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.Version 9.4.1 of ABINIT
.(MPI version, prepared for a x86_64_linux_gnu10.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Sun 21 Mar 2021.
- ( at 16h47 )
- input file -> tpsic_01.abi
- output file -> tpsic_01.abo
- root for input files -> tpsic_01i
- root for output files -> tpsic_01o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze-9.4/tests//Pspdir/Psdj_paw_pbe_std/Na.xml
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze-9.4/tests//Pspdir/Psdj_paw_pbe_std/I.xml
Symmetries : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 2 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 50 mpssoang = 2 mqgrid = 3702
natom = 8 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 192 n1xccc = 1 ntypat = 2
occopt = 0 xclevel = 2
- mband = 32 mffmem = 1 mkmem = 1
mpw = 3667 nfft = 125000 nkpt = 1
Pmy_natom= 1
nimage = 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 80 nfftf = 512000
================================================================================
P This job should need less than 260.992 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 3.583 Mbytes ; DEN or POT disk file : 7.815 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 3 , fftalg0 =312 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.3000000000E+01 1.3000000000E+01 1.3000000000E+01 Bohr
amu 2.29897680E+01 1.26904470E+02
cellcharge 0.0000000000E+00
cellcharge_2img 2.5000000000E-02
cellcharge_3img 5.0000000000E-02
chkprim 0
densfor_pred 6
diemac 2.00000000E+00
ecut 1.70000000E+01 Hartree
- fftalg 312
imgmov 6
ionmov 2
ixc -101130
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 2.60000000E+01
mixesimgf -5.90000000E+01 8.00000000E+01 -2.00000000E+01
P mkmem 1
natom 8
nband 32
ndynimage 3
ngfft 50 50 50
ngfftdg 80 80 80
nimage 3
nkpt 1
nblock_lobpcg 16
- npband 2
- npimage 3
- np_spkpt 4
nspden 2
nsppol 2
nstep 20
nsym 192
ntypat 2
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paral_kgb 1
pawecutdg 4.00000000E+01 Hartree
prtden 0
prtebands 0
prteig 0
prtgsr 0
prtvol 1
prtwf 0
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
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toldfe 1.00000000E-08 Hartree
tolimg 5.00000000E-06 Hartree
tolmxf 1.00000000E-05
typat 1 1 1 1 2 2 2 2
useylm 1
wfoptalg 114
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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znucl 11.00000 53.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 24, omp_nthreads: -1 (-1 if OMP is not activated)
- --> not optimal distribution: autoparal keyword recommended in input file <--
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 8, nkpt: 1, mband: 32, nsppol: 2, nspinor: 1, nspden: 2, mpw: 3667, }
cutoff_energies: {ecut: 17.0, pawecutdg: 40.0, }
electrons: {nelect: 6.40000000E+01, charge: 0.00000000E+00, occopt: 0.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 17, paral_kgb: 1, }
...
================================================================================
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES FOR 1 TIME STEP
================================================================================
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 1/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze-9.4/tests//Pspdir/Psdj_paw_pbe_std/Na.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze-9.4/tests//Pspdir/Psdj_paw_pbe_std/Na.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze-9.4/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/ABINIT/scope_gnu_10.2_paral/trunk__gonze-9.4/tests//Pspdir/Psdj_paw_pbe_std/I.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze-9.4/tests//Pspdir/Psdj_paw_pbe_std/I.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze-9.4/tests//Pspdir/Psdj_paw_pbe_std/I.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 2.30022271
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2000 , AA= 0.12610E-03 BB= 0.66836E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.10879093
mmax= 2000
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1792 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
2.59167868E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -239.45283519389 -2.395E+02 5.958E-04 2.519E+00
ETOT 2 -239.45069434126 2.141E-03 1.670E-09 4.192E-01
ETOT 3 -239.45125668647 -5.623E-04 1.962E-09 7.316E-02
ETOT 4 -239.45164326528 -3.866E-04 6.685E-10 1.406E-03
ETOT 5 -239.45166114914 -1.788E-05 1.736E-11 1.190E-04
ETOT 6 -239.45166425365 -3.105E-06 3.927E-12 1.097E-06
ETOT 7 -239.45166428632 -3.267E-08 2.110E-13 1.484E-07
ETOT 8 -239.45166428848 -2.159E-09 1.118E-14 3.513E-09
ETOT 9 -239.45166428857 -9.220E-11 3.001E-16 5.468E-11
At SCF step 9, etot is converged :
for the second time, diff in etot= 9.220E-11 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.63026755E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.63026755E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.63026755E-05 sigma(2 1)= 0.00000000E+00
--- !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: -9.220E-11, res2: 5.468E-11, residm: 3.001E-16, diffor: null, }
etotal : -2.39451664E+02
entropy : 0.00000000E+00
fermie : -1.67480025E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.63026755E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.63026755E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.63026755E-05, ]
pressure_GPa: -2.2449E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Na]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Na]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Na]
- [ 5.0000E-01, 0.0000E+00, 0.0000E+00, I]
- [ 0.0000E+00, 5.0000E-01, 0.0000E+00, I]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, I]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.803450 3.803450 7.606900 0.000000
2 1.60199 3.803450 3.803450 7.606900 0.000000
3 1.60199 3.803450 3.803450 7.606900 0.000000
4 1.60199 3.803450 3.803450 7.606900 0.000000
5 2.30022 1.995462 1.995462 3.990924 0.000000
6 2.30022 1.995462 1.995462 3.990924 0.000000
7 2.30022 1.995462 1.995462 3.990924 0.000000
8 2.30022 1.995462 1.995462 3.990924 0.000000
---------------------------------------------------------------------
Sum: 23.195647 23.195647 46.391295 0.000000
Total magnetization (from the atomic spheres): 0.000000
Total magnetization (exact up - dn): 0.000000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.537492346630163
Compensation charge over fine fft grid = 11.537260108990690
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05208 0.22858 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.22858 -0.01907 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -1.63594 0.00000 0.00000 0.11270 0.00000 0.00000
0.00000 0.00000 0.00000 -1.63594 0.00000 0.00000 0.11270 0.00000
0.00000 0.00000 0.00000 0.00000 -1.63594 0.00000 0.00000 0.11270
0.00000 0.00000 0.11270 0.00000 0.00000 -0.00593 0.00000 0.00000
0.00000 0.00000 0.00000 0.11270 0.00000 0.00000 -0.00593 0.00000
0.00000 0.00000 0.00000 0.00000 0.11270 0.00000 0.00000 -0.00593
Atom # 1 - Spin component 2
-2.05208 0.22858 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.22858 -0.01907 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -1.63594 0.00000 0.00000 0.11270 0.00000 0.00000
0.00000 0.00000 0.00000 -1.63594 0.00000 0.00000 0.11270 0.00000
0.00000 0.00000 0.00000 0.00000 -1.63594 0.00000 0.00000 0.11270
0.00000 0.00000 0.11270 0.00000 0.00000 -0.00593 0.00000 0.00000
0.00000 0.00000 0.00000 0.11270 0.00000 0.00000 -0.00593 0.00000
0.00000 0.00000 0.00000 0.00000 0.11270 0.00000 0.00000 -0.00593
Atom # 8 - Spin component 1
-1.04040 2.45567 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2.45567 -7.38035 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.33058 0.00000 0.00000 1.33645 0.00000 0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33645 0.00000
0.00000 0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33645
0.00000 0.00000 1.33645 0.00000 0.00000 -6.50924 0.00000 0.00000
0.00000 0.00000 0.00000 1.33645 0.00000 0.00000 -6.50924 0.00000
0.00000 0.00000 0.00000 0.00000 1.33645 0.00000 0.00000 -6.50924
Atom # 8 - Spin component 2
-1.04040 2.45567 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2.45567 -7.38035 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.33058 0.00000 0.00000 1.33645 0.00000 0.00000
0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33645 0.00000
0.00000 0.00000 0.00000 0.00000 -0.33058 0.00000 0.00000 1.33645
0.00000 0.00000 1.33645 0.00000 0.00000 -6.50924 0.00000 0.00000
0.00000 0.00000 0.00000 1.33645 0.00000 0.00000 -6.50924 0.00000
0.00000 0.00000 0.00000 0.00000 1.33645 0.00000 0.00000 -6.50924
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00912 0.03790 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.03790 0.13615 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00635 0.00000 0.00000 0.03027 0.00000 0.00000
0.00000 0.00000 0.00000 1.00635 0.00000 0.00000 0.03027 0.00000
0.00000 0.00000 0.00000 0.00000 1.00635 0.00000 0.00000 0.03027
0.00000 0.00000 0.03027 0.00000 0.00000 0.14698 0.00000 0.00000
0.00000 0.00000 0.00000 0.03027 0.00000 0.00000 0.14698 0.00000
0.00000 0.00000 0.00000 0.00000 0.03027 0.00000 0.00000 0.14698
Atom # 1 - Spin component 2
1.00912 0.03790 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.03790 0.13615 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00635 0.00000 0.00000 0.03027 0.00000 0.00000
0.00000 0.00000 0.00000 1.00635 0.00000 0.00000 0.03027 0.00000
0.00000 0.00000 0.00000 0.00000 1.00635 0.00000 0.00000 0.03027
0.00000 0.00000 0.03027 0.00000 0.00000 0.14698 0.00000 0.00000
0.00000 0.00000 0.00000 0.03027 0.00000 0.00000 0.14698 0.00000
0.00000 0.00000 0.00000 0.00000 0.03027 0.00000 0.00000 0.14698
Atom # 8 - Spin component 1
0.97643 0.00391 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00391 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.89245 0.00000 0.00000 0.00405 0.00000 0.00000
0.00000 0.00000 0.00000 0.89245 0.00000 0.00000 0.00405 0.00000
0.00000 0.00000 0.00000 0.00000 0.89245 0.00000 0.00000 0.00405
0.00000 0.00000 0.00405 0.00000 0.00000 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00405 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 0.00000 0.00000 0.00405 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97643 0.00391 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00391 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.89245 0.00000 0.00000 0.00405 0.00000 0.00000
0.00000 0.00000 0.00000 0.89245 0.00000 0.00000 0.00405 0.00000
0.00000 0.00000 0.00000 0.00000 0.89245 0.00000 0.00000 0.00405
0.00000 0.00000 0.00405 0.00000 0.00000 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00405 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 0.00000 0.00000 0.00405 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 58.932E-18; max= 30.009E-17
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.000000000000
0.500000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.000000000000
0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
5 0.000000000000 0.000000000000 0.000000000000
6 0.000000000000 0.000000000000 0.000000000000
7 0.000000000000 0.000000000000 0.000000000000
8 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 3.43965185583500 3.43965185583500
3 3.43965185583500 0.00000000000000 3.43965185583500
4 3.43965185583500 3.43965185583500 0.00000000000000
5 3.43965185583500 0.00000000000000 0.00000000000000
6 0.00000000000000 3.43965185583500 0.00000000000000
7 0.00000000000000 0.00000000000000 3.43965185583500
8 3.43965185583500 3.43965185583500 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 -0.00000000000000 -0.00000000000000 -0.00000000000000
6 -0.00000000000000 -0.00000000000000 -0.00000000000000
7 -0.00000000000000 -0.00000000000000 -0.00000000000000
8 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 -0.00000000000000 -0.00000000000000 -0.00000000000000
6 -0.00000000000000 -0.00000000000000 -0.00000000000000
7 -0.00000000000000 -0.00000000000000 -0.00000000000000
8 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.16748 Average Vxc (hartree)= -0.25563
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03325 -2.03324 -2.03324 -2.03324 -1.00081 -1.00081 -1.00081 -1.00081
-1.00080 -1.00080 -1.00080 -1.00079 -1.00079 -1.00079 -1.00079 -1.00079
-0.55140 -0.54726 -0.54726 -0.54726 -0.21255 -0.21255 -0.21255 -0.19886
-0.18773 -0.18773 -0.18773 -0.17747 -0.17747 -0.17747 -0.16748 -0.16748
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03325 -2.03324 -2.03324 -2.03324 -1.00081 -1.00081 -1.00081 -1.00081
-1.00080 -1.00080 -1.00080 -1.00079 -1.00079 -1.00079 -1.00079 -1.00079
-0.55140 -0.54726 -0.54726 -0.54726 -0.21255 -0.21255 -0.21255 -0.19886
-0.18773 -0.18773 -0.18773 -0.17747 -0.17747 -0.17747 -0.16748 -0.16748
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98446892497135E+01
hartree : 8.46032927357636E+01
xc : -2.77744934890681E+01
Ewald energy : -1.12821294327011E+02
psp_core : 1.17964436789057E+01
local_psp : -1.81870813194551E+02
spherical_terms : -6.32294889259766E+01
total_energy : -2.39451664272225E+02
total_energy_eV : -6.51581115242735E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.92056999107906E+01
Ewald energy : -1.12821294327011E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.33195531365341E+01
spherical_terms : -5.90156059314308E+00
total_energy_dc : -2.39451664288573E+02
total_energy_dc_eV : -6.51581115287222E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.63026755E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.63026755E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.63026755E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.2449E+00 GPa]
- sigma(1 1)= 2.24490184E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.24490184E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.24490184E+00 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 2/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze-9.4/tests//Pspdir/Psdj_paw_pbe_std/Na.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze-9.4/tests//Pspdir/Psdj_paw_pbe_std/Na.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze-9.4/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/ABINIT/scope_gnu_10.2_paral/trunk__gonze-9.4/tests//Pspdir/Psdj_paw_pbe_std/I.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze-9.4/tests//Pspdir/Psdj_paw_pbe_std/I.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze-9.4/tests//Pspdir/Psdj_paw_pbe_std/I.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 2.30022271
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2000 , AA= 0.12610E-03 BB= 0.66836E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.10879093
mmax= 2000
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1792 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
2.59167868E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -239.44813499028 -2.394E+02 5.958E-04 2.464E+00
ETOT 2 -239.44650535937 1.630E-03 1.653E-09 4.125E-01
ETOT 3 -239.44707332109 -5.680E-04 1.893E-09 7.193E-02
ETOT 4 -239.44745570068 -3.824E-04 6.606E-10 1.401E-03
ETOT 5 -239.44747349903 -1.780E-05 1.739E-11 1.178E-04
ETOT 6 -239.44747656158 -3.063E-06 4.008E-12 1.082E-06
ETOT 7 -239.44747659399 -3.240E-08 2.097E-13 1.335E-07
ETOT 8 -239.44747659615 -2.167E-09 1.115E-14 3.782E-09
ETOT 9 -239.44747659624 -8.703E-11 3.573E-16 5.229E-11
At SCF step 9, etot is converged :
for the second time, diff in etot= 8.703E-11 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.67368820E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.67368820E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.67368820E-05 sigma(2 1)= 0.00000000E+00
--- !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: -8.703E-11, res2: 5.229E-11, residm: 3.573E-16, diffor: null, }
etotal : -2.39447477E+02
entropy : 0.00000000E+00
fermie : -1.67535516E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.67368820E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.67368820E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.67368820E-05, ]
pressure_GPa: -2.2577E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Na]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Na]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Na]
- [ 5.0000E-01, 0.0000E+00, 0.0000E+00, I]
- [ 0.0000E+00, 5.0000E-01, 0.0000E+00, I]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, I]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.803424 3.803424 7.606849 -0.000000
2 1.60199 3.803424 3.803424 7.606849 -0.000000
3 1.60199 3.803424 3.803424 7.606849 -0.000000
4 1.60199 3.803424 3.803424 7.606849 -0.000000
5 2.30022 1.993119 1.996439 3.989557 -0.003320
6 2.30022 1.993119 1.996439 3.989557 -0.003320
7 2.30022 1.993119 1.996439 3.989557 -0.003320
8 2.30022 1.993119 1.996439 3.989557 -0.003320
---------------------------------------------------------------------
Sum: 23.186172 23.199452 46.385624 -0.013281
Total magnetization (from the atomic spheres): -0.013281
Total magnetization (exact up - dn): -0.025000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.537234259528180
Compensation charge over fine fft grid = 11.537002058900386
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05203 0.22857 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.22857 -0.01907 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -1.63585 0.00000 0.00000 0.11269 0.00000 0.00000
0.00000 0.00000 0.00000 -1.63585 0.00000 0.00000 0.11269 0.00000
0.00000 0.00000 0.00000 0.00000 -1.63585 0.00000 0.00000 0.11269
0.00000 0.00000 0.11269 0.00000 0.00000 -0.00593 0.00000 0.00000
0.00000 0.00000 0.00000 0.11269 0.00000 0.00000 -0.00593 0.00000
0.00000 0.00000 0.00000 0.00000 0.11269 0.00000 0.00000 -0.00593
Atom # 1 - Spin component 2
-2.05203 0.22857 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.22857 -0.01907 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -1.63585 0.00000 0.00000 0.11269 0.00000 0.00000
0.00000 0.00000 0.00000 -1.63585 0.00000 0.00000 0.11269 0.00000
0.00000 0.00000 0.00000 0.00000 -1.63585 0.00000 0.00000 0.11269
0.00000 0.00000 0.11269 0.00000 0.00000 -0.00593 0.00000 0.00000
0.00000 0.00000 0.00000 0.11269 0.00000 0.00000 -0.00593 0.00000
0.00000 0.00000 0.00000 0.00000 0.11269 0.00000 0.00000 -0.00593
Atom # 8 - Spin component 1
-1.04034 2.45548 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2.45548 -7.37981 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.33057 0.00000 0.00000 1.33640 0.00000 0.00000
0.00000 0.00000 0.00000 -0.33057 0.00000 0.00000 1.33640 0.00000
0.00000 0.00000 0.00000 0.00000 -0.33057 0.00000 0.00000 1.33640
0.00000 0.00000 1.33640 0.00000 0.00000 -6.50898 0.00000 0.00000
0.00000 0.00000 0.00000 1.33640 0.00000 0.00000 -6.50898 0.00000
0.00000 0.00000 0.00000 0.00000 1.33640 0.00000 0.00000 -6.50898
Atom # 8 - Spin component 2
-1.04031 2.45544 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2.45544 -7.37972 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.33056 0.00000 0.00000 1.33636 0.00000 0.00000
0.00000 0.00000 0.00000 -0.33056 0.00000 0.00000 1.33636 0.00000
0.00000 0.00000 0.00000 0.00000 -0.33056 0.00000 0.00000 1.33636
0.00000 0.00000 1.33636 0.00000 0.00000 -6.50884 0.00000 0.00000
0.00000 0.00000 0.00000 1.33636 0.00000 0.00000 -6.50884 0.00000
0.00000 0.00000 0.00000 0.00000 1.33636 0.00000 0.00000 -6.50884
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00912 0.03789 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.03789 0.13589 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00635 0.00000 0.00000 0.03028 0.00000 0.00000
0.00000 0.00000 0.00000 1.00635 0.00000 0.00000 0.03028 0.00000
0.00000 0.00000 0.00000 0.00000 1.00635 0.00000 0.00000 0.03028
0.00000 0.00000 0.03028 0.00000 0.00000 0.14659 0.00000 0.00000
0.00000 0.00000 0.00000 0.03028 0.00000 0.00000 0.14659 0.00000
0.00000 0.00000 0.00000 0.00000 0.03028 0.00000 0.00000 0.14659
Atom # 1 - Spin component 2
1.00912 0.03789 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.03789 0.13574 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00635 0.00000 0.00000 0.03027 0.00000 0.00000
0.00000 0.00000 0.00000 1.00635 0.00000 0.00000 0.03027 0.00000
0.00000 0.00000 0.00000 0.00000 1.00635 0.00000 0.00000 0.03027
0.00000 0.00000 0.03027 0.00000 0.00000 0.14660 0.00000 0.00000
0.00000 0.00000 0.00000 0.03027 0.00000 0.00000 0.14660 0.00000
0.00000 0.00000 0.00000 0.00000 0.03027 0.00000 0.00000 0.14660
Atom # 8 - Spin component 1
0.97654 0.00387 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00387 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.89070 0.00000 0.00000 0.00401 0.00000 0.00000
0.00000 0.00000 0.00000 0.89070 0.00000 0.00000 0.00401 0.00000
0.00000 0.00000 0.00000 0.00000 0.89070 0.00000 0.00000 0.00401
0.00000 0.00000 0.00401 0.00000 0.00000 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00401 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 0.00000 0.00000 0.00401 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97659 0.00390 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00390 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.89305 0.00000 0.00000 0.00403 0.00000 0.00000
0.00000 0.00000 0.00000 0.89305 0.00000 0.00000 0.00403 0.00000
0.00000 0.00000 0.00000 0.00000 0.89305 0.00000 0.00000 0.00403
0.00000 0.00000 0.00403 0.00000 0.00000 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00403 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 0.00000 0.00000 0.00403 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 55.754E-18; max= 35.733E-17
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.000000000000
0.500000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.000000000000
0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
5 0.000000000000 0.000000000000 0.000000000000
6 0.000000000000 0.000000000000 0.000000000000
7 0.000000000000 0.000000000000 0.000000000000
8 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 3.43965185583500 3.43965185583500
3 3.43965185583500 0.00000000000000 3.43965185583500
4 3.43965185583500 3.43965185583500 0.00000000000000
5 3.43965185583500 0.00000000000000 0.00000000000000
6 0.00000000000000 3.43965185583500 0.00000000000000
7 0.00000000000000 0.00000000000000 3.43965185583500
8 3.43965185583500 3.43965185583500 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 -0.00000000000000 -0.00000000000000 -0.00000000000000
6 -0.00000000000000 -0.00000000000000 -0.00000000000000
7 -0.00000000000000 -0.00000000000000 -0.00000000000000
8 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 -0.00000000000000 -0.00000000000000 -0.00000000000000
6 -0.00000000000000 -0.00000000000000 -0.00000000000000
7 -0.00000000000000 -0.00000000000000 -0.00000000000000
8 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.16754 Average Vxc (hartree)= -0.25553
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03306 -2.03305 -2.03305 -2.03305 -1.00063 -1.00063 -1.00063 -1.00062
-1.00062 -1.00062 -1.00062 -1.00061 -1.00061 -1.00060 -1.00060 -1.00060
-0.55151 -0.54739 -0.54739 -0.54739 -0.21255 -0.21255 -0.21255 -0.19887
-0.18776 -0.18776 -0.18776 -0.17751 -0.17751 -0.17751 -0.16754 -0.16754
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03306 -2.03305 -2.03305 -2.03305 -1.00063 -1.00063 -1.00063 -1.00062
-1.00062 -1.00062 -1.00062 -1.00061 -1.00061 -1.00060 -1.00060 -1.00060
-0.55165 -0.54753 -0.54753 -0.54753 -0.21267 -0.21267 -0.21267 -0.19899
-0.18789 -0.18789 -0.18789 -0.17765 -0.17765 -0.17765 -0.16768 -0.16768
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98377499315345E+01
hartree : 8.46034188371910E+01
xc : -2.77665743280836E+01
Ewald energy : -1.12821294327011E+02
psp_core : 1.17964436789057E+01
local_psp : -1.81869253272172E+02
spherical_terms : -6.32279671039040E+01
total_energy : -2.39447476583540E+02
total_energy_eV : -6.51569719962306E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91992933263635E+01
Ewald energy : -1.12821294327011E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.33220383700329E+01
spherical_terms : -5.90129425173969E+00
total_energy_dc : -2.39447476596242E+02
total_energy_dc_eV : -6.51569719996870E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.67368820E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.67368820E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.67368820E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.2577E+00 GPa]
- sigma(1 1)= 2.25767663E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.25767663E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.25767663E+00 sigma(2 1)= 0.00000000E+00
--------------------------------------------------------------------------------
LINEAR COMBINATION OF CONSTRAINED DFT ENERGIES - CELL # 3/ 3
--------------------------------------------------------------------------------
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 13.0000000 0.0000000 0.0000000 G(1)= 0.0769231 0.0000000 0.0000000
R(2)= 0.0000000 13.0000000 0.0000000 G(2)= 0.0000000 0.0769231 0.0000000
R(3)= 0.0000000 0.0000000 13.0000000 G(3)= 0.0000000 0.0000000 0.0769231
Unit cell volume ucvol= 2.1970000E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 50 50 50
ecut(hartree)= 17.000 => boxcut(ratio)= 2.07223
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 80 80
ecut(hartree)= 40.000 => boxcut(ratio)= 2.16148
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze-9.4/tests//Pspdir/Psdj_paw_pbe_std/Na.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze-9.4/tests//Pspdir/Psdj_paw_pbe_std/Na.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze-9.4/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/ABINIT/scope_gnu_10.2_paral/trunk__gonze-9.4/tests//Pspdir/Psdj_paw_pbe_std/I.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze-9.4/tests//Pspdir/Psdj_paw_pbe_std/I.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT/scope_gnu_10.2_paral/trunk__gonze-9.4/tests//Pspdir/Psdj_paw_pbe_std/I.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 2.30022271
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2000 , AA= 0.12610E-03 BB= 0.66836E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.10879093
mmax= 2000
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1792 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
2.59167868E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 0
P newkpt: treating 32 bands with npw= 3667 for ikpt= 1 by node 3
_setup2: Arith. and geom. avg. npw (full set) are 3667.000 3667.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -239.44343478667 -2.394E+02 5.958E-04 2.409E+00
ETOT 2 -239.44231479727 1.120E-03 1.636E-09 4.058E-01
ETOT 3 -239.44288842279 -5.736E-04 1.828E-09 7.069E-02
ETOT 4 -239.44326672941 -3.783E-04 6.526E-10 1.396E-03
ETOT 5 -239.44328445952 -1.773E-05 1.733E-11 1.166E-04
ETOT 6 -239.44328748110 -3.022E-06 4.099E-12 1.074E-06
ETOT 7 -239.44328751332 -3.222E-08 2.090E-13 1.226E-07
ETOT 8 -239.44328751548 -2.154E-09 1.140E-14 4.336E-09
ETOT 9 -239.44328751555 -7.023E-11 4.675E-16 5.975E-11
At SCF step 9, etot is converged :
for the second time, diff in etot= 7.023E-11 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.71716975E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.71716975E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.71716975E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 13.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 13.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 13.0000000, ]
lattice_lengths: [ 13.00000, 13.00000, 13.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1970000E+03
convergence: {deltae: -7.023E-11, res2: 5.975E-11, residm: 4.675E-16, diffor: null, }
etotal : -2.39443288E+02
entropy : 0.00000000E+00
fermie : -1.67591113E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.71716975E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.71716975E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 7.71716975E-05, ]
pressure_GPa: -2.2705E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Na]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Na]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Na]
- [ 5.0000E-01, 0.0000E+00, 0.0000E+00, I]
- [ 0.0000E+00, 5.0000E-01, 0.0000E+00, I]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, I]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, I]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 1.60199 3.803398 3.803399 7.606797 -0.000000
2 1.60199 3.803398 3.803399 7.606797 -0.000000
3 1.60199 3.803398 3.803399 7.606797 -0.000000
4 1.60199 3.803398 3.803399 7.606797 -0.000000
5 2.30022 1.990774 1.997416 3.988190 -0.006642
6 2.30022 1.990774 1.997416 3.988190 -0.006642
7 2.30022 1.990774 1.997416 3.988190 -0.006642
8 2.30022 1.990774 1.997416 3.988190 -0.006642
---------------------------------------------------------------------
Sum: 23.176690 23.203258 46.379948 -0.026567
Total magnetization (from the atomic spheres): -0.026567
Total magnetization (exact up - dn): -0.050000
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 11.536975759884001
Compensation charge over fine fft grid = 11.536743744569813
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
-2.05197 0.22856 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.22856 -0.01907 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -1.63576 0.00000 0.00000 0.11268 0.00000 0.00000
0.00000 0.00000 0.00000 -1.63576 0.00000 0.00000 0.11268 0.00000
0.00000 0.00000 0.00000 0.00000 -1.63576 0.00000 0.00000 0.11268
0.00000 0.00000 0.11268 0.00000 0.00000 -0.00593 0.00000 0.00000
0.00000 0.00000 0.00000 0.11268 0.00000 0.00000 -0.00593 0.00000
0.00000 0.00000 0.00000 0.00000 0.11268 0.00000 0.00000 -0.00593
Atom # 1 - Spin component 2
-2.05197 0.22856 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.22856 -0.01907 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -1.63576 0.00000 0.00000 0.11268 0.00000 0.00000
0.00000 0.00000 0.00000 -1.63576 0.00000 0.00000 0.11268 0.00000
0.00000 0.00000 0.00000 0.00000 -1.63576 0.00000 0.00000 0.11268
0.00000 0.00000 0.11268 0.00000 0.00000 -0.00593 0.00000 0.00000
0.00000 0.00000 0.00000 0.11268 0.00000 0.00000 -0.00593 0.00000
0.00000 0.00000 0.00000 0.00000 0.11268 0.00000 0.00000 -0.00593
Atom # 8 - Spin component 1
-1.04027 2.45530 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2.45530 -7.37928 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.33057 0.00000 0.00000 1.33635 0.00000 0.00000
0.00000 0.00000 0.00000 -0.33057 0.00000 0.00000 1.33635 0.00000
0.00000 0.00000 0.00000 0.00000 -0.33057 0.00000 0.00000 1.33635
0.00000 0.00000 1.33635 0.00000 0.00000 -6.50871 0.00000 0.00000
0.00000 0.00000 0.00000 1.33635 0.00000 0.00000 -6.50871 0.00000
0.00000 0.00000 0.00000 0.00000 1.33635 0.00000 0.00000 -6.50871
Atom # 8 - Spin component 2
-1.04023 2.45520 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2.45520 -7.37910 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.33055 0.00000 0.00000 1.33628 0.00000 0.00000
0.00000 0.00000 0.00000 -0.33055 0.00000 0.00000 1.33628 0.00000
0.00000 0.00000 0.00000 0.00000 -0.33055 0.00000 0.00000 1.33628
0.00000 0.00000 1.33628 0.00000 0.00000 -6.50844 0.00000 0.00000
0.00000 0.00000 0.00000 1.33628 0.00000 0.00000 -6.50844 0.00000
0.00000 0.00000 0.00000 0.00000 1.33628 0.00000 0.00000 -6.50844
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
1.00912 0.03789 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.03789 0.13562 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00635 0.00000 0.00000 0.03028 0.00000 0.00000
0.00000 0.00000 0.00000 1.00635 0.00000 0.00000 0.03028 0.00000
0.00000 0.00000 0.00000 0.00000 1.00635 0.00000 0.00000 0.03028
0.00000 0.00000 0.03028 0.00000 0.00000 0.14621 0.00000 0.00000
0.00000 0.00000 0.00000 0.03028 0.00000 0.00000 0.14621 0.00000
0.00000 0.00000 0.00000 0.00000 0.03028 0.00000 0.00000 0.14621
Atom # 1 - Spin component 2
1.00912 0.03789 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.03789 0.13532 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.00635 0.00000 0.00000 0.03027 0.00000 0.00000
0.00000 0.00000 0.00000 1.00635 0.00000 0.00000 0.03027 0.00000
0.00000 0.00000 0.00000 0.00000 1.00635 0.00000 0.00000 0.03027
0.00000 0.00000 0.03027 0.00000 0.00000 0.14622 0.00000 0.00000
0.00000 0.00000 0.00000 0.03027 0.00000 0.00000 0.14622 0.00000
0.00000 0.00000 0.00000 0.00000 0.03027 0.00000 0.00000 0.14622
Atom # 8 - Spin component 1
0.97664 0.00383 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00383 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.88895 0.00000 0.00000 0.00398 0.00000 0.00000
0.00000 0.00000 0.00000 0.88895 0.00000 0.00000 0.00398 0.00000
0.00000 0.00000 0.00000 0.00000 0.88895 0.00000 0.00000 0.00398
0.00000 0.00000 0.00398 0.00000 0.00000 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00398 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 0.00000 0.00000 0.00398 0.00000 0.00000 0.00002
Atom # 8 - Spin component 2
0.97676 0.00390 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00390 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.89366 0.00000 0.00000 0.00402 0.00000 0.00000
0.00000 0.00000 0.00000 0.89366 0.00000 0.00000 0.00402 0.00000
0.00000 0.00000 0.00000 0.00000 0.89366 0.00000 0.00000 0.00402
0.00000 0.00000 0.00402 0.00000 0.00000 0.00002 0.00000 0.00000
0.00000 0.00000 0.00000 0.00402 0.00000 0.00000 0.00002 0.00000
0.00000 0.00000 0.00000 0.00000 0.00402 0.00000 0.00000 0.00002
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 48.540E-18; max= 46.747E-17
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.000000000000
0.500000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.000000000000
0.000000000000 0.000000000000 0.500000000000
0.500000000000 0.500000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
5 0.000000000000 0.000000000000 0.000000000000
6 0.000000000000 0.000000000000 0.000000000000
7 0.000000000000 0.000000000000 0.000000000000
8 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 3.43965185583500 3.43965185583500
3 3.43965185583500 0.00000000000000 3.43965185583500
4 3.43965185583500 3.43965185583500 0.00000000000000
5 3.43965185583500 0.00000000000000 0.00000000000000
6 0.00000000000000 3.43965185583500 0.00000000000000
7 0.00000000000000 0.00000000000000 3.43965185583500
8 3.43965185583500 3.43965185583500 3.43965185583500
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 -0.00000000000000 -0.00000000000000 -0.00000000000000
6 -0.00000000000000 -0.00000000000000 -0.00000000000000
7 -0.00000000000000 -0.00000000000000 -0.00000000000000
8 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 -0.00000000000000 -0.00000000000000 -0.00000000000000
6 -0.00000000000000 -0.00000000000000 -0.00000000000000
7 -0.00000000000000 -0.00000000000000 -0.00000000000000
8 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 13.000000000000 13.000000000000 13.000000000000 bohr
= 6.879303711670 6.879303711670 6.879303711670 angstroms
Fermi (or HOMO) energy (hartree) = -0.16759 Average Vxc (hartree)= -0.25543
Eigenvalues (hartree) for nkpt= 1 k points, SPIN UP:
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03287 -2.03286 -2.03286 -2.03286 -1.00044 -1.00044 -1.00044 -1.00044
-1.00043 -1.00043 -1.00043 -1.00042 -1.00042 -1.00042 -1.00042 -1.00042
-0.55163 -0.54751 -0.54751 -0.54751 -0.21255 -0.21255 -0.21255 -0.19889
-0.18779 -0.18779 -0.18779 -0.17755 -0.17755 -0.17755 -0.16759 -0.16759
Eigenvalues (hartree) for nkpt= 1 k points, SPIN DOWN:
kpt# 1, nband= 32, wtk= 1.00000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-2.03287 -2.03286 -2.03286 -2.03286 -1.00044 -1.00044 -1.00044 -1.00044
-1.00043 -1.00043 -1.00043 -1.00042 -1.00042 -1.00042 -1.00042 -1.00042
-0.55191 -0.54779 -0.54779 -0.54779 -0.21279 -0.21279 -0.21279 -0.19913
-0.18805 -0.18805 -0.18805 -0.17783 -0.17783 -0.17783 -0.16788 -0.16788
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 4.98308089329746E+01
hartree : 8.46035464348707E+01
xc : -2.77586574508302E+01
Ewald energy : -1.12821294327011E+02
psp_core : 1.17964436789057E+01
local_psp : -1.81867691549250E+02
spherical_terms : -6.32264435856726E+01
total_energy : -2.39443287866013E+02
total_energy_eV : -6.51558321882256E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.91928850218005E+01
Ewald energy : -1.12821294327011E+02
psp_core : 1.17964436789057E+01
xc_dc : -8.33245240595678E+01
spherical_terms : -5.90102778607277E+00
total_energy_dc : -2.39443287515547E+02
total_energy_dc_eV : -6.51558320928588E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.71716975E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.71716975E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 7.71716975E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.2705E+00 GPa]
- sigma(1 1)= 2.27046935E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.27046935E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.27046935E+00 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 1, }
comment : Linear combination of ground state results
convergence: {deltae: null, res2: null, residm: null, diffor: null, }
etotal : -2.39284184E+02
entropy : 0.00000000E+00
fermie : -1.69697548E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.36587548E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 9.36587548E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 9.36587548E-05, ]
pressure_GPa: -2.7555E+00
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.3000000000E+01 1.3000000000E+01 1.3000000000E+01 Bohr
amu 2.29897680E+01 1.26904470E+02
cellcharge 0.0000000000E+00
cellcharge_2img 2.5000000000E-02
cellcharge_3img 5.0000000000E-02
chkprim 0
densfor_pred 6
diemac 2.00000000E+00
ecut 1.70000000E+01 Hartree
etotal -2.3945166429E+02
etotal_2img -2.3944747660E+02
etotal_3img -2.3944328752E+02
fcart -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart_2img -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart_3img -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 312
imgmov 6
ionmov 2
ixc -101130
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 2.60000000E+01
mixesimgf -5.90000000E+01 8.00000000E+01 -2.00000000E+01
P mkmem 1
natom 8
nband 32
ndynimage 3
ngfft 50 50 50
ngfftdg 80 80 80
nimage 3
nkpt 1
nblock_lobpcg 16
- npband 2
- npimage 3
- np_spkpt 4
nspden 2
nsppol 2
nstep 20
nsym 192
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
paral_kgb 1
pawecutdg 4.00000000E+01 Hartree
prtden 0
prtebands 0
prteig 0
prtgsr 0
prtvol 1
prtwf 0
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
strten 7.6302675520E-05 7.6302675520E-05 7.6302675520E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten_2img 7.6736882016E-05 7.6736882016E-05 7.6736882016E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten_3img 7.7171697542E-05 7.7171697542E-05 7.7171697542E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
-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
-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
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
-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
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
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
-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
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
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
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
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
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
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
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
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 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 -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 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 -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 -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 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 -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 1 0 0 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 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 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 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 0 1 0
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toldfe 1.00000000E-08 Hartree
tolimg 5.00000000E-06 Hartree
tolmxf 1.00000000E-05
typat 1 1 1 1 2 2 2 2
useylm 1
wfoptalg 114
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.4396518558E+00 3.4396518558E+00
3.4396518558E+00 0.0000000000E+00 3.4396518558E+00
3.4396518558E+00 3.4396518558E+00 0.0000000000E+00
3.4396518558E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.4396518558E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.4396518558E+00
3.4396518558E+00 3.4396518558E+00 3.4396518558E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 6.5000000000E+00 6.5000000000E+00
6.5000000000E+00 0.0000000000E+00 6.5000000000E+00
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0.0000000000E+00 0.0000000000E+00 6.5000000000E+00
6.5000000000E+00 6.5000000000E+00 6.5000000000E+00
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0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
5.0000000000E-01 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
znucl 11.00000 53.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Specification of an extensible and portable file format for electronic structure and crystallographic data
- X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,
- Comput. Material Science 43, 1056 (2008).
- Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008
-
- [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [3] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [4] Large scale ab initio calculations based on three levels of parallelization
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
- Strong suggestion to cite this paper in your publications.
- This paper is also available at http://www.arxiv.org/abs/0707.3405
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
-
- [5] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [6] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [7] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 23.9 wall= 24.0
================================================================================
Calculation completed.
.Delivered 0 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 574.3 wall= 574.4
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