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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h15 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t22/t22.abi
- output file -> t22.abo
- root for input files -> t22i
- root for output files -> t22o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Na.xml
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/I.xml
DATASET 1 : space group Cm m m (# 65); Bravais oC (1-face-center ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 2 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 24 mpssoang = 2 mqgrid = 3001
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 = 542 nfft = 13824 nkpt = 1
nimage = 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 40 nfftf = 64000
================================================================================
P This job should need less than 32.592 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.531 Mbytes ; DEN or POT disk file : 0.979 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.3000000000E+01 1.3000000000E+01 1.3000000000E+01 Bohr
amu 2.29897680E+01 1.26904470E+02
cellcharge1 0.0000000000E+00
cellcharge_2img1 2.5000000000E-02
cellcharge_3img1 5.0000000000E-02
diemac 2.00000000E+00
ecut 3.00000000E+00 Hartree
- fftalg 512
imgmov 6
ionmov 2
ixc -101130
jdtset 1
kpt 5.00000000E-01 0.00000000E+00 2.50000000E-01
kptrlatt 1 1 0 -1 1 0 0 0 2
kptrlen 1.83847763E+01
mixesimgf -5.90000000E+01 8.00000000E+01 -2.00000000E+01
P mkmem 1
natom 8
nband 32
ndtset 1
ndynimage 3
ngfft 24 24 24
ngfftdg 40 40 40
nimage 3
nkpt 1
nspden 2
nsppol 2
nstep 4
nsym 8
ntimimage 3
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
pawecutdg 1.00000000E+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
typat 1 1 1 1 2 2 2 2
useylm 1
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, jdtset= 1.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 8, nkpt: 1, mband: 32, nsppol: 2, nspinor: 1, nspden: 2, mpw: 542, }
cutoff_energies: {ecut: 3.0, pawecutdg: 10.0, }
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: 0, }
...
================================================================================
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= 24 24 24
ecut(hartree)= 3.000 => boxcut(ratio)= 2.36778
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.204802 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 10.000 => boxcut(ratio)= 2.16148
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Na.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Na.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_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/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/I.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/I.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_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= 542 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 542 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 542.000 542.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 4, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -213.96262611385 -2.140E+02 4.409E-01 7.441E+02 4.369E-02 4.369E-02
ETOT 2 -190.50127389922 2.346E+01 6.810E-03 5.022E+01 6.810E-02 5.082E-02
ETOT 3 -189.77671644675 7.246E-01 3.493E-03 2.360E+00 1.026E-01 5.181E-02
ETOT 4 -189.66592519232 1.108E-01 8.347E-04 8.628E-02 4.282E-02 4.866E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84410115E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84410115E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.84586076E-02 sigma(2 1)= -6.30383888E-06
scprqt: WARNING -
nstep= 4 was not enough SCF cycles to converge;
maximum force difference= 4.282E-02 exceeds toldff= 1.000E-06
--- !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: 1.108E-01, res2: 8.628E-02, residm: 8.347E-04, diffor: 4.282E-02, }
etotal : -1.89665925E+02
entropy : 0.00000000E+00
fermie : -1.05176297E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.84410115E-02, -6.30383888E-06, 0.00000000E+00, ]
- [ -6.30383888E-06, 1.84410115E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.84586076E-02, ]
pressure_GPa: -5.4273E+02
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
- [ -8.99108205E-03, -8.99108205E-03, -0.00000000E+00, ]
- [ 4.24338628E-03, -4.24338628E-03, -0.00000000E+00, ]
- [ -4.24338628E-03, 4.24338628E-03, -0.00000000E+00, ]
- [ 8.99108205E-03, 8.99108205E-03, -0.00000000E+00, ]
- [ 4.86587964E-02, -4.86587964E-02, -0.00000000E+00, ]
- [ -4.86587964E-02, 4.86587964E-02, -0.00000000E+00, ]
- [ -9.82564702E-03, -9.82564702E-03, 6.51563806E-23, ]
- [ 9.82564702E-03, 9.82564702E-03, -6.51563806E-23, ]
force_length_stats: {min: 6.00105443E-03, max: 6.88139297E-02, mean: 2.53564644E-02, }
...
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 2.643698 2.643698 5.287396 -0.000000
2 1.60199 2.622346 2.622346 5.244692 0.000000
3 1.60199 2.622346 2.622346 5.244692 0.000000
4 1.60199 2.643698 2.643698 5.287396 -0.000000
5 2.30022 1.975217 1.975217 3.950434 0.000000
6 2.30022 1.975217 1.975217 3.950434 0.000000
7 2.30022 1.909165 1.909165 3.818330 -0.000000
8 2.30022 1.909165 1.909165 3.818330 -0.000000
---------------------------------------------------------------------
Sum: 18.300852 18.300852 36.601704 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 = -0.123181643464027
Compensation charge over fine fft grid = 0.020378810845860
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-3.11629 0.42218 0.00056 0.00000 0.00056 -0.00006 0.00000 -0.00006
0.42218 -0.05274 -0.00009 0.00000 -0.00009 0.00001 0.00000 0.00001
0.00056 -0.00009 -3.48352 0.00000 0.00000 0.31016 0.00000 -0.00000
0.00000 0.00000 0.00000 -3.48337 0.00000 0.00000 0.31014 0.00000
0.00056 -0.00009 0.00000 0.00000 -3.48352 -0.00000 0.00000 0.31016
-0.00006 0.00001 0.31016 0.00000 -0.00000 -0.02687 0.00000 0.00000
0.00000 0.00000 0.00000 0.31014 0.00000 0.00000 -0.02687 0.00000
-0.00006 0.00001 -0.00000 0.00000 0.31016 0.00000 0.00000 -0.02687
Atom # 1 - Spin component 2
-3.11629 0.42218 0.00056 0.00000 0.00056 -0.00006 0.00000 -0.00006
0.42218 -0.05274 -0.00009 0.00000 -0.00009 0.00001 0.00000 0.00001
0.00056 -0.00009 -3.48352 0.00000 0.00000 0.31016 0.00000 -0.00000
0.00000 0.00000 0.00000 -3.48337 0.00000 0.00000 0.31014 0.00000
0.00056 -0.00009 0.00000 0.00000 -3.48352 -0.00000 0.00000 0.31016
-0.00006 0.00001 0.31016 0.00000 -0.00000 -0.02687 0.00000 0.00000
0.00000 0.00000 0.00000 0.31014 0.00000 0.00000 -0.02687 0.00000
-0.00006 0.00001 -0.00000 0.00000 0.31016 0.00000 0.00000 -0.02687
Atom # 8 - Spin component 1
-1.04847 2.47846 0.00020 0.00000 0.00020 -0.00078 0.00000 -0.00078
2.47846 -7.44365 -0.00043 0.00000 -0.00043 0.00174 0.00000 0.00174
0.00020 -0.00043 -0.33181 0.00000 -0.00001 1.34336 0.00000 0.00006
0.00000 0.00000 0.00000 -0.33182 0.00000 0.00000 1.34344 0.00000
0.00020 -0.00043 -0.00001 0.00000 -0.33181 0.00006 0.00000 1.34336
-0.00078 0.00174 1.34336 0.00000 0.00006 -6.54466 0.00000 -0.00026
0.00000 0.00000 0.00000 1.34344 0.00000 0.00000 -6.54507 0.00000
-0.00078 0.00174 0.00006 0.00000 1.34336 -0.00026 0.00000 -6.54466
Atom # 8 - Spin component 2
-1.04847 2.47846 0.00020 0.00000 0.00020 -0.00078 0.00000 -0.00078
2.47846 -7.44365 -0.00043 0.00000 -0.00043 0.00174 0.00000 0.00174
0.00020 -0.00043 -0.33181 0.00000 -0.00001 1.34336 0.00000 0.00006
0.00000 0.00000 0.00000 -0.33182 0.00000 0.00000 1.34344 0.00000
0.00020 -0.00043 -0.00001 0.00000 -0.33181 0.00006 0.00000 1.34336
-0.00078 0.00174 1.34336 0.00000 0.00006 -6.54466 0.00000 -0.00026
0.00000 0.00000 0.00000 1.34344 0.00000 0.00000 -6.54507 0.00000
-0.00078 0.00174 0.00006 0.00000 1.34336 -0.00026 0.00000 -6.54466
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.89948 0.36985 -0.00056 0.00000 -0.00056 -0.00381 0.00000 -0.00381
0.36985 0.54603 -0.01339 0.00000 -0.01339 -0.06918 0.00000 -0.06918
-0.00056 -0.01339 1.19649 0.00000 0.00079 7.40425 0.00000 0.00265
0.00000 0.00000 0.00000 1.19816 0.00000 0.00000 7.40655 0.00000
-0.00056 -0.01339 0.00079 0.00000 1.19649 0.00265 0.00000 7.40425
-0.00381 -0.06918 7.40425 0.00000 0.00265 45.83304 0.00000 0.00472
0.00000 0.00000 0.00000 7.40655 0.00000 0.00000 45.80190 0.00000
-0.00381 -0.06918 0.00265 0.00000 7.40425 0.00472 0.00000 45.83304
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 3 components have a value greater than 25.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Atom # 1 - Spin component 2
0.89948 0.36985 -0.00056 0.00000 -0.00056 -0.00381 0.00000 -0.00381
0.36985 0.54603 -0.01339 0.00000 -0.01339 -0.06918 0.00000 -0.06918
-0.00056 -0.01339 1.19649 0.00000 0.00079 7.40425 0.00000 0.00265
0.00000 0.00000 0.00000 1.19816 0.00000 0.00000 7.40655 0.00000
-0.00056 -0.01339 0.00079 0.00000 1.19649 0.00265 0.00000 7.40425
-0.00381 -0.06918 7.40425 0.00000 0.00265 45.83304 0.00000 0.00472
0.00000 0.00000 0.00000 7.40655 0.00000 0.00000 45.80190 0.00000
-0.00381 -0.06918 0.00265 0.00000 7.40425 0.00472 0.00000 45.83304
Atom # 8 - Spin component 1
0.88975 -0.03292 -0.00343 0.00000 -0.00343 0.00042 0.00000 0.00042
-0.03292 0.00351 0.00280 0.00000 0.00280 -0.00003 0.00000 -0.00003
-0.00343 0.00280 0.80003 0.00000 0.00262 0.00199 0.00000 -0.00010
0.00000 0.00000 0.00000 0.81703 0.00000 0.00000 0.00147 0.00000
-0.00343 0.00280 0.00262 0.00000 0.80003 -0.00010 0.00000 0.00199
0.00042 -0.00003 0.00199 0.00000 -0.00010 0.00074 0.00000 -0.00006
0.00000 0.00000 0.00000 0.00147 0.00000 0.00000 0.00117 0.00000
0.00042 -0.00003 -0.00010 0.00000 0.00199 -0.00006 0.00000 0.00074
Atom # 8 - Spin component 2
0.88975 -0.03292 -0.00343 0.00000 -0.00343 0.00042 0.00000 0.00042
-0.03292 0.00351 0.00280 0.00000 0.00280 -0.00003 0.00000 -0.00003
-0.00343 0.00280 0.80003 0.00000 0.00262 0.00199 0.00000 -0.00010
0.00000 0.00000 0.00000 0.81703 0.00000 0.00000 0.00147 0.00000
-0.00343 0.00280 0.00262 0.00000 0.80003 -0.00010 0.00000 0.00199
0.00042 -0.00003 0.00199 0.00000 -0.00010 0.00074 0.00000 -0.00006
0.00000 0.00000 0.00000 0.00147 0.00000 0.00000 0.00117 0.00000
0.00042 -0.00003 -0.00010 0.00000 0.00199 -0.00006 0.00000 0.00074
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.149E-05; max= 83.471E-05
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= 2.6869E-01; max dE/dt= 6.3256E-01; dE/dt below (all hartree)
1 0.116884066643 0.116884066643 0.000000000000
2 -0.055164021652 0.055164021652 0.000000000000
3 0.055164021652 -0.055164021652 0.000000000000
4 -0.116884066643 -0.116884066643 0.000000000000
5 -0.632564352744 0.632564352744 0.000000000000
6 0.632564352744 -0.632564352744 0.000000000000
7 0.127733411212 0.127733411212 -0.000000000000
8 -0.127733411212 -0.127733411212 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 -0.00899108204949 -0.00899108204949 -0.00000000000000
2 0.00424338628090 -0.00424338628090 -0.00000000000000
3 -0.00424338628090 0.00424338628090 -0.00000000000000
4 0.00899108204949 0.00899108204949 -0.00000000000000
5 0.04865879636494 -0.04865879636494 -0.00000000000000
6 -0.04865879636494 0.04865879636494 -0.00000000000000
7 -0.00982564701629 -0.00982564701629 0.00000000000000
8 0.00982564701629 0.00982564701629 -0.00000000000000
frms,max,avg= 2.0668284E-02 4.8658796E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.46233998931524 -0.46233998931524 -0.00000000000000
2 0.21820367748532 -0.21820367748532 -0.00000000000000
3 -0.21820367748532 0.21820367748532 -0.00000000000000
4 0.46233998931524 0.46233998931524 -0.00000000000000
5 2.50213570153558 -2.50213570153558 -0.00000000000000
6 -2.50213570153558 2.50213570153558 -0.00000000000000
7 -0.50525504177628 -0.50525504177628 0.00000000000000
8 0.50525504177628 0.50525504177628 -0.00000000000000
frms,max,avg= 1.0628058E+00 2.5021357E+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) = -0.10518 Average Vxc (hartree)= -0.28318
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-3.73309 -3.72896 -3.70871 -3.69655 -0.92992 -0.92195 -0.91227 -0.89608
-0.87398 -0.87214 -0.86656 -0.85318 -0.84573 -0.84085 -0.83139 -0.82238
-0.52923 -0.51688 -0.51447 -0.50793 -0.19542 -0.19489 -0.18867 -0.17822
-0.16612 -0.15936 -0.14758 -0.14498 -0.14432 -0.13633 -0.13484 -0.10518
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-3.73309 -3.72896 -3.70871 -3.69655 -0.92992 -0.92195 -0.91227 -0.89608
-0.87398 -0.87214 -0.86656 -0.85318 -0.84573 -0.84085 -0.83139 -0.82238
-0.52923 -0.51688 -0.51447 -0.50793 -0.19542 -0.19489 -0.18867 -0.17822
-0.16612 -0.15936 -0.14758 -0.14498 -0.14432 -0.13633 -0.13484 -0.10518
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.22859176699877E+01
hartree : 3.67354905943651E+01
xc : -3.15023664725928E+01
Ewald energy : -1.12290312699648E+02
psp_core : 1.17964436789057E+01
local_psp : -1.13022770282442E+02
spherical_terms : -3.38333541818788E+01
total_energy : -1.89830951693303E+02
total_energy_eV : -5.16556289503559E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.85963065111022E+01
Ewald energy : -1.12290312699648E+02
psp_core : 1.17964436789057E+01
xc_dc : -3.43349156424664E+01
spherical_terms : 3.75916598199418E+00
total_energy_dc : -1.89665925192317E+02
total_energy_dc_eV : -5.16107229557019E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84410115E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84410115E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.84586076E-02 sigma(2 1)= -6.30383888E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.4273E+02 GPa]
- sigma(1 1)= 5.42553199E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.42553199E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.43070894E+02 sigma(2 1)= -1.85465312E-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= 24 24 24
ecut(hartree)= 3.000 => boxcut(ratio)= 2.36778
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.204802 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 10.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 542 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 542 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 542.000 542.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 2, }
solver: {iscf: 17, nstep: 4, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -213.96415815341 -2.140E+02 4.409E-01 7.441E+02 4.373E-02 4.373E-02
ETOT 2 -190.49993582954 2.346E+01 6.802E-03 5.022E+01 6.822E-02 5.093E-02
ETOT 3 -189.77330786826 7.266E-01 3.542E-03 2.359E+00 1.029E-01 5.197E-02
ETOT 4 -189.66315498766 1.102E-01 8.761E-04 8.314E-02 4.330E-02 4.795E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84412409E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84412409E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.84592917E-02 sigma(2 1)= -5.92262423E-06
scprqt: WARNING -
nstep= 4 was not enough SCF cycles to converge;
maximum force difference= 4.330E-02 exceeds toldff= 1.000E-06
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 2, }
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: 1.102E-01, res2: 8.314E-02, residm: 8.761E-04, diffor: 4.330E-02, }
etotal : -1.89663155E+02
entropy : 0.00000000E+00
fermie : -1.04975047E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.84412409E-02, -5.92262423E-06, 0.00000000E+00, ]
- [ -5.92262423E-06, 1.84412409E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.84592917E-02, ]
pressure_GPa: -5.4274E+02
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
- [ -8.67235575E-03, -8.67235575E-03, -0.00000000E+00, ]
- [ 4.29142320E-03, -4.29142320E-03, -0.00000000E+00, ]
- [ -4.29142320E-03, 4.29142320E-03, -0.00000000E+00, ]
- [ 8.67235575E-03, 8.67235575E-03, -0.00000000E+00, ]
- [ 4.79532337E-02, -4.79532337E-02, -0.00000000E+00, ]
- [ -4.79532337E-02, 4.79532337E-02, -0.00000000E+00, ]
- [ -9.99648580E-03, -9.99648580E-03, -0.00000000E+00, ]
- [ 9.99648580E-03, 9.99648580E-03, -0.00000000E+00, ]
force_length_stats: {min: 6.06898889E-03, max: 6.78161134E-02, mean: 2.50717078E-02, }
...
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 2.643662 2.643690 5.287352 -0.000028
2 1.60199 2.622293 2.622286 5.244579 0.000007
3 1.60199 2.622293 2.622286 5.244579 0.000007
4 1.60199 2.643662 2.643690 5.287352 -0.000028
5 2.30022 1.969834 1.975404 3.945238 -0.005570
6 2.30022 1.969834 1.975404 3.945238 -0.005570
7 2.30022 1.910549 1.911189 3.821738 -0.000640
8 2.30022 1.910549 1.911189 3.821738 -0.000640
---------------------------------------------------------------------
Sum: 18.292675 18.305139 36.597813 -0.012464
Total magnetization (from the atomic spheres): -0.012464
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 = -0.122483905342416
Compensation charge over fine fft grid = 0.020115843305489
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-3.11627 0.42218 0.00056 0.00000 0.00056 -0.00006 0.00000 -0.00006
0.42218 -0.05274 -0.00009 0.00000 -0.00009 0.00001 0.00000 0.00001
0.00056 -0.00009 -3.48347 0.00000 0.00000 0.31015 0.00000 -0.00000
0.00000 0.00000 0.00000 -3.48333 0.00000 0.00000 0.31014 0.00000
0.00056 -0.00009 0.00000 0.00000 -3.48347 -0.00000 0.00000 0.31015
-0.00006 0.00001 0.31015 0.00000 -0.00000 -0.02687 0.00000 0.00000
0.00000 0.00000 0.00000 0.31014 0.00000 0.00000 -0.02687 0.00000
-0.00006 0.00001 -0.00000 0.00000 0.31015 0.00000 0.00000 -0.02687
Atom # 1 - Spin component 2
-3.11627 0.42218 0.00056 0.00000 0.00056 -0.00006 0.00000 -0.00006
0.42218 -0.05274 -0.00009 0.00000 -0.00009 0.00001 0.00000 0.00001
0.00056 -0.00009 -3.48348 0.00000 0.00000 0.31015 0.00000 -0.00000
0.00000 0.00000 0.00000 -3.48333 0.00000 0.00000 0.31014 0.00000
0.00056 -0.00009 0.00000 0.00000 -3.48348 -0.00000 0.00000 0.31015
-0.00006 0.00001 0.31015 0.00000 -0.00000 -0.02687 0.00000 0.00000
0.00000 0.00000 0.00000 0.31014 0.00000 0.00000 -0.02687 0.00000
-0.00006 0.00001 -0.00000 0.00000 0.31015 0.00000 0.00000 -0.02687
Atom # 8 - Spin component 1
-1.04828 2.47792 0.00019 0.00000 0.00019 -0.00077 0.00000 -0.00077
2.47792 -7.44210 -0.00042 0.00000 -0.00042 0.00172 0.00000 0.00172
0.00019 -0.00042 -0.33179 0.00000 -0.00001 1.34321 0.00000 0.00006
0.00000 0.00000 0.00000 -0.33180 0.00000 0.00000 1.34330 0.00000
0.00019 -0.00042 -0.00001 0.00000 -0.33179 0.00006 0.00000 1.34321
-0.00077 0.00172 1.34321 0.00000 0.00006 -6.54384 0.00000 -0.00024
0.00000 0.00000 0.00000 1.34330 0.00000 0.00000 -6.54428 0.00000
-0.00077 0.00172 0.00006 0.00000 1.34321 -0.00024 0.00000 -6.54384
Atom # 8 - Spin component 2
-1.04824 2.47784 0.00019 0.00000 0.00019 -0.00077 0.00000 -0.00077
2.47784 -7.44195 -0.00042 0.00000 -0.00042 0.00173 0.00000 0.00173
0.00019 -0.00042 -0.33177 0.00000 -0.00001 1.34315 0.00000 0.00004
0.00000 0.00000 0.00000 -0.33179 0.00000 0.00000 1.34326 0.00000
0.00019 -0.00042 -0.00001 0.00000 -0.33177 0.00004 0.00000 1.34315
-0.00077 0.00173 1.34315 0.00000 0.00004 -6.54361 0.00000 -0.00018
0.00000 0.00000 0.00000 1.34326 0.00000 0.00000 -6.54413 0.00000
-0.00077 0.00173 0.00004 0.00000 1.34315 -0.00018 0.00000 -6.54361
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.89947 0.36977 -0.00056 0.00000 -0.00056 -0.00383 0.00000 -0.00383
0.36977 0.54462 -0.01352 0.00000 -0.01352 -0.06976 0.00000 -0.06976
-0.00056 -0.01352 1.19648 0.00000 0.00077 7.40417 0.00000 0.00256
0.00000 0.00000 0.00000 1.19817 0.00000 0.00000 7.40655 0.00000
-0.00056 -0.01352 0.00077 0.00000 1.19648 0.00256 0.00000 7.40417
-0.00383 -0.06976 7.40417 0.00000 0.00256 45.83249 0.00000 0.00430
0.00000 0.00000 0.00000 7.40655 0.00000 0.00000 45.80169 0.00000
-0.00383 -0.06976 0.00256 0.00000 7.40417 0.00430 0.00000 45.83249
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 3 components have a value greater than 25.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Atom # 1 - Spin component 2
0.89948 0.36980 -0.00056 0.00000 -0.00056 -0.00382 0.00000 -0.00382
0.36980 0.54519 -0.01343 0.00000 -0.01343 -0.06934 0.00000 -0.06934
-0.00056 -0.01343 1.19650 0.00000 0.00079 7.40427 0.00000 0.00264
0.00000 0.00000 0.00000 1.19816 0.00000 0.00000 7.40654 0.00000
-0.00056 -0.01343 0.00079 0.00000 1.19650 0.00264 0.00000 7.40427
-0.00382 -0.06934 7.40427 0.00000 0.00264 45.83302 0.00000 0.00466
0.00000 0.00000 0.00000 7.40654 0.00000 0.00000 45.80165 0.00000
-0.00382 -0.06934 0.00264 0.00000 7.40427 0.00466 0.00000 45.83302
Atom # 8 - Spin component 1
0.88990 -0.03301 -0.00347 0.00000 -0.00347 0.00042 0.00000 0.00042
-0.03301 0.00352 0.00280 0.00000 0.00280 -0.00003 0.00000 -0.00003
-0.00347 0.00280 0.80090 0.00000 0.00223 0.00197 0.00000 -0.00007
0.00000 0.00000 0.00000 0.81758 0.00000 0.00000 0.00142 0.00000
-0.00347 0.00280 0.00223 0.00000 0.80090 -0.00007 0.00000 0.00197
0.00042 -0.00003 0.00197 0.00000 -0.00007 0.00074 0.00000 -0.00006
0.00000 0.00000 0.00000 0.00142 0.00000 0.00000 0.00117 0.00000
0.00042 -0.00003 -0.00007 0.00000 0.00197 -0.00006 0.00000 0.00074
Atom # 8 - Spin component 2
0.88994 -0.03299 -0.00344 0.00000 -0.00344 0.00042 0.00000 0.00042
-0.03299 0.00352 0.00279 0.00000 0.00279 -0.00003 0.00000 -0.00003
-0.00344 0.00279 0.80120 0.00000 0.00238 0.00197 0.00000 -0.00007
0.00000 0.00000 0.00000 0.81828 0.00000 0.00000 0.00141 0.00000
-0.00344 0.00279 0.00238 0.00000 0.80120 -0.00007 0.00000 0.00197
0.00042 -0.00003 0.00197 0.00000 -0.00007 0.00074 0.00000 -0.00006
0.00000 0.00000 0.00000 0.00141 0.00000 0.00000 0.00117 0.00000
0.00042 -0.00003 -0.00007 0.00000 0.00197 -0.00006 0.00000 0.00074
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.570E-05; max= 87.606E-05
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= 2.6499E-01; max dE/dt= 6.2339E-01; dE/dt below (all hartree)
1 0.112740624749 0.112740624749 0.000000000000
2 -0.055788501572 0.055788501572 0.000000000000
3 0.055788501572 -0.055788501572 0.000000000000
4 -0.112740624749 -0.112740624749 0.000000000000
5 -0.623392037905 0.623392037905 0.000000000000
6 0.623392037905 -0.623392037905 0.000000000000
7 0.129954315426 0.129954315426 0.000000000000
8 -0.129954315426 -0.129954315426 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 -0.00867235574992 -0.00867235574992 -0.00000000000000
2 0.00429142319788 -0.00429142319788 -0.00000000000000
3 -0.00429142319788 0.00429142319788 -0.00000000000000
4 0.00867235574992 0.00867235574992 -0.00000000000000
5 0.04795323368502 -0.04795323368502 -0.00000000000000
6 -0.04795323368502 0.04795323368502 -0.00000000000000
7 -0.00999648580197 -0.00999648580197 -0.00000000000000
8 0.00999648580197 0.00999648580197 -0.00000000000000
frms,max,avg= 2.0384097E-02 4.7953234E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.44595042539805 -0.44595042539805 -0.00000000000000
2 0.22067383486585 -0.22067383486585 -0.00000000000000
3 -0.22067383486585 0.22067383486585 -0.00000000000000
4 0.44595042539805 0.44595042539805 -0.00000000000000
5 2.46585421282284 -2.46585421282284 -0.00000000000000
6 -2.46585421282284 2.46585421282284 -0.00000000000000
7 -0.51403992460907 -0.51403992460907 -0.00000000000000
8 0.51403992460907 0.51403992460907 -0.00000000000000
frms,max,avg= 1.0481923E+00 2.4658542E+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) = -0.10498 Average Vxc (hartree)= -0.28311
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-3.73295 -3.72883 -3.70862 -3.69645 -0.92979 -0.92184 -0.91214 -0.89595
-0.87387 -0.87200 -0.86644 -0.85306 -0.84561 -0.84073 -0.83128 -0.82225
-0.52906 -0.51738 -0.51496 -0.50775 -0.19529 -0.19479 -0.18863 -0.17836
-0.16624 -0.15963 -0.14784 -0.14516 -0.14428 -0.13633 -0.13496 -0.10498
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-3.73296 -3.72884 -3.70863 -3.69645 -0.92981 -0.92187 -0.91217 -0.89598
-0.87390 -0.87203 -0.86647 -0.85309 -0.84565 -0.84077 -0.83131 -0.82229
-0.52911 -0.51751 -0.51509 -0.50780 -0.19536 -0.19486 -0.18871 -0.17847
-0.16632 -0.15977 -0.14795 -0.14524 -0.14437 -0.13640 -0.13507 -0.10505
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.22792713244886E+01
hartree : 3.67325900783174E+01
xc : -3.14929435678376E+01
Ewald energy : -1.12290312699648E+02
psp_core : 1.17964436789057E+01
local_psp : -1.13019030749215E+02
spherical_terms : -3.38299270320275E+01
total_energy : -1.89823908967017E+02
total_energy_eV : -5.16537125270718E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.85941206404687E+01
Ewald energy : -1.12290312699648E+02
psp_core : 1.17964436789057E+01
xc_dc : -3.43345983449981E+01
spherical_terms : 3.75943301854646E+00
total_energy_dc : -1.89663154987663E+02
total_energy_dc_eV : -5.16099691446797E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84412409E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84412409E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.84592917E-02 sigma(2 1)= -5.92262423E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.4274E+02 GPa]
- sigma(1 1)= 5.42559948E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.42559948E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.43091021E+02 sigma(2 1)= -1.74249592E-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= 24 24 24
ecut(hartree)= 3.000 => boxcut(ratio)= 2.36778
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.204802 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 10.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 542 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 542 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 542.000 542.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 3, }
solver: {iscf: 17, nstep: 4, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -213.96569019298 -2.140E+02 4.409E-01 7.442E+02 4.377E-02 4.377E-02
ETOT 2 -190.49860212759 2.347E+01 6.795E-03 5.023E+01 6.833E-02 5.104E-02
ETOT 3 -189.76991575501 7.287E-01 3.589E-03 2.357E+00 1.032E-01 5.213E-02
ETOT 4 -189.66040461163 1.095E-01 9.324E-04 8.038E-02 4.378E-02 4.725E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84414669E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84414669E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.84599625E-02 sigma(2 1)= -5.55965192E-06
scprqt: WARNING -
nstep= 4 was not enough SCF cycles to converge;
maximum force difference= 4.378E-02 exceeds toldff= 1.000E-06
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 3, }
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: 1.095E-01, res2: 8.038E-02, residm: 9.324E-04, diffor: 4.378E-02, }
etotal : -1.89660405E+02
entropy : 0.00000000E+00
fermie : -1.04770806E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.84414669E-02, -5.55965192E-06, 0.00000000E+00, ]
- [ -5.55965192E-06, 1.84414669E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.84599625E-02, ]
pressure_GPa: -5.4275E+02
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
- [ -8.35246124E-03, -8.35246124E-03, -0.00000000E+00, ]
- [ 4.34046162E-03, -4.34046162E-03, -0.00000000E+00, ]
- [ -4.34046162E-03, 4.34046162E-03, -0.00000000E+00, ]
- [ 8.35246124E-03, 8.35246124E-03, -0.00000000E+00, ]
- [ 4.72470148E-02, -4.72470148E-02, 1.30312761E-22, ]
- [ -4.72470148E-02, 4.72470148E-02, -1.30312761E-22, ]
- [ -1.01574488E-02, -1.01574488E-02, -6.51563806E-23, ]
- [ 1.01574488E-02, 1.01574488E-02, 6.51563806E-23, ]
force_length_stats: {min: 6.13833970E-03, max: 6.68173692E-02, mean: 2.47831687E-02, }
...
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 2.643626 2.643683 5.287309 -0.000057
2 1.60199 2.622239 2.622225 5.244464 0.000014
3 1.60199 2.622239 2.622225 5.244464 0.000014
4 1.60199 2.643626 2.643683 5.287309 -0.000057
5 2.30022 1.964409 1.975573 3.939982 -0.011164
6 2.30022 1.964409 1.975573 3.939982 -0.011164
7 2.30022 1.911965 1.913237 3.825203 -0.001272
8 2.30022 1.911965 1.913237 3.825203 -0.001272
---------------------------------------------------------------------
Sum: 18.284478 18.309437 36.593915 -0.024959
Total magnetization (from the atomic spheres): -0.024959
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 = -0.121773142818861
Compensation charge over fine fft grid = 0.019846835276888
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-3.11624 0.42217 0.00056 0.00000 0.00056 -0.00006 0.00000 -0.00006
0.42217 -0.05274 -0.00009 0.00000 -0.00009 0.00001 0.00000 0.00001
0.00056 -0.00009 -3.48343 0.00000 0.00000 0.31015 0.00000 -0.00000
0.00000 0.00000 0.00000 -3.48329 0.00000 0.00000 0.31013 0.00000
0.00056 -0.00009 0.00000 0.00000 -3.48343 -0.00000 0.00000 0.31015
-0.00006 0.00001 0.31015 0.00000 -0.00000 -0.02687 0.00000 0.00000
0.00000 0.00000 0.00000 0.31013 0.00000 0.00000 -0.02687 0.00000
-0.00006 0.00001 -0.00000 0.00000 0.31015 0.00000 0.00000 -0.02687
Atom # 1 - Spin component 2
-3.11625 0.42217 0.00056 0.00000 0.00056 -0.00006 0.00000 -0.00006
0.42217 -0.05274 -0.00009 0.00000 -0.00009 0.00001 0.00000 0.00001
0.00056 -0.00009 -3.48344 0.00000 0.00000 0.31015 0.00000 -0.00000
0.00000 0.00000 0.00000 -3.48330 0.00000 0.00000 0.31013 0.00000
0.00056 -0.00009 0.00000 0.00000 -3.48344 -0.00000 0.00000 0.31015
-0.00006 0.00001 0.31015 0.00000 -0.00000 -0.02687 0.00000 0.00000
0.00000 0.00000 0.00000 0.31013 0.00000 0.00000 -0.02687 0.00000
-0.00006 0.00001 -0.00000 0.00000 0.31015 0.00000 0.00000 -0.02687
Atom # 8 - Spin component 1
-1.04809 2.47736 0.00019 0.00000 0.00019 -0.00076 0.00000 -0.00076
2.47736 -7.44054 -0.00042 0.00000 -0.00042 0.00169 0.00000 0.00169
0.00019 -0.00042 -0.33176 0.00000 -0.00001 1.34306 0.00000 0.00005
0.00000 0.00000 0.00000 -0.33178 0.00000 0.00000 1.34315 0.00000
0.00019 -0.00042 -0.00001 0.00000 -0.33176 0.00005 0.00000 1.34306
-0.00076 0.00169 1.34306 0.00000 0.00005 -6.54301 0.00000 -0.00023
0.00000 0.00000 0.00000 1.34315 0.00000 0.00000 -6.54348 0.00000
-0.00076 0.00169 0.00005 0.00000 1.34306 -0.00023 0.00000 -6.54301
Atom # 8 - Spin component 2
-1.04801 2.47721 0.00019 0.00000 0.00019 -0.00077 0.00000 -0.00077
2.47721 -7.44022 -0.00042 0.00000 -0.00042 0.00172 0.00000 0.00172
0.00019 -0.00042 -0.33173 0.00000 -0.00000 1.34294 0.00000 0.00002
0.00000 0.00000 0.00000 -0.33176 0.00000 0.00000 1.34308 0.00000
0.00019 -0.00042 -0.00000 0.00000 -0.33173 0.00002 0.00000 1.34294
-0.00077 0.00172 1.34294 0.00000 0.00002 -6.54255 0.00000 -0.00010
0.00000 0.00000 0.00000 1.34308 0.00000 0.00000 -6.54318 0.00000
-0.00077 0.00172 0.00002 0.00000 1.34294 -0.00010 0.00000 -6.54255
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.89947 0.36969 -0.00057 0.00000 -0.00057 -0.00386 0.00000 -0.00386
0.36969 0.54320 -0.01364 0.00000 -0.01364 -0.07034 0.00000 -0.07034
-0.00057 -0.01364 1.19647 0.00000 0.00076 7.40410 0.00000 0.00248
0.00000 0.00000 0.00000 1.19817 0.00000 0.00000 7.40656 0.00000
-0.00057 -0.01364 0.00076 0.00000 1.19647 0.00248 0.00000 7.40410
-0.00386 -0.07034 7.40410 0.00000 0.00248 45.83194 0.00000 0.00388
0.00000 0.00000 0.00000 7.40656 0.00000 0.00000 45.80148 0.00000
-0.00386 -0.07034 0.00248 0.00000 7.40410 0.00388 0.00000 45.83194
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 3 components have a value greater than 25.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Atom # 1 - Spin component 2
0.89947 0.36974 -0.00056 0.00000 -0.00056 -0.00382 0.00000 -0.00382
0.36974 0.54436 -0.01346 0.00000 -0.01346 -0.06949 0.00000 -0.06949
-0.00056 -0.01346 1.19651 0.00000 0.00079 7.40429 0.00000 0.00263
0.00000 0.00000 0.00000 1.19816 0.00000 0.00000 7.40652 0.00000
-0.00056 -0.01346 0.00079 0.00000 1.19651 0.00263 0.00000 7.40429
-0.00382 -0.06949 7.40429 0.00000 0.00263 45.83301 0.00000 0.00460
0.00000 0.00000 0.00000 7.40652 0.00000 0.00000 45.80140 0.00000
-0.00382 -0.06949 0.00263 0.00000 7.40429 0.00460 0.00000 45.83301
Atom # 8 - Spin component 1
0.89006 -0.03311 -0.00351 0.00000 -0.00351 0.00042 0.00000 0.00042
-0.03311 0.00353 0.00280 0.00000 0.00280 -0.00003 0.00000 -0.00003
-0.00351 0.00280 0.80177 0.00000 0.00185 0.00195 0.00000 -0.00005
0.00000 0.00000 0.00000 0.81819 0.00000 0.00000 0.00137 0.00000
-0.00351 0.00280 0.00185 0.00000 0.80177 -0.00005 0.00000 0.00195
0.00042 -0.00003 0.00195 0.00000 -0.00005 0.00074 0.00000 -0.00006
0.00000 0.00000 0.00000 0.00137 0.00000 0.00000 0.00117 0.00000
0.00042 -0.00003 -0.00005 0.00000 0.00195 -0.00006 0.00000 0.00074
Atom # 8 - Spin component 2
0.89013 -0.03306 -0.00345 0.00000 -0.00345 0.00042 0.00000 0.00042
-0.03306 0.00352 0.00278 0.00000 0.00278 -0.00003 0.00000 -0.00003
-0.00345 0.00278 0.80238 0.00000 0.00214 0.00195 0.00000 -0.00004
0.00000 0.00000 0.00000 0.81957 0.00000 0.00000 0.00135 0.00000
-0.00345 0.00278 0.00214 0.00000 0.80238 -0.00004 0.00000 0.00195
0.00042 -0.00003 0.00195 0.00000 -0.00004 0.00074 0.00000 -0.00006
0.00000 0.00000 0.00000 0.00135 0.00000 0.00000 0.00117 0.00000
0.00042 -0.00003 -0.00004 0.00000 0.00195 -0.00006 0.00000 0.00074
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 21.011E-05; max= 93.243E-05
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= 2.6130E-01; max dE/dt= 6.1421E-01; dE/dt below (all hartree)
1 0.108581996126 0.108581996126 0.000000000000
2 -0.056426001114 0.056426001114 0.000000000000
3 0.056426001114 -0.056426001114 0.000000000000
4 -0.108581996126 -0.108581996126 0.000000000000
5 -0.614211192898 0.614211192898 -0.000000000000
6 0.614211192898 -0.614211192898 0.000000000000
7 0.132046834126 0.132046834126 0.000000000000
8 -0.132046834126 -0.132046834126 -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 -0.00835246124047 -0.00835246124047 -0.00000000000000
2 0.00434046162418 -0.00434046162418 -0.00000000000000
3 -0.00434046162418 0.00434046162418 -0.00000000000000
4 0.00835246124047 0.00835246124047 -0.00000000000000
5 0.04724701483828 -0.04724701483828 0.00000000000000
6 -0.04724701483828 0.04724701483828 -0.00000000000000
7 -0.01015744877890 -0.01015744877890 -0.00000000000000
8 0.01015744877890 0.01015744877890 0.00000000000000
frms,max,avg= 2.0099989E-02 4.7247015E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.42950078971815 -0.42950078971815 -0.00000000000000
2 0.22319549192187 -0.22319549192187 -0.00000000000000
3 -0.22319549192187 0.22319549192187 -0.00000000000000
4 0.42950078971815 0.42950078971815 -0.00000000000000
5 2.42953898265821 -2.42953898265821 0.00000000000000
6 -2.42953898265821 2.42953898265821 -0.00000000000000
7 -0.52231697298052 -0.52231697298052 -0.00000000000000
8 0.52231697298052 0.52231697298052 0.00000000000000
frms,max,avg= 1.0335829E+00 2.4295390E+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) = -0.10477 Average Vxc (hartree)= -0.28303
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-3.73281 -3.72871 -3.70852 -3.69634 -0.92966 -0.92173 -0.91202 -0.89582
-0.87375 -0.87186 -0.86632 -0.85294 -0.84548 -0.84061 -0.83117 -0.82213
-0.52890 -0.51789 -0.51546 -0.50758 -0.19516 -0.19469 -0.18858 -0.17850
-0.16636 -0.15991 -0.14810 -0.14533 -0.14423 -0.13633 -0.13508 -0.10477
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-3.73283 -3.72873 -3.70854 -3.69635 -0.92971 -0.92178 -0.91207 -0.89588
-0.87381 -0.87191 -0.86637 -0.85301 -0.84555 -0.84068 -0.83123 -0.82220
-0.52900 -0.51816 -0.51572 -0.50767 -0.19529 -0.19483 -0.18874 -0.17872
-0.16652 -0.16019 -0.14833 -0.14550 -0.14440 -0.13646 -0.13530 -0.10491
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.22726189758776E+01
hartree : 3.67296902669872E+01
xc : -3.14835047394956E+01
Ewald energy : -1.12290312699648E+02
psp_core : 1.17964436789057E+01
local_psp : -1.13015300457295E+02
spherical_terms : -3.38264765722662E+01
total_energy : -1.89816841546934E+02
total_energy_eV : -5.16517893842643E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.85919523044386E+01
Ewald energy : -1.12290312699648E+02
psp_core : 1.17964436789057E+01
xc_dc : -3.43342838777124E+01
spherical_terms : 3.75970059126567E+00
total_energy_dc : -1.89660404611628E+02
total_energy_dc_eV : -5.16092207292993E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84414669E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84414669E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.84599625E-02 sigma(2 1)= -5.55965192E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.4275E+02 GPa]
- sigma(1 1)= 5.42566597E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.42566597E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.43110755E+02 sigma(2 1)= -1.63570579E-01
------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES:
Moving images of the cell...
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 3, }
comment : Linear combination of ground state results
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -1.89554720E+02
entropy : 0.00000000E+00
fermie : -9.71861134E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.84502559E-02, 9.30959355E-06, 0.00000000E+00, ]
- [ 9.30959355E-06, 1.84502559E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.84862400E-02, ]
pressure_GPa: -5.4318E+02
cartesian_forces: # hartree/bohr
- [ 3.73460574E-03, 3.73460574E-03, 0.00000000E+00, ]
- [ 6.14483277E-03, -6.14483277E-03, 0.00000000E+00, ]
- [ -6.14483277E-03, 6.14483277E-03, 0.00000000E+00, ]
- [ -3.73460574E-03, -3.73460574E-03, 0.00000000E+00, ]
- [ 2.04494125E-02, -2.04494125E-02, -2.60625522E-21, ]
- [ -2.04494125E-02, 2.04494125E-02, 2.60625522E-21, ]
- [ -1.68567146E-02, -1.68567146E-02, -2.54109884E-21, ]
- [ 1.68567146E-02, 1.68567146E-02, 2.54109884E-21, ]
force_length_stats: {min: 5.28153008E-03, max: 2.89198365E-02, mean: 1.66826167E-02, }
...
================================================================================
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= 24 24 24
ecut(hartree)= 3.000 => boxcut(ratio)= 2.36778
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.204802 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 10.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 542 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 542 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 542.000 542.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 1, }
solver: {iscf: 17, nstep: 4, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -187.97626723667 -1.880E+02 2.303E+00 7.988E-01 3.355E-02 3.355E-02
ETOT 2 -189.71698815446 -1.741E+00 3.243E-05 6.088E-01 5.989E-02 3.077E-02
ETOT 3 -189.68052644610 3.646E-02 1.184E-04 1.492E-01 1.369E-02 3.238E-02
ETOT 4 -189.67463153170 5.895E-03 6.581E-05 6.581E-02 3.708E-03 2.867E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84681192E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84681192E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.84751264E-02 sigma(2 1)= -2.28503104E-06
scprqt: WARNING -
nstep= 4 was not enough SCF cycles to converge;
maximum force difference= 3.708E-03 exceeds toldff= 1.000E-06
--- !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: 5.895E-03, res2: 6.581E-02, residm: 6.581E-05, diffor: 3.708E-03, }
etotal : -1.89674632E+02
entropy : 0.00000000E+00
fermie : -1.07262584E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.84681192E-02, -2.28503104E-06, 0.00000000E+00, ]
- [ -2.28503104E-06, 1.84681192E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.84751264E-02, ]
pressure_GPa: -5.4342E+02
xred :
- [ -3.0576E-02, -3.0576E-02, -6.5435E-31, Na]
- [ 2.0324E-02, 4.7968E-01, 5.0000E-01, Na]
- [ 4.7968E-01, 2.0324E-02, 5.0000E-01, Na]
- [ 5.3058E-01, 5.3058E-01, -6.5435E-31, Na]
- [ 4.2157E-01, 7.8427E-02, -2.0048E-22, I]
- [ 7.8427E-02, 4.2157E-01, 2.0048E-22, I]
- [ -2.2610E-02, -2.2610E-02, 5.0000E-01, I]
- [ 5.2261E-01, 5.2261E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -1.35139660E-02, -1.35139660E-02, -0.00000000E+00, ]
- [ 2.84941950E-03, -2.84941950E-03, -0.00000000E+00, ]
- [ -2.84941950E-03, 2.84941950E-03, -0.00000000E+00, ]
- [ 1.35139660E-02, 1.35139660E-02, -0.00000000E+00, ]
- [ 2.86710916E-02, -2.86710916E-02, -5.09034223E-25, ]
- [ -2.86710916E-02, 2.86710916E-02, 5.09034223E-25, ]
- [ 5.00437332E-03, 5.00437332E-03, -0.00000000E+00, ]
- [ -5.00437332E-03, -5.00437332E-03, -0.00000000E+00, ]
force_length_stats: {min: 4.02968771E-03, max: 4.05470466E-02, mean: 1.76914052E-02, }
...
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 2.610677 2.610677 5.221354 0.000000
2 1.60199 2.622759 2.622759 5.245518 -0.000000
3 1.60199 2.622759 2.622759 5.245518 -0.000000
4 1.60199 2.610677 2.610677 5.221354 0.000000
5 2.30022 1.965529 1.965529 3.931059 -0.000000
6 2.30022 1.965529 1.965529 3.931059 -0.000000
7 2.30022 1.961784 1.961784 3.923568 -0.000000
8 2.30022 1.961784 1.961784 3.923568 -0.000000
---------------------------------------------------------------------
Sum: 18.321499 18.321499 36.642997 -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 = -0.108221751372103
Compensation charge over fine fft grid = -0.018140193932818
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-3.11566 0.42206 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.42206 -0.05272 0.00003 0.00000 0.00003 -0.00000 0.00000 -0.00000
-0.00017 0.00003 -3.48240 0.00000 -0.00000 0.31004 0.00000 0.00000
0.00000 0.00000 0.00000 -3.48235 0.00000 0.00000 0.31004 0.00000
-0.00017 0.00003 -0.00000 0.00000 -3.48240 0.00000 0.00000 0.31004
0.00002 -0.00000 0.31004 0.00000 0.00000 -0.02686 0.00000 -0.00000
0.00000 0.00000 0.00000 0.31004 0.00000 0.00000 -0.02686 0.00000
0.00002 -0.00000 0.00000 0.00000 0.31004 -0.00000 0.00000 -0.02686
Atom # 1 - Spin component 2
-3.11566 0.42206 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.42206 -0.05272 0.00003 0.00000 0.00003 -0.00000 0.00000 -0.00000
-0.00017 0.00003 -3.48240 0.00000 -0.00000 0.31004 0.00000 0.00000
0.00000 0.00000 0.00000 -3.48235 0.00000 0.00000 0.31004 0.00000
-0.00017 0.00003 -0.00000 0.00000 -3.48240 0.00000 0.00000 0.31004
0.00002 -0.00000 0.31004 0.00000 0.00000 -0.02686 0.00000 -0.00000
0.00000 0.00000 0.00000 0.31004 0.00000 0.00000 -0.02686 0.00000
0.00002 -0.00000 0.00000 0.00000 0.31004 -0.00000 0.00000 -0.02686
Atom # 8 - Spin component 1
-1.04426 2.46638 0.00006 0.00000 0.00006 -0.00027 0.00000 -0.00027
2.46638 -7.40972 -0.00015 0.00000 -0.00015 0.00072 0.00000 0.00072
0.00006 -0.00015 -0.33124 0.00000 -0.00002 1.33989 0.00000 0.00009
0.00000 0.00000 0.00000 -0.33131 0.00000 0.00000 1.34022 0.00000
0.00006 -0.00015 -0.00002 0.00000 -0.33124 0.00009 0.00000 1.33989
-0.00027 0.00072 1.33989 0.00000 0.00009 -6.52601 0.00000 -0.00041
0.00000 0.00000 0.00000 1.34022 0.00000 0.00000 -6.52752 0.00000
-0.00027 0.00072 0.00009 0.00000 1.33989 -0.00041 0.00000 -6.52601
Atom # 8 - Spin component 2
-1.04426 2.46638 0.00006 0.00000 0.00006 -0.00027 0.00000 -0.00027
2.46638 -7.40972 -0.00015 0.00000 -0.00015 0.00072 0.00000 0.00072
0.00006 -0.00015 -0.33124 0.00000 -0.00002 1.33989 0.00000 0.00009
0.00000 0.00000 0.00000 -0.33131 0.00000 0.00000 1.34022 0.00000
0.00006 -0.00015 -0.00002 0.00000 -0.33124 0.00009 0.00000 1.33989
-0.00027 0.00072 1.33989 0.00000 0.00009 -6.52601 0.00000 -0.00041
0.00000 0.00000 0.00000 1.34022 0.00000 0.00000 -6.52752 0.00000
-0.00027 0.00072 0.00009 0.00000 1.33989 -0.00041 0.00000 -6.52601
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.89929 0.36701 -0.00036 0.00000 -0.00036 -0.00229 0.00000 -0.00229
0.36701 0.50725 -0.00887 0.00000 -0.00887 -0.03846 0.00000 -0.03846
-0.00036 -0.00887 1.19678 0.00000 0.00089 7.40485 0.00000 0.00312
0.00000 0.00000 0.00000 1.19810 0.00000 0.00000 7.40554 0.00000
-0.00036 -0.00887 0.00089 0.00000 1.19678 0.00312 0.00000 7.40485
-0.00229 -0.03846 7.40485 0.00000 0.00312 45.82990 0.00000 0.00743
0.00000 0.00000 0.00000 7.40554 0.00000 0.00000 45.79098 0.00000
-0.00229 -0.03846 0.00312 0.00000 7.40485 0.00743 0.00000 45.82990
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 3 components have a value greater than 25.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Atom # 1 - Spin component 2
0.89929 0.36701 -0.00036 0.00000 -0.00036 -0.00229 0.00000 -0.00229
0.36701 0.50725 -0.00887 0.00000 -0.00887 -0.03846 0.00000 -0.03846
-0.00036 -0.00887 1.19678 0.00000 0.00089 7.40485 0.00000 0.00312
0.00000 0.00000 0.00000 1.19810 0.00000 0.00000 7.40554 0.00000
-0.00036 -0.00887 0.00089 0.00000 1.19678 0.00312 0.00000 7.40485
-0.00229 -0.03846 7.40485 0.00000 0.00312 45.82990 0.00000 0.00743
0.00000 0.00000 0.00000 7.40554 0.00000 0.00000 45.79098 0.00000
-0.00229 -0.03846 0.00312 0.00000 7.40485 0.00743 0.00000 45.82990
Atom # 8 - Spin component 1
0.89260 -0.03479 0.00085 0.00000 0.00085 -0.00016 0.00000 -0.00016
-0.03479 0.00362 -0.00069 0.00000 -0.00069 -0.00000 0.00000 -0.00000
0.00085 -0.00069 0.82723 0.00000 0.00158 0.00088 0.00000 -0.00009
0.00000 0.00000 0.00000 0.84937 0.00000 0.00000 0.00005 0.00000
0.00085 -0.00069 0.00158 0.00000 0.82723 -0.00009 0.00000 0.00088
-0.00016 -0.00000 0.00088 0.00000 -0.00009 0.00073 0.00000 -0.00006
0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 0.00117 0.00000
-0.00016 -0.00000 -0.00009 0.00000 0.00088 -0.00006 0.00000 0.00073
Atom # 8 - Spin component 2
0.89260 -0.03479 0.00085 0.00000 0.00085 -0.00016 0.00000 -0.00016
-0.03479 0.00362 -0.00069 0.00000 -0.00069 -0.00000 0.00000 -0.00000
0.00085 -0.00069 0.82723 0.00000 0.00158 0.00088 0.00000 -0.00009
0.00000 0.00000 0.00000 0.84937 0.00000 0.00000 0.00005 0.00000
0.00085 -0.00069 0.00158 0.00000 0.82723 -0.00009 0.00000 0.00088
-0.00016 -0.00000 0.00088 0.00000 -0.00009 0.00073 0.00000 -0.00006
0.00000 0.00000 0.00000 0.00005 0.00000 0.00000 0.00117 0.00000
-0.00016 -0.00000 -0.00009 0.00000 0.00088 -0.00006 0.00000 0.00073
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 16.783E-06; max= 65.815E-06
reduced coordinates (array xred) for 8 atoms
-0.030576411703 -0.030576411703 -0.000000000000
0.020323658187 0.479676341816 0.500000000000
0.479676341816 0.020323658187 0.500000000000
0.530576411706 0.530576411706 -0.000000000000
0.421573031733 0.078426968270 -0.000000000000
0.078426968270 0.421573031733 0.000000000000
-0.022610457803 -0.022610457803 0.500000000000
0.522610457806 0.522610457806 0.500000000000
rms dE/dt= 1.7097E-01; max dE/dt= 3.7272E-01; dE/dt below (all hartree)
1 0.175681557864 0.175681557864 0.000000000000
2 -0.037042453544 0.037042453544 0.000000000000
3 0.037042453544 -0.037042453544 0.000000000000
4 -0.175681557864 -0.175681557864 0.000000000000
5 -0.372724190933 0.372724190933 0.000000000000
6 0.372724190933 -0.372724190933 -0.000000000000
7 -0.065056853220 -0.065056853220 0.000000000000
8 0.065056853220 0.065056853220 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.21034442251626 -0.21034442251626 -0.00000000000000
2 0.13981261719802 3.29983923865761 3.43965185583500
3 3.29983923865761 0.13981261719802 3.43965185583500
4 3.64999627837190 3.64999627837190 -0.00000000000000
5 2.90012892193830 0.53952293391734 -0.00000000000000
6 0.53952293391734 2.90012892193830 0.00000000000000
7 -0.15554420628503 -0.15554420628503 3.43965185583500
8 3.59519606214067 3.59519606214067 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.01351396598951 -0.01351396598951 -0.00000000000000
2 0.00284941950340 -0.00284941950340 -0.00000000000000
3 -0.00284941950340 0.00284941950340 -0.00000000000000
4 0.01351396598951 0.01351396598951 -0.00000000000000
5 0.02867109161021 -0.02867109161021 -0.00000000000000
6 -0.02867109161021 0.02867109161021 0.00000000000000
7 0.00500437332463 0.00500437332463 -0.00000000000000
8 -0.00500437332463 -0.00500437332463 -0.00000000000000
frms,max,avg= 1.3151817E-02 2.8671092E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.69491601309029 -0.69491601309029 -0.00000000000000
2 0.14652302976511 -0.14652302976511 -0.00000000000000
3 -0.14652302976511 0.14652302976511 -0.00000000000000
4 0.69491601309029 0.69491601309029 -0.00000000000000
5 1.47432668457010 -1.47432668457010 -0.00000000000000
6 -1.47432668457010 1.47432668457010 0.00000000000000
7 0.25733520133672 0.25733520133672 -0.00000000000000
8 -0.25733520133672 -0.25733520133672 -0.00000000000000
frms,max,avg= 6.7629356E-01 1.4743267E+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) = -0.10726 Average Vxc (hartree)= -0.28280
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-3.74212 -3.73450 -3.70174 -3.69418 -0.93018 -0.92143 -0.91489 -0.89249
-0.87478 -0.87046 -0.86062 -0.85133 -0.83806 -0.83370 -0.83155 -0.81530
-0.53290 -0.52912 -0.52621 -0.51108 -0.19832 -0.19613 -0.19245 -0.18501
-0.17191 -0.16801 -0.15612 -0.15137 -0.14821 -0.14146 -0.14065 -0.10726
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-3.74212 -3.73450 -3.70174 -3.69418 -0.93018 -0.92143 -0.91489 -0.89249
-0.87478 -0.87046 -0.86062 -0.85133 -0.83806 -0.83370 -0.83155 -0.81530
-0.53290 -0.52912 -0.52621 -0.51108 -0.19832 -0.19613 -0.19245 -0.18501
-0.17191 -0.16801 -0.15612 -0.15137 -0.14821 -0.14146 -0.14065 -0.10726
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.24792375678093E+01
hartree : 3.65803016000305E+01
xc : -3.14649680689946E+01
Ewald energy : -1.12335508254227E+02
psp_core : 1.17964436789057E+01
local_psp : -1.12571356677162E+02
spherical_terms : -3.36895757195972E+01
total_energy : -1.89205425873235E+02
total_energy_eV : -5.14854147183137E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 2, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.87270631475331E+01
Ewald energy : -1.12335508254227E+02
psp_core : 1.17964436789057E+01
xc_dc : -3.41832916001085E+01
spherical_terms : 3.77478779126260E+00
total_energy_dc : -1.89674631531700E+02
total_energy_dc_eV : -5.16130920711316E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84681192E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84681192E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.84751264E-02 sigma(2 1)= -2.28503104E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.4342E+02 GPa]
- sigma(1 1)= 5.43350733E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.43350733E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.43556893E+02 sigma(2 1)= -6.72279228E-02
--------------------------------------------------------------------------------
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= 24 24 24
ecut(hartree)= 3.000 => boxcut(ratio)= 2.36778
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.204802 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 10.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 542 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 542 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 542.000 542.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 2, }
solver: {iscf: 17, nstep: 4, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -187.98116566046 -1.880E+02 2.320E+00 7.720E-01 3.360E-02 3.360E-02
ETOT 2 -189.71307909002 -1.732E+00 3.333E-05 5.888E-01 5.803E-02 2.975E-02
ETOT 3 -189.67782167123 3.526E-02 1.195E-04 1.459E-01 1.306E-02 3.164E-02
ETOT 4 -189.67195181689 5.870E-03 6.677E-05 6.442E-02 3.527E-03 2.811E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84706782E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84706782E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.84778295E-02 sigma(2 1)= -2.81322412E-06
scprqt: WARNING -
nstep= 4 was not enough SCF cycles to converge;
maximum force difference= 3.527E-03 exceeds toldff= 1.000E-06
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 2, }
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: 5.870E-03, res2: 6.442E-02, residm: 6.677E-05, diffor: 3.527E-03, }
etotal : -1.89671952E+02
entropy : 0.00000000E+00
fermie : -1.07333516E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.84706782E-02, -2.81322412E-06, 0.00000000E+00, ]
- [ -2.81322412E-06, 1.84706782E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.84778295E-02, ]
pressure_GPa: -5.4350E+02
xred :
- [ -3.0576E-02, -3.0576E-02, -6.5435E-31, Na]
- [ 2.0324E-02, 4.7968E-01, 5.0000E-01, Na]
- [ 4.7968E-01, 2.0324E-02, 5.0000E-01, Na]
- [ 5.3058E-01, 5.3058E-01, -6.5435E-31, Na]
- [ 4.2157E-01, 7.8427E-02, -2.0048E-22, I]
- [ 7.8427E-02, 4.2157E-01, 2.0048E-22, I]
- [ -2.2610E-02, -2.2610E-02, 5.0000E-01, I]
- [ 5.2261E-01, 5.2261E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -1.33495923E-02, -1.33495923E-02, -0.00000000E+00, ]
- [ 2.84172281E-03, -2.84172281E-03, -0.00000000E+00, ]
- [ -2.84172281E-03, 2.84172281E-03, -0.00000000E+00, ]
- [ 1.33495923E-02, 1.33495923E-02, -0.00000000E+00, ]
- [ 2.81134182E-02, -2.81134182E-02, 1.01806845E-24, ]
- [ -2.81134182E-02, 2.81134182E-02, -1.01806845E-24, ]
- [ 4.91077205E-03, 4.91077205E-03, -0.00000000E+00, ]
- [ -4.91077205E-03, -4.91077205E-03, -0.00000000E+00, ]
force_length_stats: {min: 4.01880294E-03, max: 3.97583773E-02, mean: 1.74003088E-02, }
...
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 2.610646 2.610664 5.221310 -0.000018
2 1.60199 2.622740 2.622738 5.245478 0.000001
3 1.60199 2.622740 2.622738 5.245478 0.000001
4 1.60199 2.610646 2.610664 5.221310 -0.000018
5 2.30022 1.960740 1.966666 3.927406 -0.005926
6 2.30022 1.960740 1.966666 3.927406 -0.005926
7 2.30022 1.961681 1.961966 3.923647 -0.000285
8 2.30022 1.961681 1.961966 3.923647 -0.000285
---------------------------------------------------------------------
Sum: 18.311613 18.324069 36.635683 -0.012456
Total magnetization (from the atomic spheres): -0.012456
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 = -0.107106550444739
Compensation charge over fine fft grid = -0.017862421723095
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-3.11573 0.42207 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.42207 -0.05272 0.00003 0.00000 0.00003 -0.00000 0.00000 -0.00000
-0.00017 0.00003 -3.48252 0.00000 -0.00001 0.31005 0.00000 0.00000
0.00000 0.00000 0.00000 -3.48248 0.00000 0.00000 0.31005 0.00000
-0.00017 0.00003 -0.00001 0.00000 -3.48252 0.00000 0.00000 0.31005
0.00002 -0.00000 0.31005 0.00000 0.00000 -0.02686 0.00000 -0.00000
0.00000 0.00000 0.00000 0.31005 0.00000 0.00000 -0.02686 0.00000
0.00002 -0.00000 0.00000 0.00000 0.31005 -0.00000 0.00000 -0.02686
Atom # 1 - Spin component 2
-3.11574 0.42208 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.42208 -0.05272 0.00003 0.00000 0.00003 -0.00000 0.00000 -0.00000
-0.00017 0.00003 -3.48253 0.00000 -0.00001 0.31005 0.00000 0.00000
0.00000 0.00000 0.00000 -3.48248 0.00000 0.00000 0.31005 0.00000
-0.00017 0.00003 -0.00001 0.00000 -3.48253 0.00000 0.00000 0.31005
0.00002 -0.00000 0.31005 0.00000 0.00000 -0.02686 0.00000 -0.00000
0.00000 0.00000 0.00000 0.31005 0.00000 0.00000 -0.02686 0.00000
0.00002 -0.00000 0.00000 0.00000 0.31005 -0.00000 0.00000 -0.02686
Atom # 8 - Spin component 1
-1.04432 2.46653 0.00005 0.00000 0.00005 -0.00025 0.00000 -0.00025
2.46653 -7.41013 -0.00015 0.00000 -0.00015 0.00068 0.00000 0.00068
0.00005 -0.00015 -0.33125 0.00000 -0.00002 1.33995 0.00000 0.00009
0.00000 0.00000 0.00000 -0.33133 0.00000 0.00000 1.34028 0.00000
0.00005 -0.00015 -0.00002 0.00000 -0.33125 0.00009 0.00000 1.33995
-0.00025 0.00068 1.33995 0.00000 0.00009 -6.52629 0.00000 -0.00041
0.00000 0.00000 0.00000 1.34028 0.00000 0.00000 -6.52780 0.00000
-0.00025 0.00068 0.00009 0.00000 1.33995 -0.00041 0.00000 -6.52629
Atom # 8 - Spin component 2
-1.04432 2.46652 0.00005 0.00000 0.00005 -0.00025 0.00000 -0.00025
2.46652 -7.41010 -0.00015 0.00000 -0.00015 0.00068 0.00000 0.00068
0.00005 -0.00015 -0.33125 0.00000 -0.00002 1.33994 0.00000 0.00009
0.00000 0.00000 0.00000 -0.33132 0.00000 0.00000 1.34027 0.00000
0.00005 -0.00015 -0.00002 0.00000 -0.33125 0.00009 0.00000 1.33994
-0.00025 0.00068 1.33994 0.00000 0.00009 -6.52627 0.00000 -0.00041
0.00000 0.00000 0.00000 1.34027 0.00000 0.00000 -6.52776 0.00000
-0.00025 0.00068 0.00009 0.00000 1.33994 -0.00041 0.00000 -6.52627
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.89929 0.36700 -0.00037 0.00000 -0.00037 -0.00232 0.00000 -0.00232
0.36700 0.50664 -0.00900 0.00000 -0.00900 -0.03909 0.00000 -0.03909
-0.00037 -0.00900 1.19676 0.00000 0.00087 7.40475 0.00000 0.00304
0.00000 0.00000 0.00000 1.19811 0.00000 0.00000 7.40560 0.00000
-0.00037 -0.00900 0.00087 0.00000 1.19676 0.00304 0.00000 7.40475
-0.00232 -0.03909 7.40475 0.00000 0.00304 45.82948 0.00000 0.00708
0.00000 0.00000 0.00000 7.40560 0.00000 0.00000 45.79130 0.00000
-0.00232 -0.03909 0.00304 0.00000 7.40475 0.00708 0.00000 45.82948
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 3 components have a value greater than 25.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Atom # 1 - Spin component 2
0.89929 0.36701 -0.00037 0.00000 -0.00037 -0.00231 0.00000 -0.00231
0.36701 0.50694 -0.00892 0.00000 -0.00892 -0.03871 0.00000 -0.03871
-0.00037 -0.00892 1.19678 0.00000 0.00088 7.40483 0.00000 0.00311
0.00000 0.00000 0.00000 1.19811 0.00000 0.00000 7.40557 0.00000
-0.00037 -0.00892 0.00088 0.00000 1.19678 0.00311 0.00000 7.40483
-0.00231 -0.03871 7.40483 0.00000 0.00311 45.82995 0.00000 0.00738
0.00000 0.00000 0.00000 7.40557 0.00000 0.00000 45.79124 0.00000
-0.00231 -0.03871 0.00311 0.00000 7.40483 0.00738 0.00000 45.82995
Atom # 8 - Spin component 1
0.89265 -0.03480 0.00078 0.00000 0.00078 -0.00015 0.00000 -0.00015
-0.03480 0.00362 -0.00067 0.00000 -0.00067 -0.00000 0.00000 -0.00000
0.00078 -0.00067 0.82730 0.00000 0.00148 0.00087 0.00000 -0.00009
0.00000 0.00000 0.00000 0.84888 0.00000 0.00000 0.00003 0.00000
0.00078 -0.00067 0.00148 0.00000 0.82730 -0.00009 0.00000 0.00087
-0.00015 -0.00000 0.00087 0.00000 -0.00009 0.00073 0.00000 -0.00006
0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00117 0.00000
-0.00015 -0.00000 -0.00009 0.00000 0.00087 -0.00006 0.00000 0.00073
Atom # 8 - Spin component 2
0.89265 -0.03480 0.00080 0.00000 0.00080 -0.00015 0.00000 -0.00015
-0.03480 0.00362 -0.00068 0.00000 -0.00068 -0.00000 0.00000 -0.00000
0.00080 -0.00068 0.82739 0.00000 0.00155 0.00087 0.00000 -0.00009
0.00000 0.00000 0.00000 0.84927 0.00000 0.00000 0.00003 0.00000
0.00080 -0.00068 0.00155 0.00000 0.82739 -0.00009 0.00000 0.00087
-0.00015 -0.00000 0.00087 0.00000 -0.00009 0.00073 0.00000 -0.00006
0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 0.00117 0.00000
-0.00015 -0.00000 -0.00009 0.00000 0.00087 -0.00006 0.00000 0.00073
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.274E-06; max= 66.774E-06
reduced coordinates (array xred) for 8 atoms
-0.030576411703 -0.030576411703 -0.000000000000
0.020323658187 0.479676341816 0.500000000000
0.479676341816 0.020323658187 0.500000000000
0.530576411706 0.530576411706 -0.000000000000
0.421573031733 0.078426968270 -0.000000000000
0.078426968270 0.421573031733 0.000000000000
-0.022610457803 -0.022610457803 0.500000000000
0.522610457806 0.522610457806 0.500000000000
rms dE/dt= 1.6789E-01; max dE/dt= 3.6547E-01; dE/dt below (all hartree)
1 0.173544699676 0.173544699676 0.000000000000
2 -0.036942396532 0.036942396532 0.000000000000
3 0.036942396532 -0.036942396532 0.000000000000
4 -0.173544699676 -0.173544699676 0.000000000000
5 -0.365474436833 0.365474436833 -0.000000000000
6 0.365474436833 -0.365474436833 0.000000000000
7 -0.063840036616 -0.063840036616 0.000000000000
8 0.063840036616 0.063840036616 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.21034442251626 -0.21034442251626 -0.00000000000000
2 0.13981261719802 3.29983923865761 3.43965185583500
3 3.29983923865761 0.13981261719802 3.43965185583500
4 3.64999627837190 3.64999627837190 -0.00000000000000
5 2.90012892193830 0.53952293391734 -0.00000000000000
6 0.53952293391734 2.90012892193830 0.00000000000000
7 -0.15554420628503 -0.15554420628503 3.43965185583500
8 3.59519606214067 3.59519606214067 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.01334959228275 -0.01334959228275 -0.00000000000000
2 0.00284172281019 -0.00284172281019 -0.00000000000000
3 -0.00284172281019 0.00284172281019 -0.00000000000000
4 0.01334959228275 0.01334959228275 -0.00000000000000
5 0.02811341821795 -0.02811341821795 0.00000000000000
6 -0.02811341821795 0.02811341821795 -0.00000000000000
7 0.00491077204741 0.00491077204741 -0.00000000000000
8 -0.00491077204741 -0.00491077204741 -0.00000000000000
frms,max,avg= 1.2914894E-02 2.8113418E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.68646357795414 -0.68646357795414 -0.00000000000000
2 0.14612724992025 -0.14612724992025 -0.00000000000000
3 -0.14612724992025 0.14612724992025 -0.00000000000000
4 0.68646357795414 0.68646357795414 -0.00000000000000
5 1.44564996815262 -1.44564996815262 0.00000000000000
6 -1.44564996815262 1.44564996815262 -0.00000000000000
7 0.25252203054473 0.25252203054473 -0.00000000000000
8 -0.25252203054473 -0.25252203054473 -0.00000000000000
frms,max,avg= 6.6411051E-01 1.4456500E+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) = -0.10733 Average Vxc (hartree)= -0.28271
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-3.74194 -3.73438 -3.70195 -3.69432 -0.93008 -0.92138 -0.91478 -0.89246
-0.87464 -0.87050 -0.86075 -0.85129 -0.83816 -0.83375 -0.83160 -0.81542
-0.53304 -0.52897 -0.52610 -0.51127 -0.19829 -0.19615 -0.19246 -0.18486
-0.17182 -0.16786 -0.15598 -0.15132 -0.14823 -0.14146 -0.14065 -0.10733
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-3.74195 -3.73438 -3.70196 -3.69433 -0.93009 -0.92139 -0.91479 -0.89248
-0.87465 -0.87052 -0.86078 -0.85131 -0.83819 -0.83377 -0.83162 -0.81545
-0.53322 -0.52898 -0.52615 -0.51147 -0.19844 -0.19624 -0.19266 -0.18489
-0.17187 -0.16788 -0.15602 -0.15138 -0.14833 -0.14154 -0.14073 -0.10769
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.24695319973004E+01
hartree : 3.65768533498599E+01
xc : -3.14559536425858E+01
Ewald energy : -1.12335508254227E+02
psp_core : 1.17964436789057E+01
local_psp : -1.12568199097364E+02
spherical_terms : -3.36866669590728E+01
total_energy : -1.89203498927184E+02
total_energy_eV : -5.14848903696269E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 2, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.87256613837030E+01
Ewald energy : -1.12335508254227E+02
psp_core : 1.17964436789057E+01
xc_dc : -3.41822877529635E+01
spherical_terms : 3.77506189509947E+00
total_energy_dc : -1.89671951816889E+02
total_energy_dc_eV : -5.16123628836478E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84706782E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84706782E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.84778295E-02 sigma(2 1)= -2.81322412E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.4350E+02 GPa]
- sigma(1 1)= 5.43426022E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.43426022E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.43636422E+02 sigma(2 1)= -8.27678971E-02
--------------------------------------------------------------------------------
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= 24 24 24
ecut(hartree)= 3.000 => boxcut(ratio)= 2.36778
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.204802 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 10.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 542 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 542 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 542.000 542.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 2, image: 3, }
solver: {iscf: 17, nstep: 4, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -187.98551536432 -1.880E+02 2.338E+00 7.497E-01 3.353E-02 3.353E-02
ETOT 2 -189.70940516084 -1.724E+00 3.422E-05 5.723E-01 5.624E-02 2.874E-02
ETOT 3 -189.67514283997 3.426E-02 1.204E-04 1.434E-01 1.243E-02 3.087E-02
ETOT 4 -189.66926982618 5.873E-03 6.763E-05 6.321E-02 3.307E-03 2.757E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84728427E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84728427E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.84801333E-02 sigma(2 1)= -3.37811427E-06
scprqt: WARNING -
nstep= 4 was not enough SCF cycles to converge;
maximum force difference= 3.307E-03 exceeds toldff= 1.000E-06
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 3, }
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: 5.873E-03, res2: 6.321E-02, residm: 6.763E-05, diffor: 3.307E-03, }
etotal : -1.89669270E+02
entropy : 0.00000000E+00
fermie : -1.07413789E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.84728427E-02, -3.37811427E-06, 0.00000000E+00, ]
- [ -3.37811427E-06, 1.84728427E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.84801333E-02, ]
pressure_GPa: -5.4356E+02
xred :
- [ -3.0576E-02, -3.0576E-02, -6.5435E-31, Na]
- [ 2.0324E-02, 4.7968E-01, 5.0000E-01, Na]
- [ 4.7968E-01, 2.0324E-02, 5.0000E-01, Na]
- [ 5.3058E-01, 5.3058E-01, -6.5435E-31, Na]
- [ 4.2157E-01, 7.8427E-02, -2.0048E-22, I]
- [ 7.8427E-02, 4.2157E-01, 2.0048E-22, I]
- [ -2.2610E-02, -2.2610E-02, 5.0000E-01, I]
- [ 5.2261E-01, 5.2261E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -1.31851533E-02, -1.31851533E-02, -0.00000000E+00, ]
- [ 2.83908704E-03, -2.83908704E-03, -0.00000000E+00, ]
- [ -2.83908704E-03, 2.83908704E-03, -0.00000000E+00, ]
- [ 1.31851533E-02, 1.31851533E-02, -0.00000000E+00, ]
- [ 2.75668883E-02, -2.75668883E-02, -1.01806845E-24, ]
- [ -2.75668883E-02, 2.75668883E-02, 1.01806845E-24, ]
- [ 4.80521350E-03, 4.80521350E-03, -0.00000000E+00, ]
- [ -4.80521350E-03, -4.80521350E-03, -0.00000000E+00, ]
force_length_stats: {min: 4.01507540E-03, max: 3.89854673E-02, mean: 1.71106909E-02, }
...
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 2.610614 2.610650 5.221264 -0.000036
2 1.60199 2.622722 2.622718 5.245440 0.000004
3 1.60199 2.622722 2.622718 5.245440 0.000004
4 1.60199 2.610614 2.610650 5.221264 -0.000036
5 2.30022 1.955957 1.967810 3.923767 -0.011853
6 2.30022 1.955957 1.967810 3.923767 -0.011853
7 2.30022 1.961625 1.962205 3.923830 -0.000580
8 2.30022 1.961625 1.962205 3.923830 -0.000580
---------------------------------------------------------------------
Sum: 18.301836 18.326766 36.628602 -0.024930
Total magnetization (from the atomic spheres): -0.024930
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 = -0.106024359729889
Compensation charge over fine fft grid = -0.017509671005481
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-3.11580 0.42209 -0.00017 0.00000 -0.00017 0.00002 0.00000 0.00002
0.42209 -0.05272 0.00003 0.00000 0.00003 -0.00000 0.00000 -0.00000
-0.00017 0.00003 -3.48264 0.00000 -0.00001 0.31006 0.00000 0.00000
0.00000 0.00000 0.00000 -3.48259 0.00000 0.00000 0.31006 0.00000
-0.00017 0.00003 -0.00001 0.00000 -3.48264 0.00000 0.00000 0.31006
0.00002 -0.00000 0.31006 0.00000 0.00000 -0.02687 0.00000 -0.00000
0.00000 0.00000 0.00000 0.31006 0.00000 0.00000 -0.02686 0.00000
0.00002 -0.00000 0.00000 0.00000 0.31006 -0.00000 0.00000 -0.02687
Atom # 1 - Spin component 2
-3.11581 0.42209 -0.00016 0.00000 -0.00016 0.00002 0.00000 0.00002
0.42209 -0.05272 0.00003 0.00000 0.00003 -0.00000 0.00000 -0.00000
-0.00016 0.00003 -3.48265 0.00000 -0.00001 0.31007 0.00000 0.00000
0.00000 0.00000 0.00000 -3.48261 0.00000 0.00000 0.31006 0.00000
-0.00016 0.00003 -0.00001 0.00000 -3.48265 0.00000 0.00000 0.31007
0.00002 -0.00000 0.31007 0.00000 0.00000 -0.02687 0.00000 -0.00000
0.00000 0.00000 0.00000 0.31006 0.00000 0.00000 -0.02686 0.00000
0.00002 -0.00000 0.00000 0.00000 0.31007 -0.00000 0.00000 -0.02687
Atom # 8 - Spin component 1
-1.04438 2.46670 0.00005 0.00000 0.00005 -0.00023 0.00000 -0.00023
2.46670 -7.41058 -0.00014 0.00000 -0.00014 0.00064 0.00000 0.00064
0.00005 -0.00014 -0.33127 0.00000 -0.00002 1.34001 0.00000 0.00009
0.00000 0.00000 0.00000 -0.33134 0.00000 0.00000 1.34034 0.00000
0.00005 -0.00014 -0.00002 0.00000 -0.33127 0.00009 0.00000 1.34001
-0.00023 0.00064 1.34001 0.00000 0.00009 -6.52659 0.00000 -0.00041
0.00000 0.00000 0.00000 1.34034 0.00000 0.00000 -6.52808 0.00000
-0.00023 0.00064 0.00009 0.00000 1.34001 -0.00041 0.00000 -6.52659
Atom # 8 - Spin component 2
-1.04437 2.46667 0.00005 0.00000 0.00005 -0.00024 0.00000 -0.00024
2.46667 -7.41052 -0.00014 0.00000 -0.00014 0.00064 0.00000 0.00064
0.00005 -0.00014 -0.33126 0.00000 -0.00002 1.34000 0.00000 0.00009
0.00000 0.00000 0.00000 -0.33133 0.00000 0.00000 1.34033 0.00000
0.00005 -0.00014 -0.00002 0.00000 -0.33126 0.00009 0.00000 1.34000
-0.00024 0.00064 1.34000 0.00000 0.00009 -6.52654 0.00000 -0.00041
0.00000 0.00000 0.00000 1.34033 0.00000 0.00000 -6.52801 0.00000
-0.00024 0.00064 0.00009 0.00000 1.34000 -0.00041 0.00000 -6.52654
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.89929 0.36698 -0.00038 0.00000 -0.00038 -0.00235 0.00000 -0.00235
0.36698 0.50598 -0.00913 0.00000 -0.00913 -0.03975 0.00000 -0.03975
-0.00038 -0.00913 1.19674 0.00000 0.00085 7.40465 0.00000 0.00297
0.00000 0.00000 0.00000 1.19812 0.00000 0.00000 7.40565 0.00000
-0.00038 -0.00913 0.00085 0.00000 1.19674 0.00297 0.00000 7.40465
-0.00235 -0.03975 7.40465 0.00000 0.00297 45.82905 0.00000 0.00671
0.00000 0.00000 0.00000 7.40565 0.00000 0.00000 45.79162 0.00000
-0.00235 -0.03975 0.00297 0.00000 7.40465 0.00671 0.00000 45.82905
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 3 components have a value greater than 25.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Atom # 1 - Spin component 2
0.89929 0.36700 -0.00037 0.00000 -0.00037 -0.00232 0.00000 -0.00232
0.36700 0.50658 -0.00896 0.00000 -0.00896 -0.03899 0.00000 -0.03899
-0.00037 -0.00896 1.19677 0.00000 0.00088 7.40481 0.00000 0.00310
0.00000 0.00000 0.00000 1.19811 0.00000 0.00000 7.40559 0.00000
-0.00037 -0.00896 0.00088 0.00000 1.19677 0.00310 0.00000 7.40481
-0.00232 -0.03899 7.40481 0.00000 0.00310 45.82998 0.00000 0.00733
0.00000 0.00000 0.00000 7.40559 0.00000 0.00000 45.79149 0.00000
-0.00232 -0.03899 0.00310 0.00000 7.40481 0.00733 0.00000 45.82998
Atom # 8 - Spin component 1
0.89270 -0.03484 0.00070 0.00000 0.00070 -0.00014 0.00000 -0.00014
-0.03484 0.00362 -0.00065 0.00000 -0.00065 -0.00000 0.00000 -0.00000
0.00070 -0.00065 0.82740 0.00000 0.00138 0.00086 0.00000 -0.00009
0.00000 0.00000 0.00000 0.84840 0.00000 0.00000 0.00002 0.00000
0.00070 -0.00065 0.00138 0.00000 0.82740 -0.00009 0.00000 0.00086
-0.00014 -0.00000 0.00086 0.00000 -0.00009 0.00073 0.00000 -0.00006
0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00117 0.00000
-0.00014 -0.00000 -0.00009 0.00000 0.00086 -0.00006 0.00000 0.00073
Atom # 8 - Spin component 2
0.89271 -0.03483 0.00075 0.00000 0.00075 -0.00015 0.00000 -0.00015
-0.03483 0.00362 -0.00066 0.00000 -0.00066 -0.00000 0.00000 -0.00000
0.00075 -0.00066 0.82758 0.00000 0.00153 0.00085 0.00000 -0.00009
0.00000 0.00000 0.00000 0.84918 0.00000 0.00000 0.00002 0.00000
0.00075 -0.00066 0.00153 0.00000 0.82758 -0.00009 0.00000 0.00085
-0.00015 -0.00000 0.00085 0.00000 -0.00009 0.00073 0.00000 -0.00006
0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00117 0.00000
-0.00015 -0.00000 -0.00009 0.00000 0.00085 -0.00006 0.00000 0.00073
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.800E-06; max= 67.625E-06
reduced coordinates (array xred) for 8 atoms
-0.030576411703 -0.030576411703 -0.000000000000
0.020323658187 0.479676341816 0.500000000000
0.479676341816 0.020323658187 0.500000000000
0.530576411706 0.530576411706 -0.000000000000
0.421573031733 0.078426968270 -0.000000000000
0.078426968270 0.421573031733 0.000000000000
-0.022610457803 -0.022610457803 0.500000000000
0.522610457806 0.522610457806 0.500000000000
rms dE/dt= 1.6486E-01; max dE/dt= 3.5837E-01; dE/dt below (all hartree)
1 0.171406993012 0.171406993012 0.000000000000
2 -0.036908131562 0.036908131562 0.000000000000
3 0.036908131562 -0.036908131562 0.000000000000
4 -0.171406993012 -0.171406993012 0.000000000000
5 -0.358369547808 0.358369547808 0.000000000000
6 0.358369547808 -0.358369547808 -0.000000000000
7 -0.062467775494 -0.062467775494 0.000000000000
8 0.062467775494 0.062467775494 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.21034442251626 -0.21034442251626 -0.00000000000000
2 0.13981261719802 3.29983923865761 3.43965185583500
3 3.29983923865761 0.13981261719802 3.43965185583500
4 3.64999627837190 3.64999627837190 -0.00000000000000
5 2.90012892193830 0.53952293391734 -0.00000000000000
6 0.53952293391734 2.90012892193830 0.00000000000000
7 -0.15554420628503 -0.15554420628503 3.43965185583500
8 3.59519606214067 3.59519606214067 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.01318515330860 -0.01318515330860 -0.00000000000000
2 0.00283908704326 -0.00283908704326 -0.00000000000000
3 -0.00283908704326 0.00283908704326 -0.00000000000000
4 0.01318515330860 0.01318515330860 -0.00000000000000
5 0.02756688829289 -0.02756688829289 -0.00000000000000
6 -0.02756688829289 0.02756688829289 0.00000000000000
7 0.00480521349955 0.00480521349955 -0.00000000000000
8 -0.00480521349955 -0.00480521349955 -0.00000000000000
frms,max,avg= 1.2681562E-02 2.7566888E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.67800778663377 -0.67800778663377 -0.00000000000000
2 0.14599171334660 -0.14599171334660 -0.00000000000000
3 -0.14599171334660 0.14599171334660 -0.00000000000000
4 0.67800778663377 0.67800778663377 -0.00000000000000
5 1.41754627181003 -1.41754627181003 -0.00000000000000
6 -1.41754627181003 1.41754627181003 0.00000000000000
7 0.24709399222591 0.24709399222591 -0.00000000000000
8 -0.24709399222591 -0.24709399222591 -0.00000000000000
frms,max,avg= 6.5211208E-01 1.4175463E+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) = -0.10741 Average Vxc (hartree)= -0.28262
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-3.74173 -3.73422 -3.70214 -3.69445 -0.92996 -0.92130 -0.91465 -0.89242
-0.87448 -0.87051 -0.86086 -0.85123 -0.83824 -0.83378 -0.83161 -0.81552
-0.53319 -0.52881 -0.52599 -0.51147 -0.19827 -0.19616 -0.19248 -0.18472
-0.17173 -0.16770 -0.15585 -0.15128 -0.14826 -0.14147 -0.14066 -0.10741
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-3.74173 -3.73423 -3.70216 -3.69447 -0.92998 -0.92132 -0.91466 -0.89245
-0.87449 -0.87056 -0.86093 -0.85126 -0.83831 -0.83384 -0.83166 -0.81559
-0.53355 -0.52885 -0.52607 -0.51187 -0.19857 -0.19634 -0.19285 -0.18477
-0.17182 -0.16775 -0.15593 -0.15139 -0.14845 -0.14163 -0.14082 -0.10814
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 2, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.24600018339952E+01
hartree : 3.65740546168748E+01
xc : -3.14470456563717E+01
Ewald energy : -1.12335508254227E+02
psp_core : 1.17964436789057E+01
local_psp : -1.12565814277927E+02
spherical_terms : -3.36838668229743E+01
total_energy : -1.89201734881724E+02
total_energy_eV : -5.14844103484455E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 2, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.87236188716234E+01
Ewald energy : -1.12335508254227E+02
psp_core : 1.17964436789057E+01
xc_dc : -3.41819130314479E+01
spherical_terms : 3.77532665221342E+00
total_energy_dc : -1.89669269826179E+02
total_energy_dc_eV : -5.16116330768608E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84728427E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84728427E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.84801333E-02 sigma(2 1)= -3.37811427E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.4356E+02 GPa]
- sigma(1 1)= 5.43489704E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.43489704E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.43704201E+02 sigma(2 1)= -9.93875363E-02
------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES:
Average[Abs(Etotal(t)-Etotal(t-dt))]= 8.789E-03 Hartree
Moving images of the cell...
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 2, image: 3, }
comment : Linear combination of ground state results
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -1.89567488E+02
entropy : 0.00000000E+00
fermie : -1.09913061E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.85783686E-02, -2.26788128E-05, 0.00000000E+00, ]
- [ -2.26788128E-05, 1.85783686E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.85912393E-02, ]
pressure_GPa: -5.4672E+02
cartesian_forces: # hartree/bohr
- [ -6.94032307E-03, -6.94032307E-03, 0.00000000E+00, ]
- [ 2.44033325E-03, -2.44033325E-03, 0.00000000E+00, ]
- [ -2.44033325E-03, 2.44033325E-03, 0.00000000E+00, ]
- [ 6.94032307E-03, 6.94032307E-03, 0.00000000E+00, ]
- [ 6.14128658E-03, -6.14128658E-03, 1.31839864E-22, ]
- [ -6.14128658E-03, 6.14128658E-03, -1.31839864E-22, ]
- [ 1.49946765E-03, 1.49946765E-03, 0.00000000E+00, ]
- [ -1.49946765E-03, -1.49946765E-03, 0.00000000E+00, ]
force_length_stats: {min: 2.12056749E-03, max: 9.81509901E-03, mean: 6.01797741E-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= 24 24 24
ecut(hartree)= 3.000 => boxcut(ratio)= 2.36778
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.204802 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 10.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 542 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 542 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 542.000 542.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 1, }
solver: {iscf: 17, nstep: 4, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -187.82175809569 -1.878E+02 2.686E+00 1.391E+00 6.410E-02 6.410E-02
ETOT 2 -189.74884365763 -1.927E+00 4.702E-05 1.066E+00 7.998E-02 4.297E-02
ETOT 3 -189.68255681148 6.629E-02 1.746E-04 2.293E-01 2.157E-02 3.260E-02
ETOT 4 -189.67657551996 5.981E-03 7.769E-06 1.016E-01 6.402E-03 2.676E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84848173E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84848173E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.84773453E-02 sigma(2 1)= -3.38221804E-06
scprqt: WARNING -
nstep= 4 was not enough SCF cycles to converge;
maximum force difference= 6.402E-03 exceeds toldff= 1.000E-06
--- !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: 5.981E-03, res2: 1.016E-01, residm: 7.769E-06, diffor: 6.402E-03, }
etotal : -1.89676576E+02
entropy : 0.00000000E+00
fermie : -1.15414321E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.84848173E-02, -3.38221804E-06, 0.00000000E+00, ]
- [ -3.38221804E-06, 1.84848173E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.84773453E-02, ]
pressure_GPa: -5.4377E+02
xred :
- [ -3.1141E-02, -3.1141E-02, -6.5435E-31, Na]
- [ 2.0604E-02, 4.7940E-01, 5.0000E-01, Na]
- [ 4.7940E-01, 2.0604E-02, 5.0000E-01, Na]
- [ 5.3114E-01, 5.3114E-01, -6.5435E-31, Na]
- [ 4.2233E-01, 7.7667E-02, -2.1755E-22, I]
- [ 7.7667E-02, 4.2233E-01, 2.1755E-22, I]
- [ -2.2664E-02, -2.2664E-02, 5.0000E-01, I]
- [ 5.2266E-01, 5.2266E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -1.49932235E-02, -1.49932235E-02, -0.00000000E+00, ]
- [ 1.32681904E-03, -1.32681904E-03, -0.00000000E+00, ]
- [ -1.32681904E-03, 1.32681904E-03, -0.00000000E+00, ]
- [ 1.49932235E-02, 1.49932235E-02, -0.00000000E+00, ]
- [ 2.67644562E-02, -2.67644562E-02, 1.01806845E-24, ]
- [ -2.67644562E-02, 2.67644562E-02, -1.01806845E-24, ]
- [ 5.04405371E-03, 5.04405371E-03, -0.00000000E+00, ]
- [ -5.04405371E-03, -5.04405371E-03, -0.00000000E+00, ]
force_length_stats: {min: 1.87640548E-03, max: 3.78506570E-02, mean: 1.70160129E-02, }
...
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 2.643850 2.643850 5.287701 0.000000
2 1.60199 2.605608 2.605608 5.211215 0.000000
3 1.60199 2.605608 2.605608 5.211215 0.000000
4 1.60199 2.643850 2.643850 5.287701 0.000000
5 2.30022 1.989725 1.989725 3.979449 -0.000000
6 2.30022 1.989725 1.989725 3.979449 -0.000000
7 2.30022 1.959499 1.959499 3.918999 -0.000000
8 2.30022 1.959499 1.959499 3.918999 -0.000000
---------------------------------------------------------------------
Sum: 18.397364 18.397364 36.794728 -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 = -0.117660231447425
Compensation charge over fine fft grid = -0.031730946765529
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-3.11994 0.42285 -0.00024 0.00000 -0.00024 0.00003 0.00000 0.00003
0.42285 -0.05285 0.00004 0.00000 0.00004 -0.00000 0.00000 -0.00000
-0.00024 0.00004 -3.48994 0.00000 0.00004 0.31084 0.00000 -0.00000
0.00000 0.00000 0.00000 -3.48984 0.00000 0.00000 0.31083 0.00000
-0.00024 0.00004 0.00004 0.00000 -3.48994 -0.00000 0.00000 0.31084
0.00003 -0.00000 0.31084 0.00000 -0.00000 -0.02695 0.00000 0.00000
0.00000 0.00000 0.00000 0.31083 0.00000 0.00000 -0.02694 0.00000
0.00003 -0.00000 -0.00000 0.00000 0.31084 0.00000 0.00000 -0.02695
Atom # 1 - Spin component 2
-3.11994 0.42285 -0.00024 0.00000 -0.00024 0.00003 0.00000 0.00003
0.42285 -0.05285 0.00004 0.00000 0.00004 -0.00000 0.00000 -0.00000
-0.00024 0.00004 -3.48994 0.00000 0.00004 0.31084 0.00000 -0.00000
0.00000 0.00000 0.00000 -3.48984 0.00000 0.00000 0.31083 0.00000
-0.00024 0.00004 0.00004 0.00000 -3.48994 -0.00000 0.00000 0.31084
0.00003 -0.00000 0.31084 0.00000 -0.00000 -0.02695 0.00000 0.00000
0.00000 0.00000 0.00000 0.31083 0.00000 0.00000 -0.02694 0.00000
0.00003 -0.00000 -0.00000 0.00000 0.31084 0.00000 0.00000 -0.02695
Atom # 8 - Spin component 1
-1.04467 2.46727 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001
2.46727 -7.41162 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003
-0.00001 0.00000 -0.33140 0.00000 -0.00000 1.34049 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33148 0.00000 0.00000 1.34090 0.00000
-0.00001 0.00000 -0.00000 0.00000 -0.33140 0.00001 0.00000 1.34049
0.00001 0.00003 1.34049 0.00000 0.00001 -6.52831 0.00000 -0.00004
0.00000 0.00000 0.00000 1.34090 0.00000 0.00000 -6.53013 0.00000
0.00001 0.00003 0.00001 0.00000 1.34049 -0.00004 0.00000 -6.52831
Atom # 8 - Spin component 2
-1.04467 2.46727 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001
2.46727 -7.41162 0.00000 0.00000 0.00000 0.00003 0.00000 0.00003
-0.00001 0.00000 -0.33140 0.00000 -0.00000 1.34049 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33148 0.00000 0.00000 1.34090 0.00000
-0.00001 0.00000 -0.00000 0.00000 -0.33140 0.00001 0.00000 1.34049
0.00001 0.00003 1.34049 0.00000 0.00001 -6.52831 0.00000 -0.00004
0.00000 0.00000 0.00000 1.34090 0.00000 0.00000 -6.53013 0.00000
0.00001 0.00003 0.00001 0.00000 1.34049 -0.00004 0.00000 -6.52831
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.89931 0.36729 -0.00031 0.00000 -0.00031 -0.00196 0.00000 -0.00196
0.36729 0.51144 -0.00786 0.00000 -0.00786 -0.03196 0.00000 -0.03196
-0.00031 -0.00786 1.19707 0.00000 0.00086 7.40620 0.00000 0.00298
0.00000 0.00000 0.00000 1.19856 0.00000 0.00000 7.40771 0.00000
-0.00031 -0.00786 0.00086 0.00000 1.19707 0.00298 0.00000 7.40620
-0.00196 -0.03196 7.40620 0.00000 0.00298 45.83558 0.00000 0.00661
0.00000 0.00000 0.00000 7.40771 0.00000 0.00000 45.80049 0.00000
-0.00196 -0.03196 0.00298 0.00000 7.40620 0.00661 0.00000 45.83558
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 3 components have a value greater than 25.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Atom # 1 - Spin component 2
0.89931 0.36729 -0.00031 0.00000 -0.00031 -0.00196 0.00000 -0.00196
0.36729 0.51144 -0.00786 0.00000 -0.00786 -0.03196 0.00000 -0.03196
-0.00031 -0.00786 1.19707 0.00000 0.00086 7.40620 0.00000 0.00298
0.00000 0.00000 0.00000 1.19856 0.00000 0.00000 7.40771 0.00000
-0.00031 -0.00786 0.00086 0.00000 1.19707 0.00298 0.00000 7.40620
-0.00196 -0.03196 7.40620 0.00000 0.00298 45.83558 0.00000 0.00661
0.00000 0.00000 0.00000 7.40771 0.00000 0.00000 45.80049 0.00000
-0.00196 -0.03196 0.00298 0.00000 7.40620 0.00661 0.00000 45.83558
Atom # 8 - Spin component 1
0.89259 -0.03481 0.00052 0.00000 0.00052 -0.00011 0.00000 -0.00011
-0.03481 0.00361 -0.00052 0.00000 -0.00052 -0.00001 0.00000 -0.00001
0.00052 -0.00052 0.82945 0.00000 0.00222 0.00089 0.00000 -0.00013
0.00000 0.00000 0.00000 0.84087 0.00000 0.00000 0.00026 0.00000
0.00052 -0.00052 0.00222 0.00000 0.82945 -0.00013 0.00000 0.00089
-0.00011 -0.00001 0.00089 0.00000 -0.00013 0.00073 0.00000 -0.00006
0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00117 0.00000
-0.00011 -0.00001 -0.00013 0.00000 0.00089 -0.00006 0.00000 0.00073
Atom # 8 - Spin component 2
0.89259 -0.03481 0.00052 0.00000 0.00052 -0.00011 0.00000 -0.00011
-0.03481 0.00361 -0.00052 0.00000 -0.00052 -0.00001 0.00000 -0.00001
0.00052 -0.00052 0.82945 0.00000 0.00222 0.00089 0.00000 -0.00013
0.00000 0.00000 0.00000 0.84087 0.00000 0.00000 0.00026 0.00000
0.00052 -0.00052 0.00222 0.00000 0.82945 -0.00013 0.00000 0.00089
-0.00011 -0.00001 0.00089 0.00000 -0.00013 0.00073 0.00000 -0.00006
0.00000 0.00000 0.00000 0.00026 0.00000 0.00000 0.00117 0.00000
-0.00011 -0.00001 -0.00013 0.00000 0.00089 -0.00006 0.00000 0.00073
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 40.398E-07; max= 77.691E-07
reduced coordinates (array xred) for 8 atoms
-0.031141140675 -0.031141140675 -0.000000000000
0.020603983367 0.479396016636 0.500000000000
0.479396016636 0.020603983367 0.500000000000
0.531141140678 0.531141140678 -0.000000000000
0.422333144113 0.077666855890 -0.000000000000
0.077666855890 0.422333144113 0.000000000000
-0.022664391374 -0.022664391374 0.500000000000
0.522664391377 0.522664391377 0.500000000000
rms dE/dt= 1.6515E-01; max dE/dt= 3.4794E-01; dE/dt below (all hartree)
1 0.194911905718 0.194911905718 0.000000000000
2 -0.017248647511 0.017248647511 0.000000000000
3 0.017248647511 -0.017248647511 0.000000000000
4 -0.194911905718 -0.194911905718 0.000000000000
5 -0.347937930763 0.347937930763 -0.000000000000
6 0.347937930763 -0.347937930763 0.000000000000
7 -0.065572698193 -0.065572698193 0.000000000000
8 0.065572698193 0.065572698193 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.21422936463137 -0.21422936463137 -0.00000000000000
2 0.14174105925151 3.29791079660413 3.43965185583500
3 3.29791079660413 0.14174105925151 3.43965185583500
4 3.65388122048701 3.65388122048701 -0.00000000000000
5 2.90535796585650 0.53429388999914 -0.00000000000000
6 0.53429388999914 2.90535796585650 0.00000000000000
7 -0.15591523170378 -0.15591523170378 3.43965185583500
8 3.59556708755942 3.59556708755942 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.01499322351681 -0.01499322351681 -0.00000000000000
2 0.00132681903929 -0.00132681903929 -0.00000000000000
3 -0.00132681903929 0.00132681903929 -0.00000000000000
4 0.01499322351681 0.01499322351681 -0.00000000000000
5 0.02676445621253 -0.02676445621253 0.00000000000000
6 -0.02676445621253 0.02676445621253 -0.00000000000000
7 0.00504405370714 0.00504405370714 -0.00000000000000
8 -0.00504405370714 -0.00504405370714 -0.00000000000000
frms,max,avg= 1.2703909E-02 2.6764456E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.77098248713638 -0.77098248713638 -0.00000000000000
2 0.06822777248310 -0.06822777248310 -0.00000000000000
3 -0.06822777248310 0.06822777248310 -0.00000000000000
4 0.77098248713638 0.77098248713638 -0.00000000000000
5 1.37628355866618 -1.37628355866618 0.00000000000000
6 -1.37628355866618 1.37628355866618 -0.00000000000000
7 0.25937564847340 0.25937564847340 -0.00000000000000
8 -0.25937564847340 -0.25937564847340 -0.00000000000000
frms,max,avg= 6.5326120E-01 1.3762836E+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) = -0.11541 Average Vxc (hartree)= -0.28310
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-3.73189 -3.72976 -3.71344 -3.69945 -0.92630 -0.91912 -0.90671 -0.89403
-0.87221 -0.86776 -0.86223 -0.85111 -0.84438 -0.83947 -0.82645 -0.82117
-0.53892 -0.52749 -0.52515 -0.51782 -0.20300 -0.19997 -0.19405 -0.18271
-0.17196 -0.16605 -0.15469 -0.15213 -0.15141 -0.14322 -0.14242 -0.11541
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-3.73189 -3.72976 -3.71344 -3.69945 -0.92630 -0.91912 -0.90671 -0.89403
-0.87221 -0.86776 -0.86223 -0.85111 -0.84438 -0.83947 -0.82645 -0.82117
-0.53892 -0.52749 -0.52515 -0.51782 -0.20300 -0.19997 -0.19405 -0.18271
-0.17196 -0.16605 -0.15469 -0.15213 -0.15141 -0.14322 -0.14242 -0.11541
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 5.25407205502557E+01
hartree : 3.64781268017498E+01
xc : -3.14458951524208E+01
Ewald energy : -1.12377114699861E+02
psp_core : 1.17964436789057E+01
local_psp : -1.12365275092103E+02
spherical_terms : -3.36483331683330E+01
total_energy : -1.89021327081807E+02
total_energy_eV : -5.14353188894966E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 3, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.87837812847264E+01
Ewald energy : -1.12377114699861E+02
psp_core : 1.17964436789057E+01
xc_dc : -3.40876248492299E+01
spherical_terms : 3.77550163495366E+00
total_energy_dc : -1.89676575519958E+02
total_energy_dc_eV : -5.16136210572387E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84848173E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84848173E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.84773453E-02 sigma(2 1)= -3.38221804E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.4377E+02 GPa]
- sigma(1 1)= 5.43842009E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.43842009E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.43622175E+02 sigma(2 1)= -9.95082735E-02
--------------------------------------------------------------------------------
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= 24 24 24
ecut(hartree)= 3.000 => boxcut(ratio)= 2.36778
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.204802 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 10.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 542 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 542 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 542.000 542.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 2, }
solver: {iscf: 17, nstep: 4, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -187.81816118027 -1.878E+02 2.683E+00 1.364E+00 6.381E-02 6.381E-02
ETOT 2 -189.74403621397 -1.926E+00 5.047E-05 1.041E+00 7.871E-02 4.223E-02
ETOT 3 -189.67964580216 6.439E-02 1.586E-04 2.232E-01 2.116E-02 3.187E-02
ETOT 4 -189.67385467501 5.791E-03 6.591E-06 1.001E-01 6.243E-03 2.614E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84870811E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84870811E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.84800359E-02 sigma(2 1)= -3.91233853E-06
scprqt: WARNING -
nstep= 4 was not enough SCF cycles to converge;
maximum force difference= 6.243E-03 exceeds toldff= 1.000E-06
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 2, }
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: 5.791E-03, res2: 1.001E-01, residm: 6.591E-06, diffor: 6.243E-03, }
etotal : -1.89673855E+02
entropy : 0.00000000E+00
fermie : -1.15491642E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.84870811E-02, -3.91233853E-06, 0.00000000E+00, ]
- [ -3.91233853E-06, 1.84870811E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.84800359E-02, ]
pressure_GPa: -5.4384E+02
xred :
- [ -3.1141E-02, -3.1141E-02, -6.5435E-31, Na]
- [ 2.0604E-02, 4.7940E-01, 5.0000E-01, Na]
- [ 4.7940E-01, 2.0604E-02, 5.0000E-01, Na]
- [ 5.3114E-01, 5.3114E-01, -6.5435E-31, Na]
- [ 4.2233E-01, 7.7667E-02, -2.1755E-22, I]
- [ 7.7667E-02, 4.2233E-01, 2.1755E-22, I]
- [ -2.2664E-02, -2.2664E-02, 5.0000E-01, I]
- [ 5.2266E-01, 5.2266E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -1.48277569E-02, -1.48277569E-02, -0.00000000E+00, ]
- [ 1.35915683E-03, -1.35915683E-03, -0.00000000E+00, ]
- [ -1.35915683E-03, 1.35915683E-03, -0.00000000E+00, ]
- [ 1.48277569E-02, 1.48277569E-02, -0.00000000E+00, ]
- [ 2.61372808E-02, -2.61372808E-02, 1.01806845E-24, ]
- [ -2.61372808E-02, 2.61372808E-02, -1.01806845E-24, ]
- [ 5.06595512E-03, 5.06595512E-03, -0.00000000E+00, ]
- [ -5.06595512E-03, -5.06595512E-03, -0.00000000E+00, ]
force_length_stats: {min: 1.92213802E-03, max: 3.69636971E-02, mean: 1.67549481E-02, }
...
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 2.643813 2.643828 5.287640 -0.000015
2 1.60199 2.605605 2.605601 5.211206 0.000004
3 1.60199 2.605605 2.605601 5.211206 0.000004
4 1.60199 2.643813 2.643828 5.287640 -0.000015
5 2.30022 1.984756 1.990752 3.975508 -0.005996
6 2.30022 1.984756 1.990752 3.975508 -0.005996
7 2.30022 1.959531 1.959877 3.919408 -0.000346
8 2.30022 1.959531 1.959877 3.919408 -0.000346
---------------------------------------------------------------------
Sum: 18.387409 18.400115 36.787524 -0.012705
Total magnetization (from the atomic spheres): -0.012705
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 = -0.118073485949861
Compensation charge over fine fft grid = -0.031322433523579
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-3.11996 0.42285 -0.00024 0.00000 -0.00024 0.00003 0.00000 0.00003
0.42285 -0.05285 0.00004 0.00000 0.00004 -0.00000 0.00000 -0.00000
-0.00024 0.00004 -3.48996 0.00000 0.00004 0.31084 0.00000 -0.00000
0.00000 0.00000 0.00000 -3.48986 0.00000 0.00000 0.31083 0.00000
-0.00024 0.00004 0.00004 0.00000 -3.48996 -0.00000 0.00000 0.31084
0.00003 -0.00000 0.31084 0.00000 -0.00000 -0.02695 0.00000 0.00000
0.00000 0.00000 0.00000 0.31083 0.00000 0.00000 -0.02695 0.00000
0.00003 -0.00000 -0.00000 0.00000 0.31084 0.00000 0.00000 -0.02695
Atom # 1 - Spin component 2
-3.11996 0.42285 -0.00024 0.00000 -0.00024 0.00002 0.00000 0.00002
0.42285 -0.05285 0.00004 0.00000 0.00004 -0.00000 0.00000 -0.00000
-0.00024 0.00004 -3.48997 0.00000 0.00004 0.31084 0.00000 -0.00000
0.00000 0.00000 0.00000 -3.48987 0.00000 0.00000 0.31083 0.00000
-0.00024 0.00004 0.00004 0.00000 -3.48997 -0.00000 0.00000 0.31084
0.00002 -0.00000 0.31084 0.00000 -0.00000 -0.02695 0.00000 0.00000
0.00000 0.00000 0.00000 0.31083 0.00000 0.00000 -0.02695 0.00000
0.00002 -0.00000 -0.00000 0.00000 0.31084 0.00000 0.00000 -0.02695
Atom # 8 - Spin component 1
-1.04469 2.46732 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000
2.46732 -7.41175 -0.00000 0.00000 -0.00000 0.00005 0.00000 0.00005
-0.00001 -0.00000 -0.33140 0.00000 -0.00000 1.34051 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33149 0.00000 0.00000 1.34091 0.00000
-0.00001 -0.00000 -0.00000 0.00000 -0.33140 0.00001 0.00000 1.34051
0.00000 0.00005 1.34051 0.00000 0.00001 -6.52841 0.00000 -0.00004
0.00000 0.00000 0.00000 1.34091 0.00000 0.00000 -6.53020 0.00000
0.00000 0.00005 0.00001 0.00000 1.34051 -0.00004 0.00000 -6.52841
Atom # 8 - Spin component 2
-1.04468 2.46730 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000
2.46730 -7.41170 -0.00000 0.00000 -0.00000 0.00005 0.00000 0.00005
-0.00001 -0.00000 -0.33140 0.00000 -0.00000 1.34050 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33148 0.00000 0.00000 1.34090 0.00000
-0.00001 -0.00000 -0.00000 0.00000 -0.33140 0.00001 0.00000 1.34050
0.00000 0.00005 1.34050 0.00000 0.00001 -6.52837 0.00000 -0.00004
0.00000 0.00000 0.00000 1.34090 0.00000 0.00000 -6.53014 0.00000
0.00000 0.00005 0.00001 0.00000 1.34050 -0.00004 0.00000 -6.52837
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.89931 0.36727 -0.00032 0.00000 -0.00032 -0.00199 0.00000 -0.00199
0.36727 0.51064 -0.00797 0.00000 -0.00797 -0.03255 0.00000 -0.03255
-0.00032 -0.00797 1.19705 0.00000 0.00084 7.40610 0.00000 0.00290
0.00000 0.00000 0.00000 1.19857 0.00000 0.00000 7.40773 0.00000
-0.00032 -0.00797 0.00084 0.00000 1.19705 0.00290 0.00000 7.40610
-0.00199 -0.03255 7.40610 0.00000 0.00290 45.83509 0.00000 0.00626
0.00000 0.00000 0.00000 7.40773 0.00000 0.00000 45.80057 0.00000
-0.00199 -0.03255 0.00290 0.00000 7.40610 0.00626 0.00000 45.83509
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 3 components have a value greater than 25.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Atom # 1 - Spin component 2
0.89931 0.36727 -0.00031 0.00000 -0.00031 -0.00197 0.00000 -0.00197
0.36727 0.51079 -0.00790 0.00000 -0.00790 -0.03221 0.00000 -0.03221
-0.00031 -0.00790 1.19706 0.00000 0.00086 7.40617 0.00000 0.00296
0.00000 0.00000 0.00000 1.19856 0.00000 0.00000 7.40771 0.00000
-0.00031 -0.00790 0.00086 0.00000 1.19706 0.00296 0.00000 7.40617
-0.00197 -0.03221 7.40617 0.00000 0.00296 45.83548 0.00000 0.00653
0.00000 0.00000 0.00000 7.40771 0.00000 0.00000 45.80053 0.00000
-0.00197 -0.03221 0.00296 0.00000 7.40617 0.00653 0.00000 45.83548
Atom # 8 - Spin component 1
0.89265 -0.03484 0.00051 0.00000 0.00051 -0.00011 0.00000 -0.00011
-0.03484 0.00361 -0.00052 0.00000 -0.00052 -0.00001 0.00000 -0.00001
0.00051 -0.00052 0.82960 0.00000 0.00208 0.00088 0.00000 -0.00012
0.00000 0.00000 0.00000 0.84047 0.00000 0.00000 0.00025 0.00000
0.00051 -0.00052 0.00208 0.00000 0.82960 -0.00012 0.00000 0.00088
-0.00011 -0.00001 0.00088 0.00000 -0.00012 0.00073 0.00000 -0.00006
0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 0.00117 0.00000
-0.00011 -0.00001 -0.00012 0.00000 0.00088 -0.00006 0.00000 0.00073
Atom # 8 - Spin component 2
0.89265 -0.03483 0.00053 0.00000 0.00053 -0.00011 0.00000 -0.00011
-0.03483 0.00361 -0.00053 0.00000 -0.00053 -0.00001 0.00000 -0.00001
0.00053 -0.00053 0.82968 0.00000 0.00218 0.00088 0.00000 -0.00013
0.00000 0.00000 0.00000 0.84101 0.00000 0.00000 0.00025 0.00000
0.00053 -0.00053 0.00218 0.00000 0.82968 -0.00013 0.00000 0.00088
-0.00011 -0.00001 0.00088 0.00000 -0.00013 0.00073 0.00000 -0.00006
0.00000 0.00000 0.00000 0.00025 0.00000 0.00000 0.00117 0.00000
-0.00011 -0.00001 -0.00013 0.00000 0.00088 -0.00006 0.00000 0.00073
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 37.701E-07; max= 65.911E-07
reduced coordinates (array xred) for 8 atoms
-0.031141140675 -0.031141140675 -0.000000000000
0.020603983367 0.479396016636 0.500000000000
0.479396016636 0.020603983367 0.500000000000
0.531141140678 0.531141140678 -0.000000000000
0.422333144113 0.077666855890 -0.000000000000
0.077666855890 0.422333144113 0.000000000000
-0.022664391374 -0.022664391374 0.500000000000
0.522664391377 0.522664391377 0.500000000000
rms dE/dt= 1.6189E-01; max dE/dt= 3.3978E-01; dE/dt below (all hartree)
1 0.192760839223 0.192760839223 0.000000000000
2 -0.017669038773 0.017669038773 0.000000000000
3 0.017669038773 -0.017669038773 0.000000000000
4 -0.192760839223 -0.192760839223 0.000000000000
5 -0.339784651003 0.339784651003 -0.000000000000
6 0.339784651003 -0.339784651003 0.000000000000
7 -0.065857416625 -0.065857416625 0.000000000000
8 0.065857416625 0.065857416625 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.21422936463137 -0.21422936463137 -0.00000000000000
2 0.14174105925151 3.29791079660413 3.43965185583500
3 3.29791079660413 0.14174105925151 3.43965185583500
4 3.65388122048701 3.65388122048701 -0.00000000000000
5 2.90535796585650 0.53429388999914 -0.00000000000000
6 0.53429388999914 2.90535796585650 0.00000000000000
7 -0.15591523170378 -0.15591523170378 3.43965185583500
8 3.59556708755942 3.59556708755942 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.01482775686332 -0.01482775686332 -0.00000000000000
2 0.00135915682872 -0.00135915682872 -0.00000000000000
3 -0.00135915682872 0.00135915682872 -0.00000000000000
4 0.01482775686332 0.01482775686332 -0.00000000000000
5 0.02613728084635 -0.02613728084635 0.00000000000000
6 -0.02613728084635 0.02613728084635 -0.00000000000000
7 0.00506595512497 0.00506595512497 -0.00000000000000
8 -0.00506595512497 -0.00506595512497 -0.00000000000000
frms,max,avg= 1.2453454E-02 2.6137281E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.76247385042448 -0.76247385042448 -0.00000000000000
2 0.06989064833454 -0.06989064833454 -0.00000000000000
3 -0.06989064833454 0.06989064833454 -0.00000000000000
4 0.76247385042448 0.76247385042448 -0.00000000000000
5 1.34403290735402 -1.34403290735402 0.00000000000000
6 -1.34403290735402 1.34403290735402 -0.00000000000000
7 0.26050186456536 0.26050186456536 -0.00000000000000
8 -0.26050186456536 -0.26050186456536 -0.00000000000000
frms,max,avg= 6.4038228E-01 1.3440329E+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) = -0.11549 Average Vxc (hartree)= -0.28302
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-3.73184 -3.72974 -3.71345 -3.69943 -0.92626 -0.91908 -0.90664 -0.89401
-0.87219 -0.86769 -0.86216 -0.85107 -0.84436 -0.83944 -0.82638 -0.82115
-0.53910 -0.52743 -0.52509 -0.51801 -0.20310 -0.19997 -0.19403 -0.18264
-0.17191 -0.16597 -0.15462 -0.15210 -0.15144 -0.14325 -0.14242 -0.11549
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-3.73185 -3.72974 -3.71346 -3.69944 -0.92627 -0.91909 -0.90665 -0.89404
-0.87222 -0.86771 -0.86217 -0.85110 -0.84439 -0.83947 -0.82640 -0.82117
-0.53931 -0.52745 -0.52511 -0.51822 -0.20339 -0.20006 -0.19411 -0.18267
-0.17196 -0.16600 -0.15466 -0.15215 -0.15153 -0.14333 -0.14248 -0.11587
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 5.25312354657321E+01
hartree : 3.64748825580026E+01
xc : -3.14377961567667E+01
Ewald energy : -1.12377114699861E+02
psp_core : 1.17964436789057E+01
local_psp : -1.12359932636876E+02
spherical_terms : -3.36465632920464E+01
total_energy : -1.89018845082910E+02
total_energy_eV : -5.14346435032493E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 3, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.87820395915072E+01
Ewald energy : -1.12377114699861E+02
psp_core : 1.17964436789057E+01
xc_dc : -3.40867744904235E+01
spherical_terms : 3.77563042787177E+00
total_energy_dc : -1.89673854675015E+02
total_energy_dc_eV : -5.16128806776768E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84870811E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84870811E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.84800359E-02 sigma(2 1)= -3.91233853E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.4384E+02 GPa]
- sigma(1 1)= 5.43908612E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.43908612E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.43701336E+02 sigma(2 1)= -1.15104954E-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= 24 24 24
ecut(hartree)= 3.000 => boxcut(ratio)= 2.36778
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 4.204802 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 10.000 => boxcut(ratio)= 2.16148
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 542 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 542 for ikpt= 1 by node 0
_setup2: Arith. and geom. avg. npw (full set) are 542.000 542.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 3, image: 3, }
solver: {iscf: 17, nstep: 4, nline: 4, wfoptalg: 10, }
tolerances: {toldff: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -187.81478147258 -1.878E+02 2.681E+00 1.338E+00 6.348E-02 6.348E-02
ETOT 2 -189.73922391987 -1.924E+00 5.598E-05 1.015E+00 7.737E-02 4.146E-02
ETOT 3 -189.67673404032 6.249E-02 1.545E-04 2.173E-01 2.072E-02 3.114E-02
ETOT 4 -189.67112641538 5.608E-03 6.844E-06 9.862E-02 6.084E-03 2.552E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84894039E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84894039E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.84828354E-02 sigma(2 1)= -4.48786888E-06
scprqt: WARNING -
nstep= 4 was not enough SCF cycles to converge;
maximum force difference= 6.084E-03 exceeds toldff= 1.000E-06
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 3, }
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: 5.608E-03, res2: 9.862E-02, residm: 6.844E-06, diffor: 6.084E-03, }
etotal : -1.89671126E+02
entropy : 0.00000000E+00
fermie : -1.15557266E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.84894039E-02, -4.48786888E-06, 0.00000000E+00, ]
- [ -4.48786888E-06, 1.84894039E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.84828354E-02, ]
pressure_GPa: -5.4391E+02
xred :
- [ -3.1141E-02, -3.1141E-02, -6.5435E-31, Na]
- [ 2.0604E-02, 4.7940E-01, 5.0000E-01, Na]
- [ 4.7940E-01, 2.0604E-02, 5.0000E-01, Na]
- [ 5.3114E-01, 5.3114E-01, -6.5435E-31, Na]
- [ 4.2233E-01, 7.7667E-02, -2.1755E-22, I]
- [ 7.7667E-02, 4.2233E-01, 2.1755E-22, I]
- [ -2.2664E-02, -2.2664E-02, 5.0000E-01, I]
- [ 5.2266E-01, 5.2266E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -1.46561682E-02, -1.46561682E-02, -0.00000000E+00, ]
- [ 1.39598592E-03, -1.39598592E-03, -0.00000000E+00, ]
- [ -1.39598592E-03, 1.39598592E-03, -0.00000000E+00, ]
- [ 1.46561682E-02, 1.46561682E-02, -0.00000000E+00, ]
- [ 2.55227898E-02, -2.55227898E-02, -0.00000000E+00, ]
- [ -2.55227898E-02, 2.55227898E-02, -0.00000000E+00, ]
- [ 5.08116958E-03, 5.08116958E-03, -0.00000000E+00, ]
- [ -5.08116958E-03, -5.08116958E-03, -0.00000000E+00, ]
force_length_stats: {min: 1.97422222E-03, max: 3.60946754E-02, mean: 1.64954271E-02, }
...
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 2.643777 2.643807 5.287583 -0.000030
2 1.60199 2.605603 2.605594 5.211197 0.000009
3 1.60199 2.605603 2.605594 5.211197 0.000009
4 1.60199 2.643777 2.643807 5.287583 -0.000030
5 2.30022 1.979755 1.991757 3.971512 -0.012002
6 2.30022 1.979755 1.991757 3.971512 -0.012002
7 2.30022 1.959549 1.960240 3.919790 -0.000691
8 2.30022 1.959549 1.960240 3.919790 -0.000691
---------------------------------------------------------------------
Sum: 18.377368 18.402797 36.780165 -0.025429
Total magnetization (from the atomic spheres): -0.025429
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 = -0.118554803703636
Compensation charge over fine fft grid = -0.030909027489622
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-3.11997 0.42285 -0.00024 0.00000 -0.00024 0.00002 0.00000 0.00002
0.42285 -0.05285 0.00004 0.00000 0.00004 -0.00000 0.00000 -0.00000
-0.00024 0.00004 -3.48998 0.00000 0.00003 0.31084 0.00000 -0.00000
0.00000 0.00000 0.00000 -3.48988 0.00000 0.00000 0.31083 0.00000
-0.00024 0.00004 0.00003 0.00000 -3.48998 -0.00000 0.00000 0.31084
0.00002 -0.00000 0.31084 0.00000 -0.00000 -0.02695 0.00000 0.00000
0.00000 0.00000 0.00000 0.31083 0.00000 0.00000 -0.02695 0.00000
0.00002 -0.00000 -0.00000 0.00000 0.31084 0.00000 0.00000 -0.02695
Atom # 1 - Spin component 2
-3.11998 0.42285 -0.00024 0.00000 -0.00024 0.00002 0.00000 0.00002
0.42285 -0.05285 0.00004 0.00000 0.00004 -0.00000 0.00000 -0.00000
-0.00024 0.00004 -3.48999 0.00000 0.00003 0.31084 0.00000 -0.00000
0.00000 0.00000 0.00000 -3.48989 0.00000 0.00000 0.31083 0.00000
-0.00024 0.00004 0.00003 0.00000 -3.48999 -0.00000 0.00000 0.31084
0.00002 -0.00000 0.31084 0.00000 -0.00000 -0.02695 0.00000 0.00000
0.00000 0.00000 0.00000 0.31083 0.00000 0.00000 -0.02695 0.00000
0.00002 -0.00000 -0.00000 0.00000 0.31084 0.00000 0.00000 -0.02695
Atom # 8 - Spin component 1
-1.04470 2.46736 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001
2.46736 -7.41186 -0.00001 0.00000 -0.00001 0.00008 0.00000 0.00008
-0.00000 -0.00001 -0.33141 0.00000 -0.00000 1.34053 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33149 0.00000 0.00000 1.34093 0.00000
-0.00000 -0.00001 -0.00000 0.00000 -0.33141 0.00001 0.00000 1.34053
-0.00001 0.00008 1.34053 0.00000 0.00001 -6.52850 0.00000 -0.00004
0.00000 0.00000 0.00000 1.34093 0.00000 0.00000 -6.53026 0.00000
-0.00001 0.00008 0.00001 0.00000 1.34053 -0.00004 0.00000 -6.52850
Atom # 8 - Spin component 2
-1.04469 2.46732 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000
2.46732 -7.41176 -0.00001 0.00000 -0.00001 0.00008 0.00000 0.00008
-0.00000 -0.00001 -0.33140 0.00000 -0.00000 1.34052 0.00000 0.00001
0.00000 0.00000 0.00000 -0.33148 0.00000 0.00000 1.34090 0.00000
-0.00000 -0.00001 -0.00000 0.00000 -0.33140 0.00001 0.00000 1.34052
-0.00000 0.00008 1.34052 0.00000 0.00001 -6.52843 0.00000 -0.00003
0.00000 0.00000 0.00000 1.34090 0.00000 0.00000 -6.53014 0.00000
-0.00000 0.00008 0.00001 0.00000 1.34052 -0.00003 0.00000 -6.52843
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.89931 0.36725 -0.00032 0.00000 -0.00032 -0.00201 0.00000 -0.00201
0.36725 0.50995 -0.00809 0.00000 -0.00809 -0.03315 0.00000 -0.03315
-0.00032 -0.00809 1.19703 0.00000 0.00083 7.40600 0.00000 0.00283
0.00000 0.00000 0.00000 1.19857 0.00000 0.00000 7.40774 0.00000
-0.00032 -0.00809 0.00083 0.00000 1.19703 0.00283 0.00000 7.40600
-0.00201 -0.03315 7.40600 0.00000 0.00283 45.83460 0.00000 0.00590
0.00000 0.00000 0.00000 7.40774 0.00000 0.00000 45.80063 0.00000
-0.00201 -0.03315 0.00283 0.00000 7.40600 0.00590 0.00000 45.83460
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 3 components have a value greater than 25.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Atom # 1 - Spin component 2
0.89931 0.36725 -0.00032 0.00000 -0.00032 -0.00199 0.00000 -0.00199
0.36725 0.51023 -0.00794 0.00000 -0.00794 -0.03247 0.00000 -0.03247
-0.00032 -0.00794 1.19706 0.00000 0.00085 7.40614 0.00000 0.00294
0.00000 0.00000 0.00000 1.19856 0.00000 0.00000 7.40770 0.00000
-0.00032 -0.00794 0.00085 0.00000 1.19706 0.00294 0.00000 7.40614
-0.00199 -0.03247 7.40614 0.00000 0.00294 45.83537 0.00000 0.00645
0.00000 0.00000 0.00000 7.40770 0.00000 0.00000 45.80056 0.00000
-0.00199 -0.03247 0.00294 0.00000 7.40614 0.00645 0.00000 45.83537
Atom # 8 - Spin component 1
0.89270 -0.03485 0.00049 0.00000 0.00049 -0.00012 0.00000 -0.00012
-0.03485 0.00361 -0.00052 0.00000 -0.00052 -0.00001 0.00000 -0.00001
0.00049 -0.00052 0.82975 0.00000 0.00195 0.00087 0.00000 -0.00012
0.00000 0.00000 0.00000 0.84005 0.00000 0.00000 0.00024 0.00000
0.00049 -0.00052 0.00195 0.00000 0.82975 -0.00012 0.00000 0.00087
-0.00012 -0.00001 0.00087 0.00000 -0.00012 0.00073 0.00000 -0.00006
0.00000 0.00000 0.00000 0.00024 0.00000 0.00000 0.00117 0.00000
-0.00012 -0.00001 -0.00012 0.00000 0.00087 -0.00006 0.00000 0.00073
Atom # 8 - Spin component 2
0.89271 -0.03484 0.00053 0.00000 0.00053 -0.00012 0.00000 -0.00012
-0.03484 0.00361 -0.00053 0.00000 -0.00053 -0.00001 0.00000 -0.00001
0.00053 -0.00053 0.82991 0.00000 0.00214 0.00086 0.00000 -0.00012
0.00000 0.00000 0.00000 0.84113 0.00000 0.00000 0.00023 0.00000
0.00053 -0.00053 0.00214 0.00000 0.82991 -0.00012 0.00000 0.00086
-0.00012 -0.00001 0.00086 0.00000 -0.00012 0.00073 0.00000 -0.00006
0.00000 0.00000 0.00000 0.00023 0.00000 0.00000 0.00117 0.00000
-0.00012 -0.00001 -0.00012 0.00000 0.00086 -0.00006 0.00000 0.00073
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.642E-07; max= 68.440E-07
reduced coordinates (array xred) for 8 atoms
-0.031141140675 -0.031141140675 -0.000000000000
0.020603983367 0.479396016636 0.500000000000
0.479396016636 0.020603983367 0.500000000000
0.531141140678 0.531141140678 -0.000000000000
0.422333144113 0.077666855890 -0.000000000000
0.077666855890 0.422333144113 0.000000000000
-0.022664391374 -0.022664391374 0.500000000000
0.522664391377 0.522664391377 0.500000000000
rms dE/dt= 1.5868E-01; max dE/dt= 3.3180E-01; dE/dt below (all hartree)
1 0.190530187182 0.190530187182 0.000000000000
2 -0.018147816914 0.018147816914 0.000000000000
3 0.018147816914 -0.018147816914 0.000000000000
4 -0.190530187182 -0.190530187182 0.000000000000
5 -0.331796267072 0.331796267072 0.000000000000
6 0.331796267072 -0.331796267072 0.000000000000
7 -0.066055204562 -0.066055204562 0.000000000000
8 0.066055204562 0.066055204562 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.21422936463137 -0.21422936463137 -0.00000000000000
2 0.14174105925151 3.29791079660413 3.43965185583500
3 3.29791079660413 0.14174105925151 3.43965185583500
4 3.65388122048701 3.65388122048701 -0.00000000000000
5 2.90535796585650 0.53429388999914 -0.00000000000000
6 0.53429388999914 2.90535796585650 0.00000000000000
7 -0.15591523170378 -0.15591523170378 3.43965185583500
8 3.59556708755942 3.59556708755942 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.01465616824476 -0.01465616824476 -0.00000000000000
2 0.00139598591646 -0.00139598591646 -0.00000000000000
3 -0.00139598591646 0.00139598591646 -0.00000000000000
4 0.01465616824476 0.01465616824476 -0.00000000000000
5 0.02552278977477 -0.02552278977477 -0.00000000000000
6 -0.02552278977477 0.02552278977477 -0.00000000000000
7 0.00508116958170 0.00508116958170 -0.00000000000000
8 -0.00508116958170 -0.00508116958170 -0.00000000000000
frms,max,avg= 1.2206440E-02 2.5522790E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.75365040963802 -0.75365040963802 -0.00000000000000
2 0.07178447601172 -0.07178447601172 -0.00000000000000
3 -0.07178447601172 0.07178447601172 -0.00000000000000
4 0.75365040963802 0.75365040963802 -0.00000000000000
5 1.31243450864029 -1.31243450864029 -0.00000000000000
6 -1.31243450864029 1.31243450864029 -0.00000000000000
7 0.26128422332050 0.26128422332050 -0.00000000000000
8 -0.26128422332050 -0.26128422332050 -0.00000000000000
frms,max,avg= 6.2768035E-01 1.3124345E+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) = -0.11556 Average Vxc (hartree)= -0.28294
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-3.73181 -3.72972 -3.71346 -3.69942 -0.92621 -0.91903 -0.90658 -0.89400
-0.87217 -0.86763 -0.86210 -0.85104 -0.84433 -0.83941 -0.82632 -0.82112
-0.53926 -0.52737 -0.52504 -0.51818 -0.20318 -0.19997 -0.19401 -0.18256
-0.17186 -0.16589 -0.15456 -0.15207 -0.15146 -0.14329 -0.14242 -0.11556
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.5000 0.0000 0.2500 (reduced coord)
-3.73181 -3.72973 -3.71348 -3.69943 -0.92625 -0.91907 -0.90660 -0.89405
-0.87223 -0.86767 -0.86213 -0.85109 -0.84439 -0.83947 -0.82634 -0.82117
-0.53968 -0.52741 -0.52509 -0.51860 -0.20378 -0.20015 -0.19418 -0.18262
-0.17196 -0.16594 -0.15463 -0.15217 -0.15164 -0.14345 -0.14254 -0.11631
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 3, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 5.25216301105869E+01
hartree : 3.64715744705074E+01
xc : -3.14297400316109E+01
Ewald energy : -1.12377114699861E+02
psp_core : 1.17964436789057E+01
local_psp : -1.12354346464465E+02
spherical_terms : -3.36447498541826E+01
total_energy : -1.89016302790120E+02
total_energy_eV : -5.14339517101993E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 3, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.87803567888206E+01
Ewald energy : -1.12377114699861E+02
psp_core : 1.17964436789057E+01
xc_dc : -3.40858556784931E+01
spherical_terms : 3.77575707288873E+00
total_energy_dc : -1.89671126415381E+02
total_energy_dc_eV : -5.16121382804751E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.84894039E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84894039E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.84828354E-02 sigma(2 1)= -4.48786888E-06
-Cartesian components of stress tensor (GPa) [Pressure= -5.4391E+02 GPa]
- sigma(1 1)= 5.43976952E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.43976952E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.43783700E+02 sigma(2 1)= -1.32037639E-01
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 3, image: 3, }
comment : Linear combination of ground state results
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -1.89567890E+02
entropy : 0.00000000E+00
fermie : -1.18741076E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.85741881E-02, -2.36788404E-05, 0.00000000E+00, ]
- [ -2.36788404E-05, 1.85741881E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.85827947E-02, ]
pressure_GPa: -5.4656E+02
cartesian_forces: # hartree/bohr
- [ -8.49699668E-03, -8.49699668E-03, 0.00000000E+00, ]
- [ 2.53050465E-03, -2.53050465E-03, 0.00000000E+00, ]
- [ -2.53050465E-03, 2.53050465E-03, 0.00000000E+00, ]
- [ 8.49699668E-03, 8.49699668E-03, 0.00000000E+00, ]
- [ 1.42375567E-03, -1.42375567E-03, 2.13794374E-23, ]
- [ -1.42375567E-03, 1.42375567E-03, -2.13794374E-23, ]
- [ 6.05384964E-03, 6.05384964E-03, 0.00000000E+00, ]
- [ -6.05384964E-03, -6.05384964E-03, 0.00000000E+00, ]
force_length_stats: {min: 2.01349458E-03, max: 1.20165679E-02, mean: 6.54254320E-03, }
...
== 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
cellcharge1 0.0000000000E+00
cellcharge_2img1 2.5000000000E-02
cellcharge_3img1 5.0000000000E-02
diemac 2.00000000E+00
ecut 3.00000000E+00 Hartree
etotal1 -1.8967657552E+02
etotal_2img1 -1.8967385468E+02
etotal_3img1 -1.8967112642E+02
fcart1 -1.4993223517E-02 -1.4993223517E-02 -0.0000000000E+00
1.3268190393E-03 -1.3268190393E-03 -0.0000000000E+00
-1.3268190393E-03 1.3268190393E-03 -0.0000000000E+00
1.4993223517E-02 1.4993223517E-02 -0.0000000000E+00
2.6764456213E-02 -2.6764456213E-02 1.0180684462E-24
-2.6764456213E-02 2.6764456213E-02 -1.0180684462E-24
5.0440537071E-03 5.0440537071E-03 -0.0000000000E+00
-5.0440537071E-03 -5.0440537071E-03 -0.0000000000E+00
fcart_2img1 -1.4827756863E-02 -1.4827756863E-02 -0.0000000000E+00
1.3591568287E-03 -1.3591568287E-03 -0.0000000000E+00
-1.3591568287E-03 1.3591568287E-03 -0.0000000000E+00
1.4827756863E-02 1.4827756863E-02 -0.0000000000E+00
2.6137280846E-02 -2.6137280846E-02 1.0180684462E-24
-2.6137280846E-02 2.6137280846E-02 -1.0180684462E-24
5.0659551250E-03 5.0659551250E-03 -0.0000000000E+00
-5.0659551250E-03 -5.0659551250E-03 -0.0000000000E+00
fcart_3img1 -1.4656168245E-02 -1.4656168245E-02 -0.0000000000E+00
1.3959859165E-03 -1.3959859165E-03 -0.0000000000E+00
-1.3959859165E-03 1.3959859165E-03 -0.0000000000E+00
1.4656168245E-02 1.4656168245E-02 -0.0000000000E+00
2.5522789775E-02 -2.5522789775E-02 -0.0000000000E+00
-2.5522789775E-02 2.5522789775E-02 -0.0000000000E+00
5.0811695817E-03 5.0811695817E-03 -0.0000000000E+00
-5.0811695817E-03 -5.0811695817E-03 -0.0000000000E+00
- fftalg 512
imgmov 6
ionmov 2
ixc -101130
jdtset 1
kpt 5.00000000E-01 0.00000000E+00 2.50000000E-01
kptrlatt 1 1 0 -1 1 0 0 0 2
kptrlen 1.83847763E+01
mixesimgf -5.90000000E+01 8.00000000E+01 -2.00000000E+01
P mkmem 1
natom 8
nband 32
ndtset 1
ndynimage 3
ngfft 24 24 24
ngfftdg 40 40 40
nimage 3
nkpt 1
nspden 2
nsppol 2
nstep 4
nsym 8
ntimimage 3
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
pawecutdg 1.00000000E+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
strten1 1.8484817300E-02 1.8484817300E-02 1.8477345269E-02
0.0000000000E+00 0.0000000000E+00 -3.3822180394E-06
strten_2img1 1.8487081088E-02 1.8487081088E-02 1.8480035919E-02
0.0000000000E+00 0.0000000000E+00 -3.9123385295E-06
strten_3img1 1.8489403913E-02 1.8489403913E-02 1.8482835398E-02
0.0000000000E+00 0.0000000000E+00 -4.4878688837E-06
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
typat 1 1 1 1 2 2 2 2
useylm 1
xangst -2.1422936463E-01 -2.1422936463E-01 -4.5014937025E-30
1.4174105925E-01 3.2979107966E+00 3.4396518558E+00
3.2979107966E+00 1.4174105925E-01 3.4396518558E+00
3.6538812205E+00 3.6538812205E+00 -4.5014937025E-30
2.9053579659E+00 5.3429389000E-01 -1.4965681129E-21
5.3429389000E-01 2.9053579659E+00 1.4965681039E-21
-1.5591523170E-01 -1.5591523170E-01 3.4396518558E+00
3.5955670876E+00 3.5955670876E+00 3.4396518558E+00
xcart -4.0483482878E-01 -4.0483482878E-01 -8.5065902866E-30
2.6785178377E-01 6.2321482163E+00 6.5000000000E+00
6.2321482163E+00 2.6785178377E-01 6.5000000000E+00
6.9048348288E+00 6.9048348288E+00 -8.5065902866E-30
5.4903308735E+00 1.0096691266E+00 -2.8281038725E-21
1.0096691266E+00 5.4903308735E+00 2.8281038555E-21
-2.9463708787E-01 -2.9463708787E-01 6.5000000000E+00
6.7946370879E+00 6.7946370879E+00 6.5000000000E+00
xred -3.1141140675E-02 -3.1141140675E-02 -6.5435309897E-31
2.0603983367E-02 4.7939601664E-01 5.0000000000E-01
4.7939601664E-01 2.0603983367E-02 5.0000000000E-01
5.3114114068E-01 5.3114114068E-01 -6.5435309897E-31
4.2233314411E-01 7.7666855890E-02 -2.1754645173E-22
7.7666855890E-02 4.2233314411E-01 2.1754645042E-22
-2.2664391374E-02 -2.2664391374E-02 5.0000000000E-01
5.2266439138E-01 5.2266439138E-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] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [2] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [3] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [4] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 14.9 wall= 15.0
================================================================================
Calculation completed.
.Delivered 90 WARNINGs and 17 COMMENTs to log file.
+Overall time at end (sec) : cpu= 14.9 wall= 15.0
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