Spin component 2
1.00913 0.03801 -0.00006 0.00000 -0.00006 -0.00333 0.00000 -0.00333
0.03801 0.14579 -0.00215 0.00000 -0.00215 0.04423 0.00000 0.04423
-0.00006 -0.00215 1.00643 0.00000 0.00000 0.03161 0.00000 0.00024
0.00000 0.00000 0.00000 1.00635 0.00000 0.00000 0.03042 0.00000
-0.00006 -0.00215 0.00000 0.00000 1.00643 0.00024 0.00000 0.03161
-0.00333 0.04423 0.03161 0.00000 0.00024 0.16172 0.00000 0.01944
0.00000 0.00000 0.00000 0.03042 0.00000 0.00000 0.15070 0.00000
-0.00333 0.04423 0.00024 0.00000 0.03161 0.01944 0.00000 0.16172
Atom # 8 - Spin component 1
0.97686 0.00380 0.00008 0.00000 0.00008 -0.00000 0.00000 -0.00000
0.00380 0.00007 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000
0.00008 -0.00002 0.89197 0.00000 0.00103 0.00398 0.00000 -0.00005
0.00000 0.00000 0.00000 0.88813 0.00000 0.00000 0.00404 0.00000
0.00008 -0.00002 0.00103 0.00000 0.89197 -0.00005 0.00000 0.00398
-0.00000 0.00000 0.00398 0.00000 -0.00005 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00404 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00005 0.00000 0.00398 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97688 0.00381 0.00012 0.00000 0.00012 -0.00000 0.00000 -0.00000
0.00381 0.00007 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000
0.00012 -0.00002 0.89224 0.00000 0.00099 0.00399 0.00000 -0.00005
0.00000 0.00000 0.00000 0.88919 0.00000 0.00000 0.00405 0.00000
0.00012 -0.00002 0.00099 0.00000 0.89224 -0.00005 0.00000 0.00399
-0.00000 0.00000 0.00399 0.00000 -0.00005 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00405 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00005 0.00000 0.00399 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.150E-16; max= 31.796E-15
reduced coordinates (array xred) for 8 atoms
-0.028742930088 -0.028742930088 -0.000000000000
0.019813160694 0.480186839309 0.500000000000
0.480186839309 0.019813160694 0.500000000000
0.528742930091 0.528742930091 0.000000000000
0.425853644051 0.074146355952 0.000000000000
0.074146355952 0.425853644051 -0.000000000000
-0.022635908563 -0.022635908563 0.500000000000
0.522635908566 0.522635908566 0.500000000000
rms dE/dt= 1.0076E-01; max dE/dt= 2.4681E-01; dE/dt below (all hartree)
1 -0.000498380373 -0.000498380373 0.000000000000
2 0.000577126681 -0.000577126681 0.000000000000
3 -0.000577126681 0.000577126681 0.000000000000
4 0.000498380373 0.000498380373 0.000000000000
5 -0.246814852759 0.246814852759 0.000000000000
6 0.246814852759 -0.246814852759 0.000000000000
7 -0.001692505488 -0.001692505488 0.000000000000
8 0.001692505488 0.001692505488 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.19773134563726 -0.19773134563726 -0.00000000000000
2 0.13630074990045 3.30335110595519 3.43965185583500
3 3.30335110595519 0.13630074990045 3.43965185583500
4 3.63738320149289 3.63738320149288 0.00000000000000
5 2.92957655414983 0.51007530170581 0.00000000000000
6 0.51007530170581 2.92957655414983 -0.00000000000000
7 -0.15571928979165 -0.15571928979165 3.43965185583500
8 3.59537114564728 3.59537114564728 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00003833695178 0.00003833695178 -0.00000000000000
2 -0.00004439436006 0.00004439436006 -0.00000000000000
3 0.00004439436006 -0.00004439436006 -0.00000000000000
4 -0.00003833695178 -0.00003833695178 -0.00000000000000
5 0.01898575790454 -0.01898575790454 -0.00000000000000
6 -0.01898575790454 0.01898575790454 -0.00000000000000
7 0.00013019272985 0.00013019272985 -0.00000000000000
8 -0.00013019272985 -0.00013019272985 -0.00000000000000
frms,max,avg= 7.7511224E-03 1.8985758E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00197136515690 0.00197136515690 -0.00000000000000
2 -0.00228284958835 0.00228284958835 -0.00000000000000
3 0.00228284958835 -0.00228284958835 -0.00000000000000
4 -0.00197136515690 -0.00197136515690 -0.00000000000000
5 0.97628684271965 -0.97628684271965 -0.00000000000000
6 -0.97628684271965 0.97628684271965 -0.00000000000000
7 0.00669477878165 0.00669477878165 -0.00000000000000
8 -0.00669477878165 -0.00669477878165 -0.00000000000000
frms,max,avg= 3.9857871E-01 9.7628684E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.13672 Average Vxc (hartree)= -0.25480
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03493 -2.03493 -2.03276 -2.03276 -1.00266 -1.00262 -1.00255 -1.00254
-1.00236 -1.00236 -1.00035 -1.00033 -1.00033 -1.00030 -1.00030 -1.00029
-0.55438 -0.54828 -0.54549 -0.53609 -0.22394 -0.21386 -0.20876 -0.20302
-0.19548 -0.18182 -0.17959 -0.17856 -0.17198 -0.16912 -0.16607 -0.13672
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03494 -2.03493 -2.03276 -2.03276 -1.00266 -1.00262 -1.00255 -1.00255
-1.00236 -1.00236 -1.00035 -1.00033 -1.00033 -1.00030 -1.00030 -1.00029
-0.55484 -0.54834 -0.54555 -0.53660 -0.22464 -0.21403 -0.20881 -0.20323
-0.19551 -0.18193 -0.17969 -0.17877 -0.17205 -0.16931 -0.16619 -0.13777
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 5, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98758340823506E+01
hartree : 8.50658649677299E+01
xc : -2.77795610050088E+01
Ewald energy : -1.12401246462057E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82738908894614E+02
spherical_terms : -6.32368490205962E+01
total_energy : -2.39418422653290E+02
total_energy_eV : -6.51490660197440E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 5, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91318817043919E+01
Ewald energy : -1.12401246462057E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.37796268840434E+01
spherical_terms : -5.90210870540930E+00
total_energy_dc : -2.39418420076996E+02
total_energy_dc_eV : -6.51490653186988E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.63955633E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.63955633E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.66369821E-05 sigma(2 1)= 1.71044816E-05
-Cartesian components of stress tensor (GPa) [Pressure= -1.7597E+00 GPa]
- sigma(1 1)= 1.36500437E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.36500437E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.54894759E+00 sigma(2 1)= 5.03231137E-01
------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 2.514E-04 Hartree
Moving images of the cell...
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 5, image: 1, }
comment : Linear combination of ground state results
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -2.39286908E+02
entropy : 0.00000000E+00
fermie : -1.54920735E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.87941092E-05, -2.10255427E-05, 0.00000000E+00, ]
- [ -2.10255427E-05, 7.87941092E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.80936373E-05, ]
pressure_GPa: -2.5075E+00
cartesian_forces: # hartree/bohr
- [ 4.19874483E-04, 4.19874483E-04, 0.00000000E+00, ]
- [ -8.42403616E-05, 8.42403616E-05, 0.00000000E+00, ]
- [ 8.42403616E-05, -8.42403616E-05, 0.00000000E+00, ]
- [ -4.19874483E-04, -4.19874483E-04, 0.00000000E+00, ]
- [ -1.71991325E-04, 1.71991325E-04, 3.10689833E-28, ]
- [ 1.71991325E-04, -1.71991325E-04, -3.10689833E-28, ]
- [ -1.07437235E-04, -1.07437235E-04, -9.16535009E-28, ]
- [ 1.07437235E-04, 1.07437235E-04, 9.16535009E-28, ]
force_length_stats: {min: 1.19133862E-04, max: 5.93792189E-04, mean: 2.77024428E-04, }
...
================================================================================
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - TIME STEP 6
================================================================================
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 1/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+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= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 6, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.40755652388 -2.394E+02 3.807E-03 9.223E-03 1.791E-02 1.791E-02
ETOT 2 -239.42562965492 -1.807E-02 1.800E-08 8.813E-03 3.173E-03 1.999E-02
ETOT 3 -239.42558933220 4.032E-05 2.383E-08 1.996E-03 1.186E-04 1.994E-02
ETOT 4 -239.42558341847 5.914E-06 1.093E-08 8.274E-04 1.101E-04 1.991E-02
ETOT 5 -239.42558178532 1.633E-06 4.220E-10 4.656E-04 3.879E-05 1.989E-02
ETOT 6 -239.42558085880 9.265E-07 5.220E-10 2.569E-04 3.638E-05 1.988E-02
ETOT 7 -239.42558028945 5.693E-07 3.345E-10 1.239E-04 3.087E-05 1.987E-02
ETOT 8 -239.42557988710 4.023E-07 3.405E-10 2.907E-05 3.588E-05 1.985E-02
ETOT 9 -239.42557976767 1.194E-07 2.331E-10 8.368E-07 2.807E-05 1.984E-02
ETOT 10 -239.42557976436 3.304E-09 1.064E-11 1.232E-09 5.903E-06 1.984E-02
ETOT 11 -239.42557976438 -2.223E-11 8.282E-15 8.845E-10 1.763E-07 1.984E-02
ETOT 12 -239.42557976439 -7.105E-13 9.284E-15 4.864E-10 3.301E-08 1.984E-02
At SCF step 12, forces are converged :
for the second time, max diff in force= 3.301E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.49182229E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.49182229E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.59535551E-05 sigma(2 1)= 1.89275525E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 6, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -7.105E-13, res2: 4.864E-10, residm: 9.284E-15, diffor: 3.301E-08, }
etotal : -2.39425580E+02
entropy : 0.00000000E+00
fermie : -1.35991658E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.49182229E-05, 1.89275525E-05, 0.00000000E+00, ]
- [ 1.89275525E-05, 4.49182229E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.59535551E-05, ]
pressure_GPa: -1.7240E+00
xred :
- [ -2.8566E-02, -2.8566E-02, -7.2977E-28, Na]
- [ 1.9794E-02, 4.8021E-01, 5.0000E-01, Na]
- [ 4.8021E-01, 1.9794E-02, 5.0000E-01, Na]
- [ 5.2857E-01, 5.2857E-01, 7.2907E-28, Na]
- [ 4.2606E-01, 7.3938E-02, 1.2982E-27, I]
- [ 7.3938E-02, 4.2606E-01, -1.2997E-27, I]
- [ -2.2714E-02, -2.2714E-02, 5.0000E-01, I]
- [ 5.2271E-01, 5.2271E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 8.06598150E-07, 8.06598150E-07, 9.70905730E-31, ]
- [ -4.22686366E-05, 4.22686366E-05, -1.55344917E-29, ]
- [ 4.22686366E-05, -4.22686366E-05, 1.55344917E-29, ]
- [ -8.06598150E-07, -8.06598150E-07, -9.70905730E-31, ]
- [ 1.98391073E-02, -1.98391073E-02, 8.75811540E-47, ]
- [ -1.98391073E-02, 1.98391073E-02, 8.75811540E-47, ]
- [ 1.63978846E-04, 1.63978846E-04, 8.75811540E-47, ]
- [ -1.63978846E-04, -1.63978846E-04, 8.75811540E-47, ]
force_length_stats: {min: 1.14070204E-06, max: 2.80567346E-02, mean: 7.08738833E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.809951 3.809951 7.619902 0.000000
2 1.60199 3.808119 3.808119 7.616237 -0.000000
3 1.60199 3.808119 3.808119 7.616237 -0.000000
4 1.60199 3.809951 3.809951 7.619902 0.000000
5 2.30022 2.002029 2.002029 4.004058 -0.000000
6 2.30022 2.002029 2.002029 4.004058 -0.000000
7 2.30022 2.000069 2.000069 4.000137 0.000000
8 2.30022 2.000069 2.000069 4.000137 0.000000
---------------------------------------------------------------------
Sum: 23.240334 23.240334 46.480667 -0.000000
Total magnetization (from the atomic spheres): -0.000000
Total magnetization (exact up - dn): -0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.528102664020940
Compensation charge over fine fft grid = 11.528132941180807
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05249 0.22866 0.00104 0.00000 0.00104 -0.00011 0.00000 -0.00011
0.22866 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00104 -0.00017 -1.63668 0.00000 0.00002 0.11278 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63665 0.00000 0.00000 0.11278 0.00000
0.00104 -0.00017 0.00002 0.00000 -1.63668 -0.00000 0.00000 0.11278
-0.00011 0.00002 0.11278 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594
Atom # 1 - Spin component 2
-2.05249 0.22866 0.00104 0.00000 0.00104 -0.00011 0.00000 -0.00011
0.22866 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00104 -0.00017 -1.63668 0.00000 0.00002 0.11278 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63665 0.00000 0.00000 0.11278 0.00000
0.00104 -0.00017 0.00002 0.00000 -1.63668 -0.00000 0.00000 0.11278
-0.00011 0.00002 0.11278 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594
Atom # 8 - Spin component 1
-1.04045 2.45579 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
2.45579 -7.38068 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001
-0.00000 0.00000 -0.33059 0.00000 -0.00000 1.33650 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33059 0.00000 0.00000 1.33648 0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.33059 0.00001 0.00000 1.33650
0.00000 -0.00001 1.33650 0.00000 0.00001 -6.50950 0.00000 -0.00003
0.00000 0.00000 0.00000 1.33648 0.00000 0.00000 -6.50939 0.00000
0.00000 -0.00001 0.00001 0.00000 1.33650 -0.00003 0.00000 -6.50950
Atom # 8 - Spin component 2
-1.04045 2.45579 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
2.45579 -7.38068 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001
-0.00000 0.00000 -0.33059 0.00000 -0.00000 1.33650 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33059 0.00000 0.00000 1.33648 0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.33059 0.00001 0.00000 1.33650
0.00000 -0.00001 1.33650 0.00000 0.00001 -6.50950 0.00000 -0.00003
0.00000 0.00000 0.00000 1.33648 0.00000 0.00000 -6.50939 0.00000
0.00000 -0.00001 0.00001 0.00000 1.33650 -0.00003 0.00000 -6.50950
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00913 0.03802 -0.00006 0.00000 -0.00006 -0.00332 0.00000 -0.00332
0.03802 0.14677 -0.00215 0.00000 -0.00215 0.04443 0.00000 0.04443
-0.00006 -0.00215 1.00642 0.00000 -0.00000 0.03153 0.00000 0.00018
0.00000 0.00000 0.00000 1.00637 0.00000 0.00000 0.03066 0.00000
-0.00006 -0.00215 -0.00000 0.00000 1.00642 0.00018 0.00000 0.03153
-0.00332 0.04443 0.03153 0.00000 0.00018 0.16319 0.00000 0.01944
0.00000 0.00000 0.00000 0.03066 0.00000 0.00000 0.15039 0.00000
-0.00332 0.04443 0.00018 0.00000 0.03153 0.01944 0.00000 0.16319
Atom # 1 - Spin component 2
1.00913 0.03802 -0.00006 0.00000 -0.00006 -0.00332 0.00000 -0.00332
0.03802 0.14677 -0.00215 0.00000 -0.00215 0.04443 0.00000 0.04443
-0.00006 -0.00215 1.00642 0.00000 -0.00000 0.03153 0.00000 0.00018
0.00000 0.00000 0.00000 1.00637 0.00000 0.00000 0.03066 0.00000
-0.00006 -0.00215 -0.00000 0.00000 1.00642 0.00018 0.00000 0.03153
-0.00332 0.04443 0.03153 0.00000 0.00018 0.16319 0.00000 0.01944
0.00000 0.00000 0.00000 0.03066 0.00000 0.00000 0.15039 0.00000
-0.00332 0.04443 0.00018 0.00000 0.03153 0.01944 0.00000 0.16319
Atom # 8 - Spin component 1
0.97688 0.00380 0.00012 0.00000 0.00012 0.00000 0.00000 0.00000
0.00380 0.00007 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000
0.00012 -0.00002 0.89235 0.00000 0.00105 0.00400 0.00000 -0.00005
0.00000 0.00000 0.00000 0.88986 0.00000 0.00000 0.00404 0.00000
0.00012 -0.00002 0.00105 0.00000 0.89235 -0.00005 0.00000 0.00400
0.00000 0.00000 0.00400 0.00000 -0.00005 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00404 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00005 0.00000 0.00400 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97688 0.00380 0.00012 0.00000 0.00012 0.00000 0.00000 0.00000
0.00380 0.00007 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000
0.00012 -0.00002 0.89235 0.00000 0.00105 0.00400 0.00000 -0.00005
0.00000 0.00000 0.00000 0.88986 0.00000 0.00000 0.00404 0.00000
0.00012 -0.00002 0.00105 0.00000 0.89235 -0.00005 0.00000 0.00400
0.00000 0.00000 0.00400 0.00000 -0.00005 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00404 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 -0.00005 0.00000 0.00400 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 62.258E-17; max= 92.839E-16
reduced coordinates (array xred) for 8 atoms
-0.028566002004 -0.028566002004 -0.000000000000
0.019793838207 0.480206161796 0.500000000000
0.480206161796 0.019793838207 0.500000000000
0.528566002007 0.528566002007 0.000000000000
0.426061994001 0.073938006002 0.000000000000
0.073938006002 0.426061994001 -0.000000000000
-0.022713803679 -0.022713803679 0.500000000000
0.522713803682 0.522713803682 0.500000000000
rms dE/dt= 1.0529E-01; max dE/dt= 2.5791E-01; dE/dt below (all hartree)
1 -0.000010485776 -0.000010485776 -0.000000000000
2 0.000549492276 -0.000549492276 0.000000000000
3 -0.000549492276 0.000549492276 -0.000000000000
4 0.000010485776 0.000010485776 0.000000000000
5 -0.257908395109 0.257908395109 0.000000000000
6 0.257908395109 -0.257908395109 0.000000000000
7 -0.002131724995 -0.002131724995 0.000000000000
8 0.002131724995 0.002131724995 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.19651420361364 -0.19651420361364 -0.00000000000000
2 0.13616782464857 3.30348403120708 3.43965185583500
3 3.30348403120708 0.13616782464856 3.43965185583500
4 3.63616605946927 3.63616605946927 0.00000000000000
5 2.93100985673561 0.50864199912003 0.00000000000000
6 0.50864199912003 2.93100985673561 -0.00000000000000
7 -0.15625515395216 -0.15625515395216 3.43965185583500
8 3.59590700980779 3.59590700980778 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00000080659815 0.00000080659815 0.00000000000000
2 -0.00004226863660 0.00004226863660 -0.00000000000000
3 0.00004226863660 -0.00004226863660 0.00000000000000
4 -0.00000080659815 -0.00000080659815 -0.00000000000000
5 0.01983910731611 -0.01983910731611 0.00000000000000
6 -0.01983910731611 0.01983910731611 0.00000000000000
7 0.00016397884576 0.00016397884576 0.00000000000000
8 -0.00016397884576 -0.00016397884576 0.00000000000000
frms,max,avg= 8.0995767E-03 1.9839107E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00004147694102 0.00004147694102 0.00000000000000
2 -0.00217354050219 0.00217354050219 -0.00000000000000
3 0.00217354050219 -0.00217354050219 0.00000000000000
4 -0.00004147694102 -0.00004147694102 -0.00000000000000
5 1.02016783008657 -1.02016783008657 0.00000000000000
6 -1.02016783008657 1.02016783008657 0.00000000000000
7 0.00843213056889 0.00843213056889 0.00000000000000
8 -0.00843213056889 -0.00843213056889 0.00000000000000
frms,max,avg= 4.1649694E-01 1.0201678E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.13599 Average Vxc (hartree)= -0.25504
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03476 -2.03476 -2.03364 -2.03364 -1.00245 -1.00241 -1.00236 -1.00235
-1.00223 -1.00222 -1.00124 -1.00122 -1.00122 -1.00118 -1.00114 -1.00114
-0.55340 -0.54893 -0.54615 -0.53498 -0.22308 -0.21377 -0.20941 -0.20259
-0.19620 -0.18225 -0.17992 -0.17804 -0.17249 -0.16875 -0.16618 -0.13599
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03476 -2.03476 -2.03364 -2.03364 -1.00245 -1.00241 -1.00236 -1.00235
-1.00223 -1.00222 -1.00124 -1.00122 -1.00122 -1.00118 -1.00114 -1.00114
-0.55340 -0.54893 -0.54615 -0.53498 -0.22308 -0.21377 -0.20941 -0.20259
-0.19620 -0.18225 -0.17992 -0.17804 -0.17249 -0.16875 -0.16618 -0.13599
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 6, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98899730991618E+01
hartree : 8.50645814494631E+01
xc : -2.77949520370814E+01
Ewald energy : -1.12401660137944E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82739798853385E+02
spherical_terms : -6.32401789513046E+01
total_energy : -2.39425591752185E+02
total_energy_eV : -6.51510168307634E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 6, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91438569011206E+01
Ewald energy : -1.12401660137944E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.37738266358001E+01
spherical_terms : -5.90267976842663E+00
total_energy_dc : -2.39425579764386E+02
total_energy_dc_eV : -6.51510135687175E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.49182229E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.49182229E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.59535551E-05 sigma(2 1)= 1.89275525E-05
-Cartesian components of stress tensor (GPa) [Pressure= -1.7240E+00 GPa]
- sigma(1 1)= 1.32153952E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.32153952E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.52884047E+00 sigma(2 1)= 5.56867725E-01
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 2/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+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= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 6, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.40385757216 -2.394E+02 3.799E-03 9.450E-03 1.732E-02 1.732E-02
ETOT 2 -239.42216027325 -1.830E-02 1.852E-08 9.152E-03 3.045E-03 1.948E-02
ETOT 3 -239.42211773773 4.254E-05 2.569E-08 2.067E-03 1.074E-04 1.943E-02
ETOT 4 -239.42211145636 6.281E-06 4.960E-09 8.500E-04 9.824E-05 1.940E-02
ETOT 5 -239.42210969831 1.758E-06 4.925E-10 4.690E-04 4.216E-05 1.938E-02
ETOT 6 -239.42210862942 1.069E-06 4.452E-10 2.320E-04 3.862E-05 1.937E-02
ETOT 7 -239.42210812083 5.086E-07 1.975E-10 1.147E-04 2.645E-05 1.936E-02
ETOT 8 -239.42210768304 4.378E-07 5.136E-10 1.373E-05 4.025E-05 1.935E-02
ETOT 9 -239.42210762814 5.490E-08 1.062E-10 9.159E-07 1.688E-05 1.934E-02
ETOT 10 -239.42210762417 3.971E-09 7.807E-12 5.593E-10 5.575E-06 1.934E-02
ETOT 11 -239.42210762418 -1.592E-11 1.030E-14 4.590E-10 3.081E-07 1.934E-02
ETOT 12 -239.42210762419 -1.990E-12 1.266E-13 5.483E-11 1.164E-07 1.934E-02
At SCF step 12, forces are converged :
for the second time, max diff in force= 1.164E-07 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.57657297E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.57657297E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.62579784E-05 sigma(2 1)= 1.79271596E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 6, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -1.990E-12, res2: 5.483E-11, residm: 1.266E-13, diffor: 1.164E-07, }
etotal : -2.39422108E+02
entropy : 0.00000000E+00
fermie : -1.36470325E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.57657297E-05, 1.79271596E-05, 0.00000000E+00, ]
- [ 1.79271596E-05, 4.57657297E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.62579784E-05, ]
pressure_GPa: -1.7436E+00
xred :
- [ -2.8566E-02, -2.8566E-02, -7.2977E-28, Na]
- [ 1.9794E-02, 4.8021E-01, 5.0000E-01, Na]
- [ 4.8021E-01, 1.9794E-02, 5.0000E-01, Na]
- [ 5.2857E-01, 5.2857E-01, 7.2907E-28, Na]
- [ 4.2606E-01, 7.3938E-02, 1.2982E-27, I]
- [ 7.3938E-02, 4.2606E-01, -1.2997E-27, I]
- [ -2.2714E-02, -2.2714E-02, 5.0000E-01, I]
- [ 5.2271E-01, 5.2271E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 1.00370389E-05, 1.00370389E-05, 9.70905730E-31, ]
- [ -4.34627659E-05, 4.34627659E-05, -1.55344917E-29, ]
- [ 4.34627659E-05, -4.34627659E-05, 1.55344917E-29, ]
- [ -1.00370389E-05, -1.00370389E-05, -9.70905730E-31, ]
- [ 1.93373835E-02, -1.93373835E-02, 8.75811540E-47, ]
- [ -1.93373835E-02, 1.93373835E-02, 8.75811540E-47, ]
- [ 1.58029942E-04, 1.58029942E-04, 8.75811540E-47, ]
- [ -1.58029942E-04, -1.58029942E-04, 8.75811540E-47, ]
force_length_stats: {min: 1.41945166E-05, max: 2.73471899E-02, mean: 6.91158455E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.809914 3.809926 7.619840 -0.000012
2 1.60199 3.808094 3.808092 7.616186 0.000002
3 1.60199 3.808094 3.808092 7.616186 0.000002
4 1.60199 3.809914 3.809926 7.619840 -0.000012
5 2.30022 1.998087 2.004160 4.002248 -0.006073
6 2.30022 1.998087 2.004160 4.002248 -0.006073
7 2.30022 1.999479 1.999851 3.999331 -0.000372
8 2.30022 1.999479 1.999851 3.999331 -0.000372
---------------------------------------------------------------------
Sum: 23.231149 23.244059 46.475208 -0.012910
Total magnetization (from the atomic spheres): -0.012910
Total magnetization (exact up - dn): -0.025000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.528037804550170
Compensation charge over fine fft grid = 11.528065504691011
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05252 0.22866 0.00104 0.00000 0.00104 -0.00011 0.00000 -0.00011
0.22866 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00104 -0.00017 -1.63672 0.00000 0.00002 0.11278 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63669 0.00000 0.00000 0.11278 0.00000
0.00104 -0.00017 0.00002 0.00000 -1.63672 -0.00000 0.00000 0.11278
-0.00011 0.00002 0.11278 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594
Atom # 1 - Spin component 2
-2.05252 0.22866 0.00104 0.00000 0.00104 -0.00011 0.00000 -0.00011
0.22866 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00104 -0.00017 -1.63672 0.00000 0.00002 0.11278 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63669 0.00000 0.00000 0.11278 0.00000
0.00104 -0.00017 0.00002 0.00000 -1.63672 -0.00000 0.00000 0.11278
-0.00011 0.00002 0.11278 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594
Atom # 8 - Spin component 1
-1.04055 2.45609 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
2.45609 -7.38145 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001
-0.00000 0.00000 -0.33061 0.00000 -0.00000 1.33661 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33061 0.00000 0.00000 1.33659 0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.33061 0.00001 0.00000 1.33661
0.00000 -0.00001 1.33661 0.00000 0.00001 -6.51002 0.00000 -0.00003
0.00000 0.00000 0.00000 1.33659 0.00000 0.00000 -6.50990 0.00000
0.00000 -0.00001 0.00001 0.00000 1.33661 -0.00003 0.00000 -6.51002
Atom # 8 - Spin component 2
-1.04055 2.45608 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
2.45608 -7.38144 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001
-0.00000 0.00000 -0.33061 0.00000 -0.00000 1.33661 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33061 0.00000 0.00000 1.33658 0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.33061 0.00001 0.00000 1.33661
0.00000 -0.00001 1.33661 0.00000 0.00001 -6.51001 0.00000 -0.00003
0.00000 0.00000 0.00000 1.33658 0.00000 0.00000 -6.50987 0.00000
0.00000 -0.00001 0.00001 0.00000 1.33661 -0.00003 0.00000 -6.51001
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00913 0.03802 -0.00006 0.00000 -0.00006 -0.00332 0.00000 -0.00332
0.03802 0.14626 -0.00215 0.00000 -0.00215 0.04463 0.00000 0.04463
-0.00006 -0.00215 1.00642 0.00000 0.00000 0.03159 0.00000 0.00021
0.00000 0.00000 0.00000 1.00636 0.00000 0.00000 0.03055 0.00000
-0.00006 -0.00215 0.00000 0.00000 1.00642 0.00021 0.00000 0.03159
-0.00332 0.04463 0.03159 0.00000 0.00021 0.16221 0.00000 0.01953
0.00000 0.00000 0.00000 0.03055 0.00000 0.00000 0.15053 0.00000
-0.00332 0.04463 0.00021 0.00000 0.03159 0.01953 0.00000 0.16221
Atom # 1 - Spin component 2
1.00913 0.03802 -0.00006 0.00000 -0.00006 -0.00332 0.00000 -0.00332
0.03802 0.14629 -0.00215 0.00000 -0.00215 0.04437 0.00000 0.04437
-0.00006 -0.00215 1.00642 0.00000 0.00000 0.03158 0.00000 0.00021
0.00000 0.00000 0.00000 1.00636 0.00000 0.00000 0.03054 0.00000
-0.00006 -0.00215 0.00000 0.00000 1.00642 0.00021 0.00000 0.03158
-0.00332 0.04437 0.03158 0.00000 0.00021 0.16251 0.00000 0.01942
0.00000 0.00000 0.00000 0.03054 0.00000 0.00000 0.15055 0.00000
-0.00332 0.04437 0.00021 0.00000 0.03158 0.01942 0.00000 0.16251
Atom # 8 - Spin component 1
0.97687 0.00380 0.00011 0.00000 0.00011 -0.00000 0.00000 -0.00000
0.00380 0.00007 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000
0.00011 -0.00002 0.89216 0.00000 0.00104 0.00399 0.00000 -0.00005
0.00000 0.00000 0.00000 0.88900 0.00000 0.00000 0.00404 0.00000
0.00011 -0.00002 0.00104 0.00000 0.89216 -0.00005 0.00000 0.00399
-0.00000 0.00000 0.00399 0.00000 -0.00005 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00404 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00005 0.00000 0.00399 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97688 0.00380 0.00013 0.00000 0.00013 -0.00000 0.00000 -0.00000
0.00380 0.00007 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000
0.00013 -0.00002 0.89230 0.00000 0.00103 0.00399 0.00000 -0.00005
0.00000 0.00000 0.00000 0.88952 0.00000 0.00000 0.00405 0.00000
0.00013 -0.00002 0.00103 0.00000 0.89230 -0.00005 0.00000 0.00399
-0.00000 0.00000 0.00399 0.00000 -0.00005 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00405 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00005 0.00000 0.00399 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 64.005E-16; max= 12.661E-14
reduced coordinates (array xred) for 8 atoms
-0.028566002004 -0.028566002004 -0.000000000000
0.019793838207 0.480206161796 0.500000000000
0.480206161796 0.019793838207 0.500000000000
0.528566002007 0.528566002007 0.000000000000
0.426061994001 0.073938006002 0.000000000000
0.073938006002 0.426061994001 -0.000000000000
-0.022713803679 -0.022713803679 0.500000000000
0.522713803682 0.522713803682 0.500000000000
rms dE/dt= 1.0263E-01; max dE/dt= 2.5139E-01; dE/dt below (all hartree)
1 -0.000130481506 -0.000130481506 -0.000000000000
2 0.000565015957 -0.000565015957 0.000000000000
3 -0.000565015957 0.000565015957 -0.000000000000
4 0.000130481506 0.000130481506 0.000000000000
5 -0.251385984933 0.251385984933 0.000000000000
6 0.251385984933 -0.251385984933 0.000000000000
7 -0.002054389251 -0.002054389251 0.000000000000
8 0.002054389251 0.002054389251 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.19651420361364 -0.19651420361364 -0.00000000000000
2 0.13616782464857 3.30348403120708 3.43965185583500
3 3.30348403120708 0.13616782464856 3.43965185583500
4 3.63616605946927 3.63616605946927 0.00000000000000
5 2.93100985673561 0.50864199912003 0.00000000000000
6 0.50864199912003 2.93100985673561 -0.00000000000000
7 -0.15625515395216 -0.15625515395216 3.43965185583500
8 3.59590700980779 3.59590700980778 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00001003703895 0.00001003703895 0.00000000000000
2 -0.00004346276591 0.00004346276591 -0.00000000000000
3 0.00004346276591 -0.00004346276591 0.00000000000000
4 -0.00001003703895 -0.00001003703895 -0.00000000000000
5 0.01933738345642 -0.01933738345642 0.00000000000000
6 -0.01933738345642 0.01933738345642 0.00000000000000
7 0.00015802994241 0.00015802994241 0.00000000000000
8 -0.00015802994241 -0.00015802994241 0.00000000000000
frms,max,avg= 7.8947384E-03 1.9337383E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00051612525109 0.00051612525109 0.00000000000000
2 -0.00223494509516 0.00223494509516 -0.00000000000000
3 0.00223494509516 -0.00223494509516 0.00000000000000
4 -0.00051612525109 -0.00051612525109 -0.00000000000000
5 0.99436815406819 -0.99436815406819 0.00000000000000
6 -0.99436815406819 0.99436815406819 0.00000000000000
7 0.00812622568494 0.00812622568494 0.00000000000000
8 -0.00812622568494 -0.00812622568494 0.00000000000000
frms,max,avg= 4.0596373E-01 9.9436815E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.13647 Average Vxc (hartree)= -0.25492
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03483 -2.03483 -2.03320 -2.03320 -1.00254 -1.00250 -1.00244 -1.00244
-1.00228 -1.00228 -1.00080 -1.00077 -1.00077 -1.00074 -1.00072 -1.00072
-0.55385 -0.54861 -0.54582 -0.53558 -0.22346 -0.21380 -0.20909 -0.20278
-0.19584 -0.18204 -0.17975 -0.17832 -0.17225 -0.16898 -0.16613 -0.13647
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03484 -2.03483 -2.03320 -2.03320 -1.00254 -1.00250 -1.00244 -1.00244
-1.00228 -1.00228 -1.00080 -1.00077 -1.00077 -1.00074 -1.00072 -1.00072
-0.55407 -0.54865 -0.54585 -0.53583 -0.22381 -0.21388 -0.20911 -0.20288
-0.19586 -0.18209 -0.17980 -0.17842 -0.17228 -0.16908 -0.16619 -0.13699
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 6, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98827915197715E+01
hartree : 8.50650481024777E+01
xc : -2.77871972606948E+01
Ewald energy : -1.12401660137944E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82739055942005E+02
spherical_terms : -6.32384736903997E+01
total_energy : -2.39422103729889E+02
total_energy_eV : -6.51500676916274E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 6, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91379267303242E+01
Ewald energy : -1.12401660137944E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.37765702618063E+01
spherical_terms : -5.90239417301771E+00
total_energy_dc : -2.39422107624186E+02
total_energy_dc_eV : -6.51500687513197E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.57657297E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.57657297E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.62579784E-05 sigma(2 1)= 1.79271596E-05
-Cartesian components of stress tensor (GPa) [Pressure= -1.7436E+00 GPa]
- sigma(1 1)= 1.34647403E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.34647403E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.53779691E+00 sigma(2 1)= 5.27435157E-01
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 3/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+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= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 1
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
P newkpt: treating 32 bands with npw= 3667 for ikpt= 2 by node 2
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 6, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -239.40015629253 -2.394E+02 3.780E-03 9.647E-03 1.672E-02 1.672E-02
ETOT 2 -239.41867991779 -1.852E-02 1.890E-08 9.457E-03 2.901E-03 1.897E-02
ETOT 3 -239.41863528427 4.463E-05 4.614E-08 2.125E-03 9.509E-05 1.893E-02
ETOT 4 -239.41862869779 6.586E-06 1.627E-09 8.709E-04 8.960E-05 1.890E-02
ETOT 5 -239.41862683144 1.866E-06 7.216E-10 4.732E-04 4.173E-05 1.888E-02
ETOT 6 -239.41862575330 1.078E-06 7.307E-10 2.369E-04 3.534E-05 1.887E-02
ETOT 7 -239.41862518841 5.649E-07 3.249E-10 1.092E-04 2.659E-05 1.886E-02
ETOT 8 -239.41862473684 4.516E-07 1.034E-09 7.276E-06 4.117E-05 1.884E-02
ETOT 9 -239.41862471385 2.299E-08 2.263E-11 1.849E-06 8.428E-06 1.884E-02
ETOT 10 -239.41862470549 8.356E-09 2.151E-11 5.769E-10 6.868E-06 1.884E-02
ETOT 11 -239.41862470553 -3.462E-11 2.710E-13 3.104E-10 2.337E-07 1.884E-02
ETOT 12 -239.41862470552 1.506E-12 8.934E-14 2.647E-11 5.259E-08 1.884E-02
At SCF step 12, forces are converged :
for the second time, max diff in force= 5.259E-08 < toldff= 1.000E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.66157253E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.66157253E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.65745632E-05 sigma(2 1)= 1.69278779E-05
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 6, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: 1.506E-12, res2: 2.647E-11, residm: 8.934E-14, diffor: 5.259E-08, }
etotal : -2.39418625E+02
entropy : 0.00000000E+00
fermie : -1.36947274E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.66157253E-05, 1.69278779E-05, 0.00000000E+00, ]
- [ 1.69278779E-05, 4.66157253E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.65745632E-05, ]
pressure_GPa: -1.7634E+00
xred :
- [ -2.8566E-02, -2.8566E-02, -7.2977E-28, Na]
- [ 1.9794E-02, 4.8021E-01, 5.0000E-01, Na]
- [ 4.8021E-01, 1.9794E-02, 5.0000E-01, Na]
- [ 5.2857E-01, 5.2857E-01, 7.2907E-28, Na]
- [ 4.2606E-01, 7.3938E-02, 1.2982E-27, I]
- [ 7.3938E-02, 4.2606E-01, -1.2997E-27, I]
- [ -2.2714E-02, -2.2714E-02, 5.0000E-01, I]
- [ 5.2271E-01, 5.2271E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ 1.87370762E-05, 1.87370762E-05, -0.00000000E+00, ]
- [ -4.47552270E-05, 4.47552270E-05, 1.55344917E-29, ]
- [ 4.47552270E-05, -4.47552270E-05, -1.55344917E-29, ]
- [ -1.87370762E-05, -1.87370762E-05, -0.00000000E+00, ]
- [ 1.88359304E-02, -1.88359304E-02, -0.00000000E+00, ]
- [ -1.88359304E-02, 1.88359304E-02, -0.00000000E+00, ]
- [ 1.52246020E-04, 1.52246020E-04, -0.00000000E+00, ]
- [ -1.52246020E-04, -1.52246020E-04, -0.00000000E+00, ]
force_length_stats: {min: 2.64982272E-05, max: 2.66380283E-02, mean: 6.73578209E-03, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.809877 3.809901 7.619778 -0.000024
2 1.60199 3.808070 3.808065 7.616135 0.000004
3 1.60199 3.808070 3.808065 7.616135 0.000004
4 1.60199 3.809877 3.809901 7.619778 -0.000024
5 2.30022 1.994139 2.006288 4.000427 -0.012149
6 2.30022 1.994139 2.006288 4.000427 -0.012149
7 2.30022 1.998879 1.999640 3.998518 -0.000761
8 2.30022 1.998879 1.999640 3.998518 -0.000761
---------------------------------------------------------------------
Sum: 23.221929 23.247788 46.469716 -0.025859
Total magnetization (from the atomic spheres): -0.025859
Total magnetization (exact up - dn): -0.050000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.527968475985089
Compensation charge over fine fft grid = 11.527997022804689
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05254 0.22867 0.00104 0.00000 0.00104 -0.00011 0.00000 -0.00011
0.22867 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00104 -0.00017 -1.63677 0.00000 0.00002 0.11279 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63672 0.00000 0.00000 0.11278 0.00000
0.00104 -0.00017 0.00002 0.00000 -1.63677 -0.00000 0.00000 0.11279
-0.00011 0.00002 0.11279 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594
Atom # 1 - Spin component 2
-2.05254 0.22867 0.00104 0.00000 0.00104 -0.00011 0.00000 -0.00011
0.22867 -0.01908 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.00104 -0.00017 -1.63677 0.00000 0.00002 0.11279 0.00000 -0.00000
0.00000 0.00000 0.00000 -1.63672 0.00000 0.00000 0.11278 0.00000
0.00104 -0.00017 0.00002 0.00000 -1.63677 -0.00000 0.00000 0.11279
-0.00011 0.00002 0.11279 0.00000 -0.00000 -0.00594 0.00000 0.00000
0.00000 0.00000 0.00000 0.11278 0.00000 0.00000 -0.00594 0.00000
-0.00011 0.00002 -0.00000 0.00000 0.11279 0.00000 0.00000 -0.00594
Atom # 8 - Spin component 1
-1.04066 2.45638 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
2.45638 -7.38222 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001
-0.00000 0.00000 -0.33064 0.00000 -0.00000 1.33672 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33063 0.00000 0.00000 1.33669 0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.33064 0.00001 0.00000 1.33672
0.00000 -0.00001 1.33672 0.00000 0.00001 -6.51054 0.00000 -0.00003
0.00000 0.00000 0.00000 1.33669 0.00000 0.00000 -6.51040 0.00000
0.00000 -0.00001 0.00001 0.00000 1.33672 -0.00003 0.00000 -6.51054
Atom # 8 - Spin component 2
-1.04066 2.45636 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000
2.45636 -7.38220 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001
-0.00000 0.00000 -0.33064 0.00000 -0.00000 1.33672 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33063 0.00000 0.00000 1.33668 0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.33064 0.00001 0.00000 1.33672
0.00000 -0.00001 1.33672 0.00000 0.00001 -6.51051 0.00000 -0.00003
0.00000 0.00000 0.00000 1.33668 0.00000 0.00000 -6.51035 0.00000
0.00000 -0.00001 0.00001 0.00000 1.33672 -0.00003 0.00000 -6.51051
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00913 0.03802 -0.00006 0.00000 -0.00006 -0.00333 0.00000 -0.00333
0.03802 0.14577 -0.00216 0.00000 -0.00216 0.04481 0.00000 0.04481
-0.00006 -0.00216 1.00643 0.00000 0.00000 0.03164 0.00000 0.00023
0.00000 0.00000 0.00000 1.00635 0.00000 0.00000 0.03044 0.00000
-0.00006 -0.00216 0.00000 0.00000 1.00643 0.00023 0.00000 0.03164
-0.00333 0.04481 0.03164 0.00000 0.00023 0.16125 0.00000 0.01962
0.00000 0.00000 0.00000 0.03044 0.00000 0.00000 0.15067 0.00000
-0.00333 0.04481 0.00023 0.00000 0.03164 0.01962 0.00000 0.16125
Atom # 1 - Spin component 2
1.00913 0.03801 -0.00006 0.00000 -0.00006 -0.00333 0.00000 -0.00333
0.03801 0.14581 -0.00215 0.00000 -0.00215 0.04431 0.00000 0.04431
-0.00006 -0.00215 1.00643 0.00000 0.00000 0.03162 0.00000 0.00024
0.00000 0.00000 0.00000 1.00635 0.00000 0.00000 0.03042 0.00000
-0.00006 -0.00215 0.00000 0.00000 1.00643 0.00024 0.00000 0.03162
-0.00333 0.04431 0.03162 0.00000 0.00024 0.16184 0.00000 0.01940
0.00000 0.00000 0.00000 0.03042 0.00000 0.00000 0.15071 0.00000
-0.00333 0.04431 0.00024 0.00000 0.03162 0.01940 0.00000 0.16184
Atom # 8 - Spin component 1
0.97686 0.00380 0.00010 0.00000 0.00010 -0.00000 0.00000 -0.00000
0.00380 0.00007 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000
0.00010 -0.00002 0.89198 0.00000 0.00104 0.00398 0.00000 -0.00005
0.00000 0.00000 0.00000 0.88813 0.00000 0.00000 0.00405 0.00000
0.00010 -0.00002 0.00104 0.00000 0.89198 -0.00005 0.00000 0.00398
-0.00000 0.00000 0.00398 0.00000 -0.00005 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00405 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00005 0.00000 0.00398 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97688 0.00381 0.00014 0.00000 0.00014 -0.00000 0.00000 -0.00000
0.00381 0.00007 -0.00003 0.00000 -0.00003 0.00000 0.00000 0.00000
0.00014 -0.00003 0.89225 0.00000 0.00101 0.00399 0.00000 -0.00005
0.00000 0.00000 0.00000 0.88919 0.00000 0.00000 0.00405 0.00000
0.00014 -0.00003 0.00101 0.00000 0.89225 -0.00005 0.00000 0.00399
-0.00000 0.00000 0.00399 0.00000 -0.00005 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00405 0.00000 0.00000 0.00002 0.00000
-0.00000 0.00000 -0.00005 0.00000 0.00399 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 74.577E-16; max= 89.341E-15
reduced coordinates (array xred) for 8 atoms
-0.028566002004 -0.028566002004 -0.000000000000
0.019793838207 0.480206161796 0.500000000000
0.480206161796 0.019793838207 0.500000000000
0.528566002007 0.528566002007 0.000000000000
0.426061994001 0.073938006002 0.000000000000
0.073938006002 0.426061994001 -0.000000000000
-0.022713803679 -0.022713803679 0.500000000000
0.522713803682 0.522713803682 0.500000000000
rms dE/dt= 9.9970E-02; max dE/dt= 2.4487E-01; dE/dt below (all hartree)
1 -0.000243581990 -0.000243581990 0.000000000000
2 0.000581817951 -0.000581817951 -0.000000000000
3 -0.000581817951 0.000581817951 0.000000000000
4 0.000243581990 0.000243581990 0.000000000000
5 -0.244867095742 0.244867095742 0.000000000000
6 0.244867095742 -0.244867095742 0.000000000000
7 -0.001979198254 -0.001979198254 0.000000000000
8 0.001979198254 0.001979198254 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.19651420361364 -0.19651420361364 -0.00000000000000
2 0.13616782464857 3.30348403120708 3.43965185583500
3 3.30348403120708 0.13616782464856 3.43965185583500
4 3.63616605946927 3.63616605946927 0.00000000000000
5 2.93100985673561 0.50864199912003 0.00000000000000
6 0.50864199912003 2.93100985673561 -0.00000000000000
7 -0.15625515395216 -0.15625515395216 3.43965185583500
8 3.59590700980779 3.59590700980778 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 0.00001873707616 0.00001873707616 -0.00000000000000
2 -0.00004475522703 0.00004475522703 0.00000000000000
3 0.00004475522703 -0.00004475522703 -0.00000000000000
4 -0.00001873707616 -0.00001873707616 -0.00000000000000
5 0.01883593044168 -0.01883593044168 -0.00000000000000
6 -0.01883593044168 0.01883593044168 -0.00000000000000
7 0.00015224601955 0.00015224601955 -0.00000000000000
8 -0.00015224601955 -0.00015224601955 -0.00000000000000
frms,max,avg= 7.6900131E-03 1.8835930E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00096349911457 0.00096349911457 -0.00000000000000
2 -0.00230140611262 0.00230140611262 0.00000000000000
3 0.00230140611262 -0.00230140611262 -0.00000000000000
4 -0.00096349911457 -0.00096349911457 -0.00000000000000
5 0.96858240545666 -0.96858240545666 -0.00000000000000
6 -0.96858240545666 0.96858240545666 -0.00000000000000
7 0.00782880443829 0.00782880443829 -0.00000000000000
8 -0.00782880443829 -0.00782880443829 -0.00000000000000
frms,max,avg= 3.9543634E-01 9.6858241E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.13695 Average Vxc (hartree)= -0.25480
Eigenvalues (hartree) for nkpt= 2 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03491 -2.03490 -2.03277 -2.03276 -1.00263 -1.00260 -1.00252 -1.00252
-1.00234 -1.00233 -1.00035 -1.00033 -1.00033 -1.00030 -1.00030 -1.00029
-0.55433 -0.54828 -0.54549 -0.53618 -0.22385 -0.21384 -0.20878 -0.20297
-0.19548 -0.18182 -0.17958 -0.17862 -0.17200 -0.16919 -0.16607 -0.13695
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 2 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 0.50000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03491 -2.03490 -2.03277 -2.03276 -1.00263 -1.00260 -1.00253 -1.00252
-1.00234 -1.00233 -1.00035 -1.00033 -1.00033 -1.00030 -1.00030 -1.00029
-0.55479 -0.54834 -0.54554 -0.53669 -0.22456 -0.21401 -0.20882 -0.20318
-0.19552 -0.18193 -0.17967 -0.17883 -0.17208 -0.16938 -0.16618 -0.13799
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 6, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98755843705040E+01
hartree : 8.50655135217065E+01
xc : -2.77794469061624E+01
Ewald energy : -1.12401660137944E+02
psp_core : 1.17964436789057E+01
local_psp : -1.82738288973027E+02
spherical_terms : -6.32367691527221E+01
total_energy : -2.39418623598740E+02
total_energy_eV : -6.51491206997816E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 6, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91319887462609E+01
Ewald energy : -1.12401660137944E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.37793109005045E+01
spherical_terms : -5.90210859971990E+00
total_energy_dc : -2.39418624705524E+02
total_energy_dc_eV : -6.51491210009528E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.66157253E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.66157253E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.65745632E-05 sigma(2 1)= 1.69278779E-05
-Cartesian components of stress tensor (GPa) [Pressure= -1.7634E+00 GPa]
- sigma(1 1)= 1.37148176E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.37148176E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.54711116E+00 sigma(2 1)= 4.98035278E-01
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 6, image: 1, }
comment : Linear combination of ground state results
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -2.39286910E+02
entropy : 0.00000000E+00
fermie : -1.55172650E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.87687235E-05, -2.11103815E-05, 0.00000000E+00, ]
- [ -2.11103815E-05, 7.87687235E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.78872507E-05, ]
pressure_GPa: -2.5050E+00
cartesian_forces: # hartree/bohr
- [ 3.80632302E-04, 3.80632302E-04, 2.03890203E-29, ]
- [ -8.80671729E-05, 8.80671729E-05, -6.36914159E-28, ]
- [ 8.80671729E-05, -8.80671729E-05, 6.36914159E-28, ]
- [ -3.80632302E-04, -3.80632302E-04, -2.03890203E-29, ]
- [ -2.35263971E-04, 2.35263971E-04, 1.83920423E-45, ]
- [ 2.35263971E-04, -2.35263971E-04, 1.83920423E-45, ]
- [ -7.72768980E-05, -7.72768980E-05, 1.83920423E-45, ]
- [ 7.72768980E-05, 7.72768980E-05, 1.83920423E-45, ]
force_length_stats: {min: 1.09286037E-04, max: 5.38295363E-04, mean: 2.76210172E-04, }
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.3000000000E+01 1.3000000000E+01 1.3000000000E+01 Bohr
amu 2.29897680E+01 1.26904470E+02
cellcharge 0.0000000000E+00
cellcharge_2img 2.5000000000E-02
cellcharge_3img 5.0000000000E-02
densfor_pred 6
diemac 2.00000000E+00
ecut 1.70000000E+01 Hartree
etotal -2.3942557976E+02
etotal_2img -2.3942210762E+02
etotal_3img -2.3941862471E+02
fcart 8.0659814970E-07 8.0659814970E-07 9.7090572950E-31
-4.2268636598E-05 4.2268636598E-05 -1.5534491672E-29
4.2268636598E-05 -4.2268636598E-05 1.5534491672E-29
-8.0659814970E-07 -8.0659814970E-07 -9.7090572950E-31
1.9839107316E-02 -1.9839107316E-02 8.7581154020E-47
-1.9839107316E-02 1.9839107316E-02 8.7581154020E-47
1.6397884576E-04 1.6397884576E-04 8.7581154020E-47
-1.6397884576E-04 -1.6397884576E-04 8.7581154020E-47
fcart_2img 1.0037038949E-05 1.0037038949E-05 9.7090572950E-31
-4.3462765911E-05 4.3462765911E-05 -1.5534491672E-29
4.3462765911E-05 -4.3462765911E-05 1.5534491672E-29
-1.0037038949E-05 -1.0037038949E-05 -9.7090572950E-31
1.9337383456E-02 -1.9337383456E-02 8.7581154020E-47
-1.9337383456E-02 1.9337383456E-02 8.7581154020E-47
1.5802994241E-04 1.5802994241E-04 8.7581154020E-47
-1.5802994241E-04 -1.5802994241E-04 8.7581154020E-47
fcart_3img 1.8737076165E-05 1.8737076165E-05 -0.0000000000E+00
-4.4755227032E-05 4.4755227032E-05 1.5534491672E-29
4.4755227032E-05 -4.4755227032E-05 -1.5534491672E-29
-1.8737076165E-05 -1.8737076165E-05 -0.0000000000E+00
1.8835930442E-02 -1.8835930442E-02 -0.0000000000E+00
-1.8835930442E-02 1.8835930442E-02 -0.0000000000E+00
1.5224601955E-04 1.5224601955E-04 -0.0000000000E+00
-1.5224601955E-04 -1.5224601955E-04 -0.0000000000E+00
- fftalg 312
imgmov 6
ionmov 2
ixc -101130
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 2.60000000E+01
mixesimgf -5.90000000E+01 8.00000000E+01 -2.00000000E+01
P mkmem 1
natom 8
nband 32
ndynimage 3
ngfft 50 50 50
ngfftdg 80 80 80
nimage 3
nkpt 2
nblock_lobpcg 16
- npband 2
- npimage 3
- np_spkpt 4
nspden 2
nsppol 2
nstep 20
nsym 8
ntimimage 6
ntypat 2
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1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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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 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 1.000000 1.000000
1.000000 1.000000
occ_2img 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 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
1.000000 0.975000
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 1.000000 1.000000 1.000000
1.000000 1.000000 1.000000 1.000000 1.000000 1.000000
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1.000000 1.000000
occ_3img 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 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
1.000000 0.950000
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 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
1.000000 1.000000
occopt 0
optforces 1
paral_kgb 1
pawecutdg 4.00000000E+01 Hartree
prtden 0
prtebands 0
prteig 0
prtgsr 0
prtvol 1
prtwf 0
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 65
strten 4.4918222887E-05 4.4918222887E-05 8.5953555148E-05
0.0000000000E+00 0.0000000000E+00 1.8927552455E-05
strten_2img 4.5765729739E-05 4.5765729739E-05 8.6257978364E-05
0.0000000000E+00 0.0000000000E+00 1.7927159634E-05
strten_3img 4.6615725265E-05 4.6615725265E-05 8.6574563235E-05
0.0000000000E+00 0.0000000000E+00 1.6927877867E-05
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
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
tnons 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 -0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 -0.0000000
0.5000000 0.5000000 0.0000000 0.0000000 0.0000000 -0.0000000
toldff 1.00000000E-06
tolimg 5.00000000E-06 Hartree
tolmxf 1.00000000E-05
tolwfr_diago 1.00000000E-30
typat 1 1 1 1 2 2 2 2
useylm 1
wfoptalg 114
wtk 0.50000 0.50000
xangst -1.9651420361E-01 -1.9651420361E-01 -5.0203222742E-27
1.3616782465E-01 3.3034840312E+00 3.4396518558E+00
3.3034840312E+00 1.3616782465E-01 3.4396518558E+00
3.6361660595E+00 3.6361660595E+00 5.0155102581E-27
2.9310098567E+00 5.0864199912E-01 8.9308564556E-27
5.0864199912E-01 2.9310098567E+00 -8.9412564334E-27
-1.5625515395E-01 -1.5625515395E-01 3.4396518558E+00
3.5959070098E+00 3.5959070098E+00 3.4396518558E+00
xcart -3.7135802605E-01 -3.7135802605E-01 -9.4870341970E-27
2.5731989670E-01 6.2426801033E+00 6.5000000000E+00
6.2426801033E+00 2.5731989670E-01 6.5000000000E+00
6.8713580261E+00 6.8713580261E+00 9.4779408044E-27
5.5388059220E+00 9.6119407802E-01 1.6876872833E-26
9.6119407802E-01 5.5388059220E+00 -1.6896525943E-26
-2.9527944782E-01 -2.9527944782E-01 6.5000000000E+00
6.7952794479E+00 6.7952794479E+00 6.5000000000E+00
xred -2.8566002004E-02 -2.8566002004E-02 -7.2977186131E-28
1.9793838207E-02 4.8020616180E-01 5.0000000000E-01
4.8020616180E-01 1.9793838207E-02 5.0000000000E-01
5.2856600201E-01 5.2856600201E-01 7.2907236957E-28
4.2606199400E-01 7.3938006002E-02 1.2982209872E-27
7.3938006002E-02 4.2606199400E-01 -1.2997327648E-27
-2.2713803679E-02 -2.2713803679E-02 5.0000000000E-01
5.2271380368E-01 5.2271380368E-01 5.0000000000E-01
znucl 11.00000 53.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Specification of an extensible and portable file format for electronic structure and crystallographic data
- X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,
- Comput. Material Science 43, 1056 (2008).
- Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008
-
- [2] 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
-
- [3] 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
-
- [4] Large scale ab initio calculations based on three levels of parallelization
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
- Strong suggestion to cite this paper in your publications.
- This paper is also available at http://www.arxiv.org/abs/0707.3405
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
-
- [5] 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
-
- [6] 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
-
- [7] 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= 190.2 wall= 190.5
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 4569.8 wall= 4570.2
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