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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 19h06 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tpositron_4/tpositron_4.abi
- output file -> tpositron_4.abo
- root for input files -> tpositron_4i
- root for output files -> tpositron_4o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/Si.xml
Symmetries : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 2 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 40 mpssoang = 2 mqgrid = 3001
natom = 15 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 36 mffmem = 1 mkmem = 3
mpw = 1173 nfft = 64000 nkpt = 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 54 nfftf = 157464
================================================================================
P This job should need less than 40.535 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.935 Mbytes ; DEN or POT disk file : 1.203 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 1.0261212902E+01 1.0261212902E+01 1.0261212902E+01 Bohr
amu 2.80855000E+01
chkprim 0
ecut 8.00000000E+00 Hartree
- fftalg 512
ionmov 2
istwfk 2 3 7
ixc -1012
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 2.90230929E+01
P mkmem 3
natom 15
nband 36
ngfft 40 40 40
ngfftdg 54 54 54
nkpt 3
nstep 500
nsym 24
ntime 4
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optforces 1
optstress 0
pawecutdg 1.50000000E+01 Hartree
positron -10
posnstep 20
postoldfe 1.00000000E-05 Hartree
prtden 0
prteig 0
prtwf 0
rprim 0.0000000000E+00 1.0000000000E+00 1.0000000000E+00
1.0000000000E+00 0.0000000000E+00 1.0000000000E+00
1.0000000000E+00 1.0000000000E+00 0.0000000000E+00
spgroup 216
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000
0.5000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 -0.0000000 0.0000000 0.5000000 -0.0000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 -0.0000000 0.0000000 0.5000000 -0.0000000
-0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
-0.0000000 0.0000000 0.5000000 0.0000000 0.5000000 -0.0000000
0.5000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
-0.0000000 0.0000000 0.5000000 0.0000000 0.5000000 -0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 -0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000
-0.0000000 0.0000000 0.5000000 0.5000000 0.0000000 -0.0000000
toldfe 1.00000000E-08 Hartree
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
useylm 1
wtk 0.12500 0.50000 0.37500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.7150000000E+00 2.7150000000E+00 -2.4293545990E-33
2.7150000000E+00 -2.4293545990E-33 2.7150000000E+00
-2.4293545990E-33 2.7150000000E+00 2.7150000000E+00
5.4300000000E+00 2.7150000000E+00 2.7150000000E+00
2.7150000000E+00 5.4300000000E+00 2.7150000000E+00
2.7150000000E+00 2.7150000000E+00 5.4300000000E+00
5.4300000000E+00 5.4300000000E+00 5.4300000000E+00
1.3575000000E+00 1.3575000000E+00 1.3575000000E+00
4.0725000000E+00 4.0725000000E+00 1.3575000000E+00
4.0725000000E+00 1.3575000000E+00 4.0725000000E+00
1.3575000000E+00 4.0725000000E+00 4.0725000000E+00
6.7875000000E+00 4.0725000000E+00 4.0725000000E+00
4.0725000000E+00 6.7875000000E+00 4.0725000000E+00
4.0725000000E+00 4.0725000000E+00 6.7875000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.1306064508E+00 5.1306064508E+00 -4.5908148717E-33
5.1306064508E+00 -4.5908148717E-33 5.1306064508E+00
-4.5908148717E-33 5.1306064508E+00 5.1306064508E+00
1.0261212902E+01 5.1306064508E+00 5.1306064508E+00
5.1306064508E+00 1.0261212902E+01 5.1306064508E+00
5.1306064508E+00 5.1306064508E+00 1.0261212902E+01
1.0261212902E+01 1.0261212902E+01 1.0261212902E+01
2.5653032254E+00 2.5653032254E+00 2.5653032254E+00
7.6959096762E+00 7.6959096762E+00 2.5653032254E+00
7.6959096762E+00 2.5653032254E+00 7.6959096762E+00
2.5653032254E+00 7.6959096762E+00 7.6959096762E+00
1.2826516127E+01 7.6959096762E+00 7.6959096762E+00
7.6959096762E+00 1.2826516127E+01 7.6959096762E+00
7.6959096762E+00 7.6959096762E+00 1.2826516127E+01
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-9.8857149303E-18 9.8857149303E-18 5.0000000000E-01
9.8857149303E-18 5.0000000000E-01 -9.8857149303E-18
5.0000000000E-01 9.8857149303E-18 -9.8857149303E-18
9.8857149303E-18 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 9.8857149303E-18 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -1.9771429861E-17
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
1.2500000000E-01 1.2500000000E-01 1.2500000000E-01
1.2500000000E-01 1.2500000000E-01 6.2500000000E-01
1.2500000000E-01 6.2500000000E-01 1.2500000000E-01
6.2500000000E-01 1.2500000000E-01 1.2500000000E-01
1.2500000000E-01 6.2500000000E-01 6.2500000000E-01
6.2500000000E-01 1.2500000000E-01 6.2500000000E-01
6.2500000000E-01 6.2500000000E-01 1.2500000000E-01
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 15, nkpt: 3, mband: 36, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1173, }
cutoff_energies: {ecut: 8.0, pawecutdg: 15.0, }
electrons: {nelect: 6.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 10.2612129 10.2612129 G(1)= -0.0487272 0.0487272 0.0487272
R(2)= 10.2612129 0.0000000 10.2612129 G(2)= 0.0487272 -0.0487272 0.0487272
R(3)= 10.2612129 10.2612129 0.0000000 G(3)= 0.0487272 0.0487272 -0.0487272
Unit cell volume ucvol= 2.1608573E+03 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 40 40
ecut(hartree)= 8.000 => boxcut(ratio)= 2.16489
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 54 54
ecut(hartree)= 15.000 => boxcut(ratio)= 2.13510
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/Si.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/Si.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/Si.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.90944987
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.43309E-03 BB= 0.60633E-02
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = 1.60149249
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 1772 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
3.52801429E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 2330.375 2330.278
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: (1/4) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 17, nstep: 500, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
TC-DFT STEP 1 - ELECTRONIC GROUND-STATE CALCULATION
ETOT 1 -60.084602018211 -6.008E+01 3.126E-02 6.552E+00 1.642E-03 1.642E-03
ETOT 2 -60.161408195776 -7.681E-02 3.611E-03 1.120E+00 5.958E-03 4.316E-03
ETOT 3 -60.147057385966 1.435E-02 6.789E-04 2.389E-02 2.679E-03 2.353E-03
ETOT 4 -60.147230854265 -1.735E-04 1.241E-04 6.340E-03 1.029E-03 3.382E-03
ETOT 5 -60.147237297166 -6.443E-06 7.216E-05 3.352E-04 8.776E-04 3.412E-03
ETOT 6 -60.147231150204 6.147E-06 1.095E-04 5.428E-05 1.288E-04 3.309E-03
ETOT 7 -60.147231225728 -7.552E-08 1.290E-04 2.212E-06 6.462E-05 3.363E-03
ETOT 8 -60.147231262968 -3.724E-08 1.759E-04 7.896E-07 1.632E-05 3.374E-03
ETOT 9 -60.147231255433 7.535E-09 1.133E-04 8.810E-08 4.297E-06 3.370E-03
ETOT 10 -60.147231254157 1.276E-09 1.127E-04 9.697E-09 2.360E-06 3.371E-03
At SCF step 10, etot is converged :
for the second time, diff in etot= 1.276E-09 < toldfe= 1.000E-08
TC-DFT STEP 2 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
ETOT 11 -60.528421156803 -3.812E-01 4.379E-01 1.517E-01 5.496E-02 5.608E-02
ETOT 12 -60.563529320794 -3.511E-02 3.982E-02 4.628E-02 4.448E-03 5.163E-02
ETOT 13 -60.564365719065 -8.364E-04 5.684E-02 2.410E-02 6.248E-04 5.101E-02
ETOT 14 -60.564481051821 -1.153E-04 8.332E-03 5.172E-03 1.377E-04 5.115E-02
ETOT 15 -60.564498207598 -1.716E-05 1.769E-02 5.953E-04 5.088E-05 5.110E-02
ETOT 16 -60.564501693445 -3.486E-06 3.699E-03 9.801E-05 2.920E-05 5.113E-02
ETOT 17 -60.564502358325 -6.649E-07 2.242E-03 1.636E-05 6.855E-06 5.112E-02
ETOT 18 -60.564502485617 -1.273E-07 6.457E-04 2.872E-06 5.551E-06 5.112E-02
ETOT 19 -60.564502511655 -2.604E-08 7.837E-04 4.746E-07 1.424E-06 5.112E-02
ETOT 20 -60.564502516964 -5.309E-09 2.382E-04 2.055E-08 1.093E-06 5.112E-02
ETOT 21 -60.564502518284 -1.320E-09 4.817E-04 6.068E-10 3.736E-07 5.112E-02
At SCF step 21, etot is converged :
for the second time, diff in etot= 1.320E-09 < toldfe= 1.000E-08
TC-DFT STEP 3 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
ETOT 22 -60.606339209607 -4.184E-02 1.221E-03 5.099E-01 4.230E-02 9.342E-02
ETOT 23 -60.583416763582 2.292E-02 2.213E-04 4.610E-02 4.897E-02 4.445E-02
ETOT 24 -60.580970102909 2.447E-03 1.822E-04 1.538E-02 1.655E-02 2.790E-02
ETOT 25 -60.580531209883 4.389E-04 7.282E-06 6.917E-03 6.646E-03 2.125E-02
ETOT 26 -60.580126035707 4.052E-04 2.134E-05 2.936E-04 9.476E-03 1.178E-02
ETOT 27 -60.580124745589 1.290E-06 2.674E-06 8.453E-05 8.543E-04 1.092E-02
ETOT 28 -60.580123599015 1.147E-06 4.728E-06 2.107E-05 7.004E-04 1.022E-02
ETOT 29 -60.580123304048 2.950E-07 2.201E-06 1.833E-06 2.183E-04 1.000E-02
ETOT 30 -60.580123289999 1.405E-08 3.504E-06 7.512E-08 1.717E-05 9.994E-03
ETOT 31 -60.580123288765 1.234E-09 1.626E-06 1.391E-08 8.905E-06 9.985E-03
ETOT 32 -60.580123288560 2.052E-10 2.693E-06 1.121E-09 4.338E-06 9.981E-03
At SCF step 32, etot is converged :
for the second time, diff in etot= 2.052E-10 < toldfe= 1.000E-08
TC-DFT STEP 4 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
ETOT 33 -60.585340815679 -5.218E-03 1.746E-03 1.615E-02 1.460E-02 2.458E-02
ETOT 34 -60.585351203256 -1.039E-05 8.453E-04 8.161E-03 1.421E-04 2.444E-02
ETOT 35 -60.585351312880 -1.096E-07 7.674E-04 1.206E-03 4.946E-06 2.444E-02
ETOT 36 -60.585351326011 -1.313E-08 6.942E-04 3.323E-04 2.891E-06 2.444E-02
ETOT 37 -60.585351328641 -2.630E-09 9.448E-04 1.057E-04 7.166E-07 2.444E-02
ETOT 38 -60.585351329369 -7.282E-10 7.781E-04 5.173E-06 3.700E-07 2.444E-02
At SCF step 38, etot is converged :
for the second time, diff in etot= 7.282E-10 < toldfe= 1.000E-08
TC-DFT STEP 5 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
ETOT 39 -60.589084760142 -3.733E-03 2.319E-04 4.986E-02 1.586E-02 4.030E-02
ETOT 40 -60.586791949985 2.293E-03 2.627E-05 5.788E-03 1.482E-02 2.549E-02
ETOT 41 -60.586461765429 3.302E-04 3.741E-05 1.634E-03 6.266E-03 1.922E-02
ETOT 42 -60.586405208032 5.656E-05 1.685E-06 5.179E-04 2.933E-03 1.629E-02
ETOT 43 -60.586372840822 3.237E-05 4.402E-06 1.864E-05 3.176E-03 1.311E-02
ETOT 44 -60.586372734487 1.063E-07 1.833E-06 5.151E-06 4.649E-04 1.265E-02
ETOT 45 -60.586372697842 3.664E-08 1.912E-07 1.175E-06 1.481E-04 1.250E-02
ETOT 46 -60.586372672721 2.512E-08 1.150E-06 5.843E-08 7.840E-05 1.242E-02
ETOT 47 -60.586372672517 2.037E-10 1.341E-07 5.858E-09 4.512E-06 1.242E-02
ETOT 48 -60.586372672404 1.130E-10 8.252E-07 1.542E-09 3.152E-06 1.242E-02
At SCF step 48, etot is converged :
for the second time, diff in etot= 1.130E-10 < toldfe= 1.000E-08
TC-DFT STEP 6 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
ETOT 49 -60.587932508176 -1.560E-03 1.019E-03 2.432E-03 4.348E-03 1.677E-02
ETOT 50 -60.587938811567 -6.303E-06 8.873E-04 1.196E-03 4.463E-05 1.672E-02
ETOT 51 -60.587938858780 -4.721E-08 6.428E-04 1.256E-04 1.607E-06 1.672E-02
ETOT 52 -60.587938861743 -2.964E-09 7.004E-04 9.255E-05 8.709E-07 1.672E-02
ETOT 53 -60.587938862233 -4.901E-10 4.535E-04 1.522E-05 1.496E-07 1.672E-02
At SCF step 53, etot is converged :
for the second time, diff in etot= 4.901E-10 < toldfe= 1.000E-08
TC-DFT STEP 7 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
ETOT 54 -60.585198398385 2.740E-03 2.945E-05 5.105E-03 5.353E-03 2.208E-02
ETOT 55 -60.584964185443 2.342E-04 2.985E-06 7.018E-04 4.444E-03 1.763E-02
ETOT 56 -60.584924255911 3.993E-05 3.823E-06 1.695E-04 2.228E-03 1.540E-02
ETOT 57 -60.584918538105 5.718E-06 1.698E-07 4.571E-05 1.032E-03 1.437E-02
ETOT 58 -60.584915704581 2.834E-06 4.107E-07 1.756E-06 9.994E-04 1.337E-02
ETOT 59 -60.584915715295 -1.071E-08 5.523E-08 4.864E-07 1.341E-04 1.324E-02
ETOT 60 -60.584915705627 9.668E-09 1.781E-07 5.228E-08 6.024E-05 1.318E-02
ETOT 61 -60.584915704123 1.504E-09 4.049E-08 3.942E-09 2.158E-05 1.316E-02
At SCF step 61, etot is converged :
for the second time, diff in etot= 1.504E-09 < toldfe= 1.000E-08
TC-DFT STEP 8 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
ETOT 62 -60.588258836950 -3.343E-03 5.972E-04 3.102E-04 1.411E-03 1.457E-02
ETOT 63 -60.588260339120 -1.502E-06 3.050E-04 1.567E-04 1.704E-05 1.455E-02
ETOT 64 -60.588260351035 -1.191E-08 4.161E-04 1.735E-05 5.983E-07 1.455E-02
ETOT 65 -60.588260351788 -7.528E-10 2.182E-04 1.260E-05 3.398E-07 1.455E-02
ETOT 66 -60.588260351912 -1.249E-10 3.151E-04 2.004E-06 6.453E-08 1.455E-02
At SCF step 66, etot is converged :
for the second time, diff in etot= 1.249E-10 < toldfe= 1.000E-08
TC-DFT STEP 9 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
ETOT 67 -60.587257573790 1.003E-03 3.770E-06 6.324E-04 1.837E-03 1.639E-02
ETOT 68 -60.587228241864 2.933E-05 3.238E-07 9.135E-05 1.490E-03 1.490E-02
ETOT 69 -60.587222984332 5.258E-06 5.099E-07 2.145E-05 7.849E-04 1.411E-02
ETOT 70 -60.587222289597 6.947E-07 4.902E-08 6.210E-06 3.489E-04 1.376E-02
ETOT 71 -60.587221902943 3.867E-07 7.267E-08 2.057E-07 3.779E-04 1.339E-02
ETOT 72 -60.587221907056 -4.113E-09 3.822E-08 7.824E-08 3.671E-05 1.335E-02
ETOT 73 -60.587221905253 1.803E-09 5.897E-08 6.297E-09 2.639E-05 1.332E-02
At SCF step 73, etot is converged :
for the second time, diff in etot= 1.803E-09 < toldfe= 1.000E-08
TC-DFT STEP 10 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
ETOT 74 -60.588304173506 -1.082E-03 5.414E-04 3.883E-05 4.886E-04 1.381E-02
ETOT 75 -60.588304392086 -2.186E-07 2.817E-04 1.982E-05 6.176E-06 1.381E-02
ETOT 76 -60.588304393864 -1.778E-09 1.899E-03 2.271E-06 2.142E-07 1.381E-02
ETOT 77 -60.588304393980 -1.155E-10 4.596E-04 1.596E-06 1.266E-07 1.381E-02
At SCF step 77, etot is converged :
for the second time, diff in etot= 1.155E-10 < toldfe= 1.000E-08
TC-DFT STEP 11 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
ETOT 78 -60.587507297232 7.971E-04 3.910E-07 6.405E-05 5.971E-04 1.440E-02
ETOT 79 -60.587504353995 2.943E-06 4.841E-08 9.666E-06 4.783E-04 1.392E-02
ETOT 80 -60.587503802644 5.514E-07 3.704E-08 2.153E-06 2.634E-04 1.366E-02
ETOT 81 -60.587503734955 6.769E-08 3.727E-08 5.876E-07 1.138E-04 1.355E-02
ETOT 82 -60.587503698992 3.596E-08 2.659E-08 1.947E-08 1.179E-04 1.343E-02
ETOT 83 -60.587503699430 -4.378E-10 3.168E-08 7.349E-09 1.091E-05 1.342E-02
ETOT 84 -60.587503699254 1.756E-10 2.276E-08 4.734E-10 8.441E-06 1.341E-02
At SCF step 84, etot is converged :
for the second time, diff in etot= 1.756E-10 < toldfe= 1.000E-08
TC-DFT STEP 12 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
ETOT 85 -60.588306016825 -8.023E-04 4.486E-03 5.427E-06 1.590E-04 1.357E-02
ETOT 86 -60.588306043111 -2.629E-08 7.683E-04 2.879E-06 2.159E-06 1.357E-02
ETOT 87 -60.588306043330 -2.181E-10 4.936E-03 3.949E-07 7.714E-08 1.357E-02
ETOT 88 -60.588306043347 -1.766E-11 5.902E-04 3.045E-07 4.926E-08 1.357E-02
At SCF step 88, etot is converged :
for the second time, diff in etot= 1.766E-11 < toldfe= 1.000E-08
TC-DFT STEP 13 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
ETOT 89 -60.587951333563 3.547E-04 7.243E-08 1.187E-05 2.293E-04 1.380E-02
ETOT 90 -60.587950772099 5.615E-07 2.166E-08 1.678E-06 1.916E-04 1.360E-02
ETOT 91 -60.587950673729 9.837E-08 2.109E-08 4.071E-07 1.000E-04 1.350E-02
ETOT 92 -60.587950660929 1.280E-08 1.792E-08 1.381E-07 4.318E-05 1.346E-02
ETOT 93 -60.587950652175 8.754E-09 1.909E-08 4.278E-09 5.643E-05 1.340E-02
ETOT 94 -60.587950652284 -1.088E-10 1.554E-08 1.921E-09 4.108E-06 1.340E-02
At SCF step 94, etot is converged :
for the second time, diff in etot= 1.088E-10 < toldfe= 1.000E-08
TC-DFT STEP 14 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
ETOT 95 -60.588307677607 -3.570E-04 2.792E-03 8.362E-07 6.332E-05 1.346E-02
ETOT 96 -60.588307681020 -3.414E-09 5.306E-04 4.453E-07 7.478E-07 1.346E-02
ETOT 97 -60.588307681049 -2.849E-11 1.098E-03 6.282E-08 2.718E-08 1.346E-02
At SCF step 97, etot is converged :
for the second time, diff in etot= 2.849E-11 < toldfe= 1.000E-08
TC-DFT STEP 15 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
ETOT 98 -60.588293012351 1.467E-05 1.518E-08 1.061E-06 7.550E-05 1.354E-02
ETOT 99 -60.588292962452 4.990E-08 1.393E-08 1.673E-07 6.234E-05 1.348E-02
ETOT 100 -60.588292952844 9.608E-09 1.389E-08 3.857E-08 3.439E-05 1.344E-02
ETOT 101 -60.588292951610 1.234E-09 1.203E-08 1.088E-08 1.501E-05 1.343E-02
At SCF step 101, etot is converged :
for the second time, diff in etot= 1.234E-09 < toldfe= 1.000E-08
TC-DFT STEP 16 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
ETOT 102 -60.588314470715 -2.152E-05 5.838E-04 1.625E-07 2.046E-05 1.345E-02
ETOT 103 -60.588314471240 -5.251E-10 3.791E-04 9.978E-08 3.106E-07 1.345E-02
ETOT 104 -60.588314471246 -5.720E-12 5.871E-04 1.378E-08 1.111E-08 1.345E-02
At SCF step 104, etot is converged :
for the second time, diff in etot= 5.720E-12 < toldfe= 1.000E-08
TC-DFT STEP 17 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
ETOT 105 -60.588295852521 1.862E-05 1.134E-08 4.588E-07 2.147E-05 1.347E-02
ETOT 106 -60.588295830171 2.235E-08 1.071E-08 6.035E-08 3.472E-05 1.343E-02
ETOT 107 -60.588295826543 3.629E-09 1.019E-08 1.595E-08 1.764E-05 1.342E-02
ETOT 108 -60.588295826026 5.166E-10 9.284E-09 6.052E-09 7.759E-06 1.341E-02
At SCF step 108, etot is converged :
for the second time, diff in etot= 5.166E-10 < toldfe= 1.000E-08
TC-DFT STEP 18 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
ETOT 109 -60.588312307782 -1.648E-05 3.461E-04 3.743E-08 1.129E-05 1.342E-02
ETOT 110 -60.588312307856 -7.383E-11 5.392E-04 2.308E-08 1.052E-07 1.342E-02
ETOT 111 -60.588312307857 -9.948E-13 3.124E-04 3.376E-09 3.961E-09 1.342E-02
At SCF step 111, etot is converged :
for the second time, diff in etot= 9.948E-13 < toldfe= 1.000E-08
TC-DFT STEP 19 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
ETOT 112 -60.588303343337 8.965E-06 8.614E-09 1.060E-07 5.950E-06 1.343E-02
ETOT 113 -60.588303338027 5.311E-09 8.162E-09 1.413E-08 1.637E-05 1.341E-02
ETOT 114 -60.588303337173 8.540E-10 7.623E-09 3.936E-09 8.221E-06 1.340E-02
At SCF step 114, etot is converged :
for the second time, diff in etot= 8.540E-10 < toldfe= 1.000E-08
At SCF step 114, the difference between
etotal from electronic calculation and etotal from positronic calculation
is converged : diff(etot_el-etot_pos)= 8.971E-06 < postoldfe= 1.000E-05
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 10.2612129, 10.2612129, ]
- [ 10.2612129, 0.0000000, 10.2612129, ]
- [ 10.2612129, 10.2612129, 0.0000000, ]
lattice_lengths: [ 14.51155, 14.51155, 14.51155, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1608573E+03
convergence: {deltae: 8.540E-10, res2: 3.936E-09, residm: 7.623E-09, diffor: 8.221E-06, }
etotal : -6.05883033E+01
entropy : 0.00000000E+00
fermie : 2.04074997E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ -9.8857E-18, 9.8857E-18, 5.0000E-01, Si]
- [ 9.8857E-18, 5.0000E-01, -9.8857E-18, Si]
- [ 5.0000E-01, 9.8857E-18, -9.8857E-18, Si]
- [ 9.8857E-18, 5.0000E-01, 5.0000E-01, Si]
- [ 5.0000E-01, 9.8857E-18, 5.0000E-01, Si]
- [ 5.0000E-01, 5.0000E-01, -1.9771E-17, Si]
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Si]
- [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si]
- [ 1.2500E-01, 1.2500E-01, 6.2500E-01, Si]
- [ 1.2500E-01, 6.2500E-01, 1.2500E-01, Si]
- [ 6.2500E-01, 1.2500E-01, 1.2500E-01, Si]
- [ 1.2500E-01, 6.2500E-01, 6.2500E-01, Si]
- [ 6.2500E-01, 1.2500E-01, 6.2500E-01, Si]
- [ 6.2500E-01, 6.2500E-01, 1.2500E-01, Si]
cartesian_forces: # hartree/bohr
- [ 2.39080500E-03, 2.39080500E-03, 2.39080500E-03, ]
- [ -2.39080500E-03, -2.39080500E-03, 2.39080500E-03, ]
- [ -2.39080500E-03, 2.39080500E-03, -2.39080500E-03, ]
- [ 2.39080500E-03, -2.39080500E-03, -2.39080500E-03, ]
- [ -1.34011656E-02, 1.34011656E-02, 1.34011656E-02, ]
- [ 1.34011656E-02, -1.34011656E-02, 1.34011656E-02, ]
- [ 1.34011656E-02, 1.34011656E-02, -1.34011656E-02, ]
- [ -1.34011656E-02, -1.34011656E-02, -1.34011656E-02, ]
- [ 1.19075459E-19, -6.79848666E-21, -2.31296463E-19, ]
- [ 2.21052759E-19, -1.08775787E-19, -7.43077032E-03, ]
- [ 6.85065675E-20, -7.43077032E-03, -1.80727572E-19, ]
- [ -7.43077032E-03, -5.73673782E-20, -1.80727572E-19, ]
- [ 7.43077032E-03, 4.37704048E-20, -2.81865355E-19, ]
- [ 1.69644350E-19, 7.43077032E-03, -2.81865355E-19, ]
- [ 1.70981591E-20, 9.51788132E-20, 7.43077032E-03, ]
force_length_stats: {min: 2.60236889E-19, max: 2.32114997E-02, mean: 1.02663069E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90945 1.55028708
2 1.90945 1.55028708
3 1.90945 1.55028708
4 1.90945 1.55028708
5 1.90945 1.49806633
6 1.90945 1.49806633
7 1.90945 1.49806633
8 1.90945 1.49806633
9 1.90945 1.56040638
10 1.90945 1.55648771
11 1.90945 1.55648771
12 1.90945 1.55648771
13 1.90945 1.55648771
14 1.90945 1.55648771
15 1.90945 1.55648771
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -1.548357236943870
Compensation charge over fine fft grid = -1.548368480969362
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
-Note: these are the electronic Dij
Atom # 1
0.47226 73.73251 -0.00001 -0.00001 -0.00001 0.00018 0.00018 0.00018
73.73251 ********* -0.00309 -0.00309 -0.00309 0.03434 0.03434 0.03434
-0.00001 -0.00309 0.13261 -0.00000 -0.00000 -1.06934 0.00001 0.00001
-0.00001 -0.00309 -0.00000 0.13261 -0.00000 0.00001 -1.06934 0.00001
-0.00001 -0.00309 -0.00000 -0.00000 0.13261 0.00001 0.00001 -1.06934
0.00018 0.03434 -1.06934 0.00001 0.00001 7.65604 -0.00013 -0.00013
0.00018 0.03434 0.00001 -1.06934 0.00001 -0.00013 7.65604 -0.00013
0.00018 0.03434 0.00001 0.00001 -1.06934 -0.00013 -0.00013 7.65604
Atom # 15
0.47261 73.81489 0.00000 -0.00005 0.00000 0.00000 0.00053 0.00000
73.81489 ********* 0.00000 -0.00921 0.00000 0.00000 0.09237 0.00000
0.00000 0.00000 0.13264 0.00000 0.00000 -1.07025 0.00000 -0.00005
-0.00005 -0.00921 0.00000 0.13264 0.00000 0.00000 -1.07020 0.00000
0.00000 0.00000 0.00000 0.00000 0.13264 -0.00005 0.00000 -1.07025
0.00000 0.00000 -1.07025 0.00000 -0.00005 7.66970 0.00000 0.00070
0.00053 0.09237 0.00000 -1.07020 0.00000 0.00000 7.66909 0.00000
0.00000 0.00000 -0.00005 0.00000 -1.07025 0.00070 0.00000 7.66970
Augmentation waves occupancies Rhoij:
-Note: these are the electronic Rhoij
Atom # 1
1.46823 0.00011 0.00210 0.00210 0.00210 0.00001 0.00001 0.00001
0.00011 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000
0.00210 0.00001 1.14612 0.00628 0.00628 0.00805 -0.00001 -0.00001
0.00210 0.00001 0.00628 1.14612 0.00628 -0.00001 0.00805 -0.00001
0.00210 0.00001 0.00628 0.00628 1.14612 -0.00001 -0.00001 0.00805
0.00001 0.00000 0.00805 -0.00001 -0.00001 0.00007 -0.00000 -0.00000
0.00001 0.00000 -0.00001 0.00805 -0.00001 -0.00000 0.00007 -0.00000
0.00001 0.00000 -0.00001 -0.00001 0.00805 -0.00000 -0.00000 0.00007
Atom # 15
1.47078 0.00012 0.00000 -0.00588 0.00000 0.00000 -0.00002 0.00000
0.00012 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.11205 0.00000 -0.06660 0.00787 0.00000 -0.00010
-0.00588 -0.00000 0.00000 1.18304 0.00000 0.00000 0.00806 0.00000
0.00000 0.00000 -0.06660 0.00000 1.11205 -0.00010 0.00000 0.00787
0.00000 0.00000 0.00787 0.00000 -0.00010 0.00007 0.00000 0.00000
-0.00002 0.00000 0.00000 0.00806 0.00000 0.00000 0.00007 0.00000
0.00000 0.00000 -0.00010 0.00000 0.00787 0.00000 0.00000 0.00007
--------------------------------------------------------------------------------
Results for electron-positron annihilation:
2 computations of positron lifetime have been performed (with different enhancement factors).
########## Lifetime computation 1
# Zero-positron density limit of Arponen and Pajanne provided by Boronski & Nieminen
Ref.: Boronski and R.M. Nieminen, Phys. Rev. B 34, 3820 (1986)
# Enhancement factor of Boronski & Nieminen
Ref.: Boronski and R.M. Nieminen, Phys. Rev. B 34, 3820 (1986)
Positron lifetime (ps) = 2.96786939E+02
Positron lifetime with IPM for core elec. (ps) = 2.99072102E+02
Annihilation rate (ns-1) = 3.36942052E+00
Annihilation rate with IPM for core elec. (ns-1) = 3.34367530E+00
Annihilation rate core/valence decomposition:
Core contribution to ann.rate (ns-1) = 9.87830249E-02
Valence contribution to ann.rate (ns-1) = 3.27063749E+00
Core contribution to ann.rate with IPM (ns-1) = 6.93035166E-02
Valence contribution to ann.rate with IPM (ns-1) = 3.27437178E+00
Annihilation rate PAW decomposition:
Plane-wave contribution to ann.rate (ns-1) = 3.32780661E+00
Plane-wave valence contribution to ann.rate (ns-1) = 3.27358651E+00
On-site core contribution to ann.rate (ns-1) = 4.45629264E-02
On-site valence contribution to ann.rate (ns-1) = -2.94902069E-03
Plane-wave contribution to ann.rate with IPM (ns-1) = 3.30428578E+00
Plane-wave core contrb. to ann.rate with IPM (ns-1) = 2.51421601E-02
########## Lifetime computation 2
# Zero-positron density limit of Arponen and Pajanne provided by Boronski & Nieminen
Ref.: Boronski and R.M. Nieminen, Phys. Rev. B 34, 3820 (1986)
# Enhancement factor of Boronski & Nieminen IN THE RPA LIMIT
Ref.: Boronski and R.M. Nieminen, Phys. Rev. B 34, 3820 (1986)
Positron lifetime (ps) = 2.55612619E+02
Positron lifetime with IPM for core elec. (ps) = 2.57303769E+02
Annihilation rate (ns-1) = 3.91216993E+00
Annihilation rate with IPM for core elec. (ns-1) = 3.88645687E+00
Annihilation rate core/valence decomposition:
Core contribution to ann.rate (ns-1) = 9.87927811E-02
Valence contribution to ann.rate (ns-1) = 3.81337714E+00
Core contribution to ann.rate with IPM (ns-1) = 6.93035166E-02
Valence contribution to ann.rate with IPM (ns-1) = 3.81715335E+00
Annihilation rate PAW decomposition:
Plane-wave contribution to ann.rate (ns-1) = 3.87056012E+00
Plane-wave valence contribution to ann.rate (ns-1) = 3.81632612E+00
On-site core contribution to ann.rate (ns-1) = 4.45587809E-02
On-site valence contribution to ann.rate (ns-1) = -2.94897952E-03
Plane-wave contribution to ann.rate with IPM (ns-1) = 3.84706432E+00
Plane-wave core contrb. to ann.rate with IPM (ns-1) = 2.51421601E-02
(*) IPM=Independent particle Model
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
5.13060645078452E+00 5.13060645078452E+00 -4.59081487169612E-33
5.13060645078452E+00 -4.59081487169612E-33 5.13060645078452E+00
-4.59081487169612E-33 5.13060645078452E+00 5.13060645078452E+00
1.02612129015690E+01 5.13060645078452E+00 5.13060645078452E+00
5.13060645078452E+00 1.02612129015690E+01 5.13060645078452E+00
5.13060645078452E+00 5.13060645078452E+00 1.02612129015690E+01
1.02612129015690E+01 1.02612129015690E+01 1.02612129015690E+01
2.56530322539226E+00 2.56530322539226E+00 2.56530322539226E+00
7.69590967617678E+00 7.69590967617678E+00 2.56530322539226E+00
7.69590967617678E+00 2.56530322539226E+00 7.69590967617678E+00
2.56530322539226E+00 7.69590967617678E+00 7.69590967617678E+00
1.28265161269613E+01 7.69590967617678E+00 7.69590967617678E+00
7.69590967617678E+00 1.28265161269613E+01 7.69590967617678E+00
7.69590967617678E+00 7.69590967617678E+00 1.28265161269613E+01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-9.88571493025792E-18 9.88571493025792E-18 5.00000000000000E-01
9.88571493025792E-18 5.00000000000000E-01 -9.88571493025792E-18
5.00000000000000E-01 9.88571493025792E-18 -9.88571493025792E-18
9.88571493025792E-18 5.00000000000000E-01 5.00000000000000E-01
5.00000000000000E-01 9.88571493025792E-18 5.00000000000000E-01
5.00000000000000E-01 5.00000000000000E-01 -1.97714298605158E-17
5.00000000000000E-01 5.00000000000000E-01 5.00000000000000E-01
1.25000000000000E-01 1.25000000000000E-01 1.25000000000000E-01
1.25000000000000E-01 1.25000000000000E-01 6.25000000000000E-01
1.25000000000000E-01 6.25000000000000E-01 1.25000000000000E-01
6.25000000000000E-01 1.25000000000000E-01 1.25000000000000E-01
1.25000000000000E-01 6.25000000000000E-01 6.25000000000000E-01
6.25000000000000E-01 1.25000000000000E-01 6.25000000000000E-01
6.25000000000000E-01 6.25000000000000E-01 1.25000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.34012E-02 7.53508E-03 (free atoms)
2.39080499773258E-03 2.39080499773258E-03 2.39080499773258E-03
-2.39080499773258E-03 -2.39080499773258E-03 2.39080499773258E-03
-2.39080499773258E-03 2.39080499773258E-03 -2.39080499773258E-03
2.39080499773258E-03 -2.39080499773258E-03 -2.39080499773258E-03
-1.34011655815594E-02 1.34011655815594E-02 1.34011655815594E-02
1.34011655815594E-02 -1.34011655815594E-02 1.34011655815594E-02
1.34011655815594E-02 1.34011655815594E-02 -1.34011655815594E-02
-1.34011655815594E-02 -1.34011655815594E-02 -1.34011655815594E-02
1.19075458958651E-19 -6.79848666036344E-21 -2.31296463463574E-19
2.21052758864102E-19 -1.08775786565815E-19 -7.43077032126554E-03
6.85065674561537E-20 -7.43077032126554E-03 -1.80727571961077E-19
-7.43077032126554E-03 -5.73673781628605E-20 -1.80727571961077E-19
7.43077032126554E-03 4.37704048421336E-20 -2.81865354966071E-19
1.69644350461148E-19 7.43077032126554E-03 -2.81865354966071E-19
1.70981590531992E-20 9.51788132450881E-20 7.43077032126554E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.90651181757387E-02 -4.90651181757386E-02 -4.90651181757387E-02
3.38370394239319E-18 3.38370394239319E-18 4.90651181757387E-02
3.55518996151404E-18 4.90651181757387E-02 -8.94901766572934E-19
4.90651181757387E-02 5.51647951378077E-18 -1.06638778569379E-18
-2.75024426323121E-01 -8.52104761050145E-18 8.52104761050145E-18
-6.41099711628735E-18 -2.75024426323121E-01 -6.41099711628735E-18
-1.43416109277956E-18 -1.43416109277956E-18 -2.75024426323121E-01
2.75024426323121E-01 2.75024426323121E-01 2.75024426323121E-01
2.44314297401019E-18 1.15152361925296E-18 -1.15209791669630E-18
7.62487162891663E-02 7.62487162891663E-02 -1.15209791669630E-18
7.62487162891663E-02 1.15152361925296E-18 7.62487162891663E-02
2.44314297401019E-18 7.62487162891663E-02 7.62487162891663E-02
2.44314297401019E-18 -7.62487162891663E-02 -7.62487162891663E-02
-7.62487162891663E-02 1.15152361925296E-18 -7.62487162891663E-02
-7.62487162891663E-02 -7.62487162891663E-02 -1.15209791669630E-18
Total energy (etotal) [Ha]= -6.05883033371727E+01
--- Iteration: (2/4) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 17, nstep: 500, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
TC-DFT STEP 1 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
ETOT 1 -60.579623565248 -6.058E+01 9.284E-07 2.690E-03 4.821E-03 1.822E-02
ETOT 2 -60.579608138681 1.543E-05 1.992E-07 3.477E-04 2.793E-03 1.543E-02
ETOT 3 -60.579583003304 2.514E-05 6.440E-08 8.735E-06 1.631E-03 1.380E-02
ETOT 4 -60.579569701709 1.330E-05 6.514E-08 1.860E-06 2.486E-04 1.355E-02
ETOT 5 -60.579560875103 8.827E-06 6.052E-09 5.424E-07 8.527E-05 1.346E-02
ETOT 6 -60.579553525187 7.350E-06 2.204E-08 1.778E-07 3.605E-05 1.343E-02
ETOT 7 -60.579548699093 4.826E-06 6.744E-09 8.135E-08 9.231E-06 1.342E-02
ETOT 8 -60.579543179762 5.519E-06 2.691E-08 1.811E-08 1.899E-06 1.342E-02
ETOT 9 -60.579540416637 2.763E-06 8.825E-09 4.620E-09 4.703E-07 1.342E-02
ETOT 10 -60.579539482286 9.344E-07 1.970E-08 1.157E-09 4.133E-07 1.342E-02
ETOT 11 -60.579538856301 6.260E-07 6.801E-09 2.953E-10 2.866E-07 1.342E-02
ETOT 12 -60.579538654330 2.020E-07 1.380E-08 1.154E-10 7.867E-08 1.342E-02
ETOT 13 -60.579538564098 9.023E-08 4.712E-09 3.567E-11 5.320E-08 1.342E-02
ETOT 14 -60.579538524092 4.001E-08 9.486E-09 9.061E-12 1.019E-07 1.342E-02
ETOT 15 -60.579538497322 2.677E-08 3.213E-09 2.440E-12 3.269E-08 1.342E-02
ETOT 16 -60.579538493027 4.296E-09 6.513E-09 3.361E-13 3.811E-08 1.342E-02
ETOT 17 -60.579538491309 1.718E-09 2.189E-09 6.826E-14 1.419E-08 1.342E-02
At SCF step 17, etot is converged :
for the second time, diff in etot= 1.718E-09 < toldfe= 1.000E-08
TC-DFT STEP 2 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
ETOT 18 -60.590787679311 -1.125E-02 4.782E-04 1.291E-05 3.481E-04 1.307E-02
ETOT 19 -60.590788397858 -7.185E-07 7.888E-04 6.331E-06 1.400E-05 1.305E-02
ETOT 20 -60.590788448732 -5.087E-08 1.108E-03 9.148E-07 2.398E-06 1.306E-02
ETOT 21 -60.590788455714 -6.981E-09 1.616E-03 6.988E-07 7.960E-07 1.306E-02
ETOT 22 -60.590788456778 -1.065E-09 1.938E-03 1.364E-07 2.441E-07 1.306E-02
At SCF step 22, etot is converged :
for the second time, diff in etot= 1.065E-09 < toldfe= 1.000E-08
TC-DFT STEP 3 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
ETOT 23 -60.590454492684 3.340E-04 2.679E-07 4.068E-05 2.967E-04 1.335E-02
ETOT 24 -60.590452738281 1.754E-06 2.329E-08 4.722E-06 2.798E-04 1.307E-02
ETOT 25 -60.590452473559 2.647E-07 2.669E-08 1.001E-06 1.467E-04 1.293E-02
ETOT 26 -60.590452446844 2.671E-08 1.494E-09 3.700E-07 5.933E-05 1.287E-02
ETOT 27 -60.590452424153 2.269E-08 3.342E-09 2.178E-08 7.838E-05 1.279E-02
ETOT 28 -60.590452423679 4.742E-10 7.853E-10 6.071E-09 1.274E-05 1.278E-02
ETOT 29 -60.590452423288 3.910E-10 2.139E-09 8.065E-10 8.232E-06 1.277E-02
At SCF step 29, etot is converged :
for the second time, diff in etot= 3.910E-10 < toldfe= 1.000E-08
TC-DFT STEP 4 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
ETOT 30 -60.590792036447 -3.396E-04 2.326E-03 1.620E-06 9.572E-05 1.286E-02
ETOT 31 -60.590792041808 -5.361E-09 2.256E-03 7.902E-07 5.135E-07 1.287E-02
ETOT 32 -60.590792041881 -7.227E-11 2.191E-03 8.505E-08 7.711E-08 1.287E-02
At SCF step 32, etot is converged :
for the second time, diff in etot= 7.227E-11 < toldfe= 1.000E-08
TC-DFT STEP 5 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
ETOT 33 -60.590754139471 3.790E-05 8.154E-09 1.551E-06 1.062E-04 1.297E-02
ETOT 34 -60.590754071257 6.821E-08 1.419E-09 2.674E-07 7.960E-05 1.289E-02
ETOT 35 -60.590754056195 1.506E-08 5.813E-10 4.979E-08 4.902E-05 1.284E-02
ETOT 36 -60.590754054730 1.465E-09 8.472E-10 1.165E-08 1.836E-05 1.282E-02
ETOT 37 -60.590754053991 7.394E-10 3.125E-10 4.144E-10 1.692E-05 1.281E-02
At SCF step 37, etot is converged :
for the second time, diff in etot= 7.394E-10 < toldfe= 1.000E-08
TC-DFT STEP 6 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
ETOT 38 -60.590791295835 -3.724E-05 1.764E-03 2.577E-07 2.556E-05 1.283E-02
ETOT 39 -60.590791296884 -1.050E-09 1.463E-03 1.537E-07 3.895E-07 1.283E-02
ETOT 40 -60.590791296894 -9.962E-12 1.037E-03 2.088E-08 1.699E-08 1.283E-02
At SCF step 40, etot is converged :
for the second time, diff in etot= 9.962E-12 < toldfe= 1.000E-08
TC-DFT STEP 7 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
ETOT 41 -60.590785987826 5.309E-06 3.357E-09 5.802E-07 4.724E-05 1.288E-02
ETOT 42 -60.590785960082 2.774E-08 3.060E-10 8.173E-08 4.145E-05 1.284E-02
ETOT 43 -60.590785955125 4.957E-09 5.383E-10 1.996E-08 2.205E-05 1.282E-02
ETOT 44 -60.590785954465 6.602E-10 1.778E-10 7.023E-09 9.431E-06 1.281E-02
At SCF step 44, etot is converged :
for the second time, diff in etot= 6.602E-10 < toldfe= 1.000E-08
At SCF step 44, the difference between
etotal from electronic calculation and etotal from positronic calculation
is converged : diff(etot_el-etot_pos)= 5.342E-06 < postoldfe= 1.000E-05
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 10.2612129, 10.2612129, ]
- [ 10.2612129, 0.0000000, 10.2612129, ]
- [ 10.2612129, 10.2612129, 0.0000000, ]
lattice_lengths: [ 14.51155, 14.51155, 14.51155, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1608573E+03
convergence: {deltae: 6.602E-10, res2: 7.023E-09, residm: 1.778E-10, diffor: 9.431E-06, }
etotal : -6.05907860E+01
entropy : 0.00000000E+00
fermie : 2.04245395E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 1.1650E-04, 1.1650E-04, 1.1650E-04, Si]
- [ 1.1650E-04, 1.1650E-04, 4.9965E-01, Si]
- [ 1.1650E-04, 4.9965E-01, 1.1650E-04, Si]
- [ 4.9965E-01, 1.1650E-04, 1.1650E-04, Si]
- [ 1.9590E-03, 4.9935E-01, 4.9935E-01, Si]
- [ 4.9935E-01, 1.9590E-03, 4.9935E-01, Si]
- [ 4.9935E-01, 4.9935E-01, 1.9590E-03, Si]
- [ 4.9935E-01, 4.9935E-01, 4.9935E-01, Si]
- [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si]
- [ 1.2464E-01, 1.2464E-01, 6.2536E-01, Si]
- [ 1.2464E-01, 6.2536E-01, 1.2464E-01, Si]
- [ 6.2536E-01, 1.2464E-01, 1.2464E-01, Si]
- [ 1.2464E-01, 6.2536E-01, 6.2536E-01, Si]
- [ 6.2536E-01, 1.2464E-01, 6.2536E-01, Si]
- [ 6.2536E-01, 6.2536E-01, 1.2464E-01, Si]
cartesian_forces: # hartree/bohr
- [ 2.17201424E-03, 2.17201424E-03, 2.17201424E-03, ]
- [ -2.17201424E-03, -2.17201424E-03, 2.17201424E-03, ]
- [ -2.17201424E-03, 2.17201424E-03, -2.17201424E-03, ]
- [ 2.17201424E-03, -2.17201424E-03, -2.17201424E-03, ]
- [ -1.28069723E-02, 1.28069723E-02, 1.28069723E-02, ]
- [ 1.28069723E-02, -1.28069723E-02, 1.28069723E-02, ]
- [ 1.28069723E-02, 1.28069723E-02, -1.28069723E-02, ]
- [ -1.28069723E-02, -1.28069723E-02, -1.28069723E-02, ]
- [ -2.72950937E-19, 3.88484254E-19, 5.78241159E-19, ]
- [ -4.90539513E-19, 5.49720704E-19, -6.71802925E-03, ]
- [ 4.01550854E-19, -6.71802925E-03, -9.62606317E-20, ]
- [ -6.71802925E-03, 1.06298604E-18, -9.62606317E-20, ]
- [ 6.71802925E-03, -9.48813061E-20, 1.06160672E-18, ]
- [ 5.96134519E-19, 6.71802925E-03, -2.90844297E-19, ]
- [ 3.50142445E-19, -2.34609128E-19, 6.71802925E-03, ]
force_length_stats: {min: 7.48187855E-19, max: 2.21823268E-02, mean: 9.60570925E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90945 1.55147763
2 1.90945 1.55147763
3 1.90945 1.55147763
4 1.90945 1.55147763
5 1.90945 1.50311207
6 1.90945 1.50311207
7 1.90945 1.50311207
8 1.90945 1.50311207
9 1.90945 1.56194758
10 1.90945 1.55268612
11 1.90945 1.55268612
12 1.90945 1.55268612
13 1.90945 1.55268612
14 1.90945 1.55268612
15 1.90945 1.55268612
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -1.547425254078928
Compensation charge over fine fft grid = -1.547436368608830
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
-Note: these are the electronic Dij
Atom # 1
0.47228 73.73680 -0.00001 -0.00001 -0.00001 0.00016 0.00016 0.00016
73.73680 ********* -0.00269 -0.00269 -0.00269 0.03032 0.03032 0.03032
-0.00001 -0.00269 0.13262 -0.00000 -0.00000 -1.06940 0.00001 0.00001
-0.00001 -0.00269 -0.00000 0.13262 -0.00000 0.00001 -1.06940 0.00001
-0.00001 -0.00269 -0.00000 -0.00000 0.13262 0.00001 0.00001 -1.06940
0.00016 0.03032 -1.06940 0.00001 0.00001 7.65683 -0.00015 -0.00015
0.00016 0.03032 0.00001 -1.06940 0.00001 -0.00015 7.65683 -0.00015
0.00016 0.03032 0.00001 0.00001 -1.06940 -0.00015 -0.00015 7.65683
Atom # 15
0.47261 73.81533 0.00000 -0.00004 0.00000 0.00000 0.00043 0.00000
73.81533 ********* 0.00000 -0.00756 0.00000 0.00000 0.07618 0.00000
0.00000 0.00000 0.13264 0.00000 0.00000 -1.07027 0.00000 -0.00006
-0.00004 -0.00756 0.00000 0.13264 0.00000 0.00000 -1.07022 0.00000
0.00000 0.00000 0.00000 0.00000 0.13264 -0.00006 0.00000 -1.07027
0.00000 0.00000 -1.07027 0.00000 -0.00006 7.66986 0.00000 0.00076
0.00043 0.07618 0.00000 -1.07022 0.00000 0.00000 7.66917 0.00000
0.00000 0.00000 -0.00006 0.00000 -1.07027 0.00076 0.00000 7.66986
Augmentation waves occupancies Rhoij:
-Note: these are the electronic Rhoij
Atom # 1
1.46886 0.00010 0.00233 0.00233 0.00233 0.00000 0.00000 0.00000
0.00010 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000
0.00233 0.00001 1.14745 0.00692 0.00692 0.00807 -0.00001 -0.00001
0.00233 0.00001 0.00692 1.14745 0.00692 -0.00001 0.00807 -0.00001
0.00233 0.00001 0.00692 0.00692 1.14745 -0.00001 -0.00001 0.00807
0.00000 0.00000 0.00807 -0.00001 -0.00001 0.00007 -0.00000 -0.00000
0.00000 0.00000 -0.00001 0.00807 -0.00001 -0.00000 0.00007 -0.00000
0.00000 0.00000 -0.00001 -0.00001 0.00807 -0.00000 -0.00000 0.00007
Atom # 15
1.47071 0.00011 0.00000 -0.00468 0.00000 0.00000 -0.00004 0.00000
0.00011 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.11385 0.00000 -0.06690 0.00789 0.00000 -0.00012
-0.00468 0.00000 0.00000 1.18462 0.00000 0.00000 0.00811 0.00000
0.00000 0.00000 -0.06690 0.00000 1.11385 -0.00012 0.00000 0.00789
0.00000 0.00000 0.00789 0.00000 -0.00012 0.00007 0.00000 0.00000
-0.00004 0.00000 0.00000 0.00811 0.00000 0.00000 0.00007 0.00000
0.00000 0.00000 -0.00012 0.00000 0.00789 0.00000 0.00000 0.00007
--------------------------------------------------------------------------------
Results for electron-positron annihilation:
2 computations of positron lifetime have been performed (with different enhancement factors).
########## Lifetime computation 1
# Zero-positron density limit of Arponen and Pajanne provided by Boronski & Nieminen
Ref.: Boronski and R.M. Nieminen, Phys. Rev. B 34, 3820 (1986)
# Enhancement factor of Boronski & Nieminen
Ref.: Boronski and R.M. Nieminen, Phys. Rev. B 34, 3820 (1986)
Positron lifetime (ps) = 2.99189816E+02
Positron lifetime with IPM for core elec. (ps) = 3.01458273E+02
Annihilation rate (ns-1) = 3.34235975E+00
Annihilation rate with IPM for core elec. (ns-1) = 3.31720868E+00
Annihilation rate core/valence decomposition:
Core contribution to ann.rate (ns-1) = 9.62831532E-02
Valence contribution to ann.rate (ns-1) = 3.24607660E+00
Core contribution to ann.rate with IPM (ns-1) = 6.74687065E-02
Valence contribution to ann.rate with IPM (ns-1) = 3.24973998E+00
Annihilation rate PAW decomposition:
Plane-wave contribution to ann.rate (ns-1) = 3.30168979E+00
Plane-wave valence contribution to ann.rate (ns-1) = 3.24892876E+00
On-site core contribution to ann.rate (ns-1) = 4.35221232E-02
On-site valence contribution to ann.rate (ns-1) = -2.85216386E-03
Plane-wave contribution to ann.rate with IPM (ns-1) = 3.27880297E+00
Plane-wave core contrb. to ann.rate with IPM (ns-1) = 2.44513153E-02
########## Lifetime computation 2
# Zero-positron density limit of Arponen and Pajanne provided by Boronski & Nieminen
Ref.: Boronski and R.M. Nieminen, Phys. Rev. B 34, 3820 (1986)
# Enhancement factor of Boronski & Nieminen IN THE RPA LIMIT
Ref.: Boronski and R.M. Nieminen, Phys. Rev. B 34, 3820 (1986)
Positron lifetime (ps) = 2.56978383E+02
Positron lifetime with IPM for core elec. (ps) = 2.58648026E+02
Annihilation rate (ns-1) = 3.89137789E+00
Annihilation rate with IPM for core elec. (ns-1) = 3.86625800E+00
Annihilation rate core/valence decomposition:
Core contribution to ann.rate (ns-1) = 9.62911948E-02
Valence contribution to ann.rate (ns-1) = 3.79508670E+00
Core contribution to ann.rate with IPM (ns-1) = 6.74687065E-02
Valence contribution to ann.rate with IPM (ns-1) = 3.79878930E+00
Annihilation rate PAW decomposition:
Plane-wave contribution to ann.rate (ns-1) = 3.85071180E+00
Plane-wave valence contribution to ann.rate (ns-1) = 3.79793882E+00
On-site core contribution to ann.rate (ns-1) = 4.35182199E-02
On-site valence contribution to ann.rate (ns-1) = -2.85212512E-03
Plane-wave contribution to ann.rate with IPM (ns-1) = 3.82784910E+00
Plane-wave core contrb. to ann.rate with IPM (ns-1) = 2.44513153E-02
(*) IPM=Independent particle Model
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.39080499773258E-03 2.39080499773258E-03 2.39080499773258E-03
5.12821564578679E+00 5.12821564578679E+00 2.39080499773258E-03
5.12821564578679E+00 2.39080499773258E-03 5.12821564578679E+00
2.39080499773258E-03 5.12821564578679E+00 5.12821564578679E+00
1.02478117359875E+01 5.14400761636608E+00 5.14400761636608E+00
5.14400761636608E+00 1.02478117359875E+01 5.14400761636608E+00
5.14400761636608E+00 5.14400761636608E+00 1.02478117359875E+01
1.02478117359875E+01 1.02478117359875E+01 1.02478117359875E+01
2.56530322539226E+00 2.56530322539226E+00 2.56530322539226E+00
7.69590967617678E+00 7.69590967617678E+00 2.55787245507100E+00
7.69590967617678E+00 2.55787245507099E+00 7.69590967617678E+00
2.55787245507100E+00 7.69590967617678E+00 7.69590967617678E+00
1.28339468972826E+01 7.69590967617678E+00 7.69590967617678E+00
7.69590967617678E+00 1.28339468972826E+01 7.69590967617678E+00
7.69590967617678E+00 7.69590967617678E+00 1.28339468972826E+01
Reduced coordinates (xred)
1.16497192908209E-04 1.16497192908209E-04 1.16497192908209E-04
1.16497192908199E-04 1.16497192908219E-04 4.99650508421275E-01
1.16497192908219E-04 4.99650508421275E-01 1.16497192908199E-04
4.99650508421275E-01 1.16497192908219E-04 1.16497192908199E-04
1.95900314759725E-03 4.99346998950801E-01 4.99346998950801E-01
4.99346998950801E-01 1.95900314759725E-03 4.99346998950801E-01
4.99346998950801E-01 4.99346998950801E-01 1.95900314759722E-03
4.99346998950801E-01 4.99346998950801E-01 4.99346998950801E-01
1.25000000000000E-01 1.25000000000000E-01 1.25000000000000E-01
1.24637919493897E-01 1.24637919493897E-01 6.25362080506103E-01
1.24637919493897E-01 6.25362080506103E-01 1.24637919493897E-01
6.25362080506103E-01 1.24637919493897E-01 1.24637919493897E-01
1.24637919493897E-01 6.25362080506103E-01 6.25362080506103E-01
6.25362080506103E-01 1.24637919493897E-01 6.25362080506103E-01
6.25362080506103E-01 6.25362080506103E-01 1.24637919493897E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.28070E-02 7.14240E-03 (free atoms)
2.17201424129748E-03 2.17201424129749E-03 2.17201424129749E-03
-2.17201424129749E-03 -2.17201424129748E-03 2.17201424129749E-03
-2.17201424129749E-03 2.17201424129749E-03 -2.17201424129748E-03
2.17201424129749E-03 -2.17201424129749E-03 -2.17201424129749E-03
-1.28069723360508E-02 1.28069723360508E-02 1.28069723360508E-02
1.28069723360508E-02 -1.28069723360508E-02 1.28069723360508E-02
1.28069723360508E-02 1.28069723360508E-02 -1.28069723360508E-02
-1.28069723360508E-02 -1.28069723360508E-02 -1.28069723360508E-02
-2.72950936749563E-19 3.88484253990939E-19 5.78241158658936E-19
-4.90539512509558E-19 5.49720704109869E-19 -6.71802924993046E-03
4.01550853587056E-19 -6.71802924993046E-03 -9.62606316776834E-20
-6.71802924993046E-03 1.06298604432756E-18 -9.62606316776834E-20
6.71802924993046E-03 -9.48813060500563E-20 1.06160671869993E-18
5.96134518595002E-19 6.71802924993046E-03 -2.90844296685629E-19
3.50142445184102E-19 -2.34609127942725E-19 6.71802924993047E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.45750011103869E-02 -4.45750011103869E-02 -4.45750011103869E-02
-1.06079640268840E-17 -1.99623171023153E-19 4.45750011103869E-02
-8.70056028515080E-18 4.45750011103869E-02 1.99623171023153E-19
4.45750011103869E-02 1.99623171023153E-19 -1.99623171023153E-19
-2.62830139529445E-01 -1.49446508353841E-18 1.49446508353841E-18
-9.33962329260531E-18 -2.62830139529445E-01 -9.33962329260531E-18
-6.15585410675698E-19 -6.15585410675698E-19 -2.62830139529445E-01
2.62830139529445E-01 2.62830139529445E-01 2.62830139529445E-01
-9.91977527655755E-18 -3.13264796377933E-18 -1.18551196543828E-18
6.89351284125047E-02 6.89351284125047E-02 -6.07270806779346E-19
6.89351284125047E-02 -3.13264796377933E-18 6.89351284125047E-02
-9.91977527655755E-18 6.89351284125047E-02 6.89351284125047E-02
-9.91977527655755E-18 -6.89351284125047E-02 -6.89351284125046E-02
-6.89351284125047E-02 -3.13264796377933E-18 -6.89351284125047E-02
-6.89351284125047E-02 -6.89351284125047E-02 -1.18551196543828E-18
Total energy (etotal) [Ha]= -6.05907859544645E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.48262E-03
Relative =-4.09744E-05
--- Iteration: (3/4) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
solver: {iscf: 17, nstep: 500, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
TC-DFT STEP 1 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
ETOT 1 -60.416128392824 -6.042E+01 2.753E-03 4.606E-01 3.480E-01 3.608E-01
ETOT 2 -60.422540253700 -6.412E-03 4.539E-06 7.085E-02 2.786E-01 8.218E-02
ETOT 3 -60.422610890612 -7.064E-05 7.174E-06 2.733E-03 5.729E-02 2.489E-02
ETOT 4 -60.422518773682 9.212E-05 4.808E-06 4.890E-04 6.765E-03 1.813E-02
ETOT 5 -60.422506111505 1.266E-05 3.557E-07 8.099E-05 2.655E-03 1.547E-02
ETOT 6 -60.422513603766 -7.492E-06 9.011E-07 5.873E-06 9.108E-04 1.456E-02
ETOT 7 -60.422519589317 -5.986E-06 4.073E-08 8.143E-07 1.978E-04 1.436E-02
ETOT 8 -60.422524271614 -4.682E-06 1.018E-07 2.208E-07 2.704E-05 1.434E-02
ETOT 9 -60.422528100565 -3.829E-06 5.250E-09 8.310E-08 2.541E-06 1.434E-02
ETOT 10 -60.422530310670 -2.210E-06 1.297E-08 4.492E-08 2.013E-07 1.434E-02
ETOT 11 -60.422532881309 -2.571E-06 1.640E-09 1.587E-08 1.836E-06 1.434E-02
ETOT 12 -60.422535462819 -2.582E-06 2.794E-09 1.535E-09 1.293E-06 1.434E-02
ETOT 13 -60.422536388623 -9.258E-07 7.034E-10 6.068E-11 6.232E-07 1.434E-02
ETOT 14 -60.422536490832 -1.022E-07 2.913E-10 1.237E-11 2.604E-07 1.434E-02
ETOT 15 -60.422536496473 -5.641E-09 1.193E-10 5.735E-12 7.830E-08 1.434E-02
ETOT 16 -60.422536494255 2.218E-09 4.729E-11 1.451E-12 5.282E-08 1.434E-02
At SCF step 16, etot is converged :
for the second time, diff in etot= 2.218E-09 < toldfe= 1.000E-08
TC-DFT STEP 2 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
ETOT 17 -60.612711434102 -1.902E-01 4.735E-03 2.073E-03 8.999E-03 5.338E-03
ETOT 18 -60.612894095467 -1.827E-04 1.203E-03 9.354E-04 2.233E-04 5.190E-03
ETOT 19 -60.612910791623 -1.670E-05 3.641E-04 1.326E-04 7.812E-05 5.193E-03
ETOT 20 -60.612913286025 -2.494E-06 2.736E-04 8.855E-05 1.706E-05 5.184E-03
ETOT 21 -60.612913704158 -4.181E-07 1.525E-04 1.886E-05 1.292E-05 5.189E-03
ETOT 22 -60.612913780498 -7.634E-08 1.410E-04 2.097E-06 3.282E-06 5.186E-03
ETOT 23 -60.612913794831 -1.433E-08 7.711E-05 3.667E-07 2.405E-06 5.188E-03
ETOT 24 -60.612913797571 -2.740E-09 8.507E-05 5.810E-08 6.482E-07 5.187E-03
ETOT 25 -60.612913798102 -5.315E-10 5.042E-05 1.193E-08 4.576E-07 5.188E-03
At SCF step 25, etot is converged :
for the second time, diff in etot= 5.315E-10 < toldfe= 1.000E-08
TC-DFT STEP 3 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
ETOT 26 -60.613299799912 -3.860E-04 8.365E-06 3.640E-03 3.682E-03 8.870E-03
ETOT 27 -60.613146292087 1.535E-04 7.766E-07 6.347E-04 2.986E-03 6.105E-03
ETOT 28 -60.613106271449 4.002E-05 2.719E-07 1.080E-04 1.804E-03 6.258E-03
ETOT 29 -60.613103298982 2.972E-06 3.059E-08 5.567E-05 4.986E-04 6.331E-03
ETOT 30 -60.613099320472 3.979E-06 2.606E-08 4.308E-06 9.675E-04 6.379E-03
ETOT 31 -60.613099257753 6.272E-08 1.084E-08 1.609E-06 8.534E-05 6.391E-03
ETOT 32 -60.613099196843 6.091E-08 3.910E-09 3.332E-07 9.197E-05 6.391E-03
ETOT 33 -60.613099172376 2.447E-08 3.179E-09 1.491E-08 8.536E-05 6.397E-03
ETOT 34 -60.613099173903 -1.527E-09 3.536E-10 1.593E-08 1.041E-06 6.397E-03
ETOT 35 -60.613099173430 4.736E-10 3.401E-10 1.370E-09 5.680E-06 6.397E-03
At SCF step 35, etot is converged :
for the second time, diff in etot= 4.736E-10 < toldfe= 1.000E-08
TC-DFT STEP 4 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
ETOT 36 -60.613130125982 -3.095E-05 5.856E-05 1.056E-04 5.031E-04 6.176E-03
ETOT 37 -60.613130643137 -5.172E-07 4.458E-05 4.913E-05 5.578E-06 6.177E-03
ETOT 38 -60.613130647611 -4.475E-09 4.848E-05 4.188E-06 1.876E-07 6.177E-03
ETOT 39 -60.613130647866 -2.546E-10 3.932E-05 2.882E-06 9.375E-08 6.177E-03
At SCF step 39, etot is converged :
for the second time, diff in etot= 2.546E-10 < toldfe= 1.000E-08
TC-DFT STEP 5 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
ETOT 40 -60.611830206823 1.300E-03 2.831E-07 8.098E-05 1.121E-03 6.242E-03
ETOT 41 -60.611826716094 3.491E-06 1.829E-08 1.926E-05 6.938E-04 6.259E-03
ETOT 42 -60.611825469884 1.246E-06 9.138E-09 2.632E-06 5.263E-04 6.282E-03
ETOT 43 -60.611825394118 7.577E-08 4.197E-10 1.087E-06 1.009E-04 6.290E-03
ETOT 44 -60.611825330794 6.332E-08 3.965E-10 4.222E-08 1.615E-04 6.297E-03
ETOT 45 -60.611825330767 2.696E-11 1.171E-10 1.899E-08 6.726E-06 6.297E-03
ETOT 46 -60.611825330161 6.063E-10 3.500E-11 3.902E-09 1.007E-05 6.297E-03
At SCF step 46, etot is converged :
for the second time, diff in etot= 6.063E-10 < toldfe= 1.000E-08
TC-DFT STEP 6 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
ETOT 47 -60.613144604094 -1.319E-03 4.443E-05 7.595E-06 1.111E-04 6.252E-03
ETOT 48 -60.613144685623 -8.153E-08 3.739E-05 4.300E-06 4.191E-06 6.254E-03
ETOT 49 -60.613144686370 -7.462E-10 4.200E-05 7.635E-07 9.679E-08 6.254E-03
ETOT 50 -60.613144686411 -4.170E-11 3.560E-05 4.522E-07 4.148E-08 6.254E-03
At SCF step 50, etot is converged :
for the second time, diff in etot= 4.170E-11 < toldfe= 1.000E-08
TC-DFT STEP 7 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
ETOT 51 -60.612528446386 6.162E-04 3.544E-08 1.052E-05 3.214E-04 6.289E-03
ETOT 52 -60.612527933486 5.129E-07 2.726E-09 2.369E-06 2.252E-04 6.291E-03
ETOT 53 -60.612527765398 1.681E-07 9.945E-10 4.782E-07 1.462E-04 6.297E-03
ETOT 54 -60.612527749001 1.640E-08 7.996E-11 2.381E-07 3.711E-05 6.300E-03
ETOT 55 -60.612527731086 1.792E-08 1.282E-10 1.170E-08 7.650E-05 6.303E-03
ETOT 56 -60.612527731070 1.614E-11 2.891E-11 3.782E-09 3.816E-06 6.304E-03
ETOT 57 -60.612527730950 1.198E-10 9.161E-12 6.465E-10 4.938E-06 6.304E-03
At SCF step 57, etot is converged :
for the second time, diff in etot= 1.198E-10 < toldfe= 1.000E-08
TC-DFT STEP 8 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
ETOT 58 -60.613143078336 -6.153E-04 4.005E-05 9.303E-07 3.510E-05 6.290E-03
ETOT 59 -60.613143083924 -5.588E-09 3.394E-05 4.644E-07 1.187E-06 6.290E-03
ETOT 60 -60.613143083974 -5.043E-11 3.790E-05 6.168E-08 3.131E-08 6.290E-03
At SCF step 60, etot is converged :
for the second time, diff in etot= 5.043E-11 < toldfe= 1.000E-08
TC-DFT STEP 9 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
ETOT 61 -60.613134472618 8.611E-06 1.694E-09 5.176E-07 9.021E-05 6.296E-03
ETOT 62 -60.613134450097 2.252E-08 1.119E-10 1.334E-07 5.573E-05 6.297E-03
ETOT 63 -60.613134441222 8.875E-09 5.825E-11 1.840E-08 4.350E-05 6.299E-03
ETOT 64 -60.613134440683 5.388E-10 2.573E-12 8.013E-09 8.439E-06 6.300E-03
At SCF step 64, etot is converged :
for the second time, diff in etot= 5.388E-10 < toldfe= 1.000E-08
At SCF step 64, the difference between
etotal from electronic calculation and etotal from positronic calculation
is converged : diff(etot_el-etot_pos)= 8.643E-06 < postoldfe= 1.000E-05
--- !ResultsGS
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 10.2612129, 10.2612129, ]
- [ 10.2612129, 0.0000000, 10.2612129, ]
- [ 10.2612129, 10.2612129, 0.0000000, ]
lattice_lengths: [ 14.51155, 14.51155, 14.51155, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1608573E+03
convergence: {deltae: 5.388E-10, res2: 8.013E-09, residm: 2.573E-12, diffor: 8.439E-06, }
etotal : -6.06131344E+01
entropy : 0.00000000E+00
fermie : 1.93925694E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 2.1549E-03, 2.1549E-03, 2.1549E-03, Si]
- [ 2.1549E-03, 2.1549E-03, 4.9354E-01, Si]
- [ 2.1549E-03, 4.9354E-01, 2.1549E-03, Si]
- [ 4.9354E-01, 2.1549E-03, 2.1549E-03, Si]
- [ 3.8004E-02, 4.8733E-01, 4.8733E-01, Si]
- [ 4.8733E-01, 3.8004E-02, 4.8733E-01, Si]
- [ 4.8733E-01, 4.8733E-01, 3.8004E-02, Si]
- [ 4.8733E-01, 4.8733E-01, 4.8733E-01, Si]
- [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si]
- [ 1.1833E-01, 1.1833E-01, 6.3167E-01, Si]
- [ 1.1833E-01, 6.3167E-01, 1.1833E-01, Si]
- [ 6.3167E-01, 1.1833E-01, 1.1833E-01, Si]
- [ 1.1833E-01, 6.3167E-01, 6.3167E-01, Si]
- [ 6.3167E-01, 1.1833E-01, 6.3167E-01, Si]
- [ 6.3167E-01, 6.3167E-01, 1.1833E-01, Si]
cartesian_forces: # hartree/bohr
- [ -4.62931733E-03, -4.62931733E-03, -4.62931733E-03, ]
- [ 4.62931733E-03, 4.62931733E-03, -4.62931733E-03, ]
- [ 4.62931733E-03, -4.62931733E-03, 4.62931733E-03, ]
- [ -4.62931733E-03, 4.62931733E-03, 4.62931733E-03, ]
- [ -2.42598972E-03, 2.42598972E-03, 2.42598972E-03, ]
- [ 2.42598972E-03, -2.42598972E-03, 2.42598972E-03, ]
- [ 2.42598972E-03, 2.42598972E-03, -2.42598972E-03, ]
- [ -2.42598972E-03, -2.42598972E-03, -2.42598972E-03, ]
- [ 1.61696425E-20, -6.27581527E-20, -1.15648231E-19, ]
- [ 9.01801933E-20, -1.36768703E-19, 6.29963155E-03, ]
- [ -5.78409082E-20, 6.29963155E-03, -4.16376810E-20, ]
- [ 6.29963155E-03, 1.05775935E-19, -2.84182320E-19, ]
- [ -6.29963155E-03, 1.12523982E-20, -1.89658782E-19, ]
- [ -1.52364445E-19, -6.29963155E-03, 5.28858562E-20, ]
- [ -5.78409082E-20, 1.12523982E-20, -6.29963155E-03, ]
force_length_stats: {min: 1.32569063E-19, max: 8.01821283E-03, mean: 5.77855936E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90945 1.57364782
2 1.90945 1.57364782
3 1.90945 1.57364782
4 1.90945 1.57364782
5 1.90945 1.51788620
6 1.90945 1.51788620
7 1.90945 1.51788620
8 1.90945 1.51788620
9 1.90945 1.60029678
10 1.90945 1.55823005
11 1.90945 1.55823005
12 1.90945 1.55823005
13 1.90945 1.55823005
14 1.90945 1.55823005
15 1.90945 1.55823005
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -1.535740471439921
Compensation charge over fine fft grid = -1.535740809303663
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
-Note: these are the electronic Dij
Atom # 1
0.47275 73.83490 0.00005 0.00005 0.00005 -0.00045 -0.00045 -0.00045
73.83490 ********* 0.00795 0.00795 0.00795 -0.07731 -0.07731 -0.07731
0.00005 0.00795 0.13271 -0.00000 -0.00000 -1.07080 0.00004 0.00004
0.00005 0.00795 -0.00000 0.13271 -0.00000 0.00004 -1.07080 0.00004
0.00005 0.00795 -0.00000 -0.00000 0.13271 0.00004 0.00004 -1.07080
-0.00045 -0.07731 -1.07080 0.00004 0.00004 7.67413 -0.00043 -0.00043
-0.00045 -0.07731 0.00004 -1.07080 0.00004 -0.00043 7.67413 -0.00043
-0.00045 -0.07731 0.00004 0.00004 -1.07080 -0.00043 -0.00043 7.67413
Atom # 15
0.47275 73.83994 0.00000 0.00012 0.00000 0.00000 -0.00113 0.00000
73.83994 ********* 0.00000 0.01971 0.00000 0.00000 -0.19078 0.00000
0.00000 0.00000 0.13268 0.00000 0.00002 -1.07073 0.00000 -0.00020
0.00012 0.01971 0.00000 0.13268 0.00000 0.00000 -1.07062 0.00000
0.00000 0.00000 0.00002 0.00000 0.13268 -0.00020 0.00000 -1.07073
0.00000 0.00000 -1.07073 0.00000 -0.00020 7.67472 0.00000 0.00208
-0.00113 -0.19078 0.00000 -1.07062 0.00000 0.00000 7.67353 0.00000
0.00000 0.00000 -0.00020 0.00000 -1.07073 0.00208 0.00000 7.67472
Augmentation waves occupancies Rhoij:
-Note: these are the electronic Rhoij
Atom # 1
1.47194 0.00005 0.00751 0.00751 0.00751 -0.00005 -0.00005 -0.00005
0.00005 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000
0.00751 0.00001 1.17007 0.01962 0.01962 0.00841 0.00015 0.00015
0.00751 0.00001 0.01962 1.17007 0.01962 0.00015 0.00841 0.00015
0.00751 0.00001 0.01962 0.01962 1.17007 0.00015 0.00015 0.00841
-0.00005 0.00000 0.00841 0.00015 0.00015 0.00007 0.00000 0.00000
-0.00005 0.00000 0.00015 0.00841 0.00015 0.00000 0.00007 0.00000
-0.00005 0.00000 0.00015 0.00015 0.00841 0.00000 0.00000 0.00007
Atom # 15
1.47243 0.00008 0.00000 0.01693 0.00000 0.00000 -0.00029 0.00000
0.00008 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.13484 0.00000 -0.07162 0.00801 0.00000 -0.00055
0.01693 0.00003 0.00000 1.19062 0.00000 0.00000 0.00869 0.00000
0.00000 0.00000 -0.07162 0.00000 1.13484 -0.00055 0.00000 0.00801
0.00000 0.00000 0.00801 0.00000 -0.00055 0.00007 0.00000 -0.00001
-0.00029 0.00000 0.00000 0.00869 0.00000 0.00000 0.00008 0.00000
0.00000 0.00000 -0.00055 0.00000 0.00801 -0.00001 0.00000 0.00007
--------------------------------------------------------------------------------
Results for electron-positron annihilation:
2 computations of positron lifetime have been performed (with different enhancement factors).
########## Lifetime computation 1
# Zero-positron density limit of Arponen and Pajanne provided by Boronski & Nieminen
Ref.: Boronski and R.M. Nieminen, Phys. Rev. B 34, 3820 (1986)
# Enhancement factor of Boronski & Nieminen
Ref.: Boronski and R.M. Nieminen, Phys. Rev. B 34, 3820 (1986)
Positron lifetime (ps) = 3.45099837E+02
Positron lifetime with IPM for core elec. (ps) = 3.46984398E+02
Annihilation rate (ns-1) = 2.89771217E+00
Annihilation rate with IPM for core elec. (ns-1) = 2.88197396E+00
Annihilation rate core/valence decomposition:
Core contribution to ann.rate (ns-1) = 5.92856501E-02
Valence contribution to ann.rate (ns-1) = 2.83842652E+00
Core contribution to ann.rate with IPM (ns-1) = 4.11957879E-02
Valence contribution to ann.rate with IPM (ns-1) = 2.84077817E+00
Annihilation rate PAW decomposition:
Plane-wave contribution to ann.rate (ns-1) = 2.87118246E+00
Plane-wave valence contribution to ann.rate (ns-1) = 2.84002476E+00
On-site core contribution to ann.rate (ns-1) = 2.81279433E-02
On-site valence contribution to ann.rate (ns-1) = -1.59823275E-03
Plane-wave contribution to ann.rate with IPM (ns-1) = 2.85768004E+00
Plane-wave core contrb. to ann.rate with IPM (ns-1) = 1.43446798E-02
########## Lifetime computation 2
# Zero-positron density limit of Arponen and Pajanne provided by Boronski & Nieminen
Ref.: Boronski and R.M. Nieminen, Phys. Rev. B 34, 3820 (1986)
# Enhancement factor of Boronski & Nieminen IN THE RPA LIMIT
Ref.: Boronski and R.M. Nieminen, Phys. Rev. B 34, 3820 (1986)
Positron lifetime (ps) = 2.82166480E+02
Positron lifetime with IPM for core elec. (ps) = 2.83424304E+02
Annihilation rate (ns-1) = 3.54400707E+00
Annihilation rate with IPM for core elec. (ns-1) = 3.52827893E+00
Annihilation rate core/valence decomposition:
Core contribution to ann.rate (ns-1) = 5.92325480E-02
Valence contribution to ann.rate (ns-1) = 3.48477452E+00
Core contribution to ann.rate with IPM (ns-1) = 4.11957879E-02
Valence contribution to ann.rate with IPM (ns-1) = 3.48708315E+00
Annihilation rate PAW decomposition:
Plane-wave contribution to ann.rate (ns-1) = 3.51747864E+00
Plane-wave valence contribution to ann.rate (ns-1) = 3.48637274E+00
On-site core contribution to ann.rate (ns-1) = 2.81266567E-02
On-site valence contribution to ann.rate (ns-1) = -1.59821947E-03
Plane-wave contribution to ann.rate with IPM (ns-1) = 3.50398142E+00
Plane-wave core contrb. to ann.rate with IPM (ns-1) = 1.43446798E-02
(*) IPM=Independent particle Model
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
4.42244329571081E-02 4.42244329571080E-02 4.42244329571081E-02
5.08638201782741E+00 5.08638201782741E+00 4.42244329571081E-02
5.08638201782741E+00 4.42244329571080E-02 5.08638201782741E+00
4.42244329571081E-02 5.08638201782741E+00 5.08638201782741E+00
1.00012325964188E+01 5.39058675593476E+00 5.39058675593476E+00
5.39058675593476E+00 1.00012325964188E+01 5.39058675593476E+00
5.39058675593476E+00 5.39058675593476E+00 1.00012325964188E+01
1.00012325964188E+01 1.00012325964188E+01 1.00012325964188E+01
2.56530322539226E+00 2.56530322539226E+00 2.56530322539226E+00
7.69590967617678E+00 7.69590967617678E+00 2.42847675417801E+00
7.69590967617678E+00 2.42847675417801E+00 7.69590967617678E+00
2.42847675417801E+00 7.69590967617678E+00 7.69590967617678E+00
1.29633425981755E+01 7.69590967617678E+00 7.69590967617678E+00
7.69590967617678E+00 1.29633425981755E+01 7.69590967617678E+00
7.69590967617678E+00 7.69590967617678E+00 1.29633425981755E+01
Reduced coordinates (xred)
2.15493204269964E-03 2.15493204269964E-03 2.15493204269963E-03
2.15493204269964E-03 2.15493204269964E-03 4.93535203871901E-01
2.15493204269964E-03 4.93535203871901E-01 2.15493204269963E-03
4.93535203871901E-01 2.15493204269964E-03 2.15493204269963E-03
3.80043238032546E-02 4.87331892065582E-01 4.87331892065582E-01
4.87331892065582E-01 3.80043238032546E-02 4.87331892065582E-01
4.87331892065582E-01 4.87331892065582E-01 3.80043238032546E-02
4.87331892065582E-01 4.87331892065582E-01 4.87331892065582E-01
1.25000000000000E-01 1.25000000000000E-01 1.25000000000000E-01
1.18332831482654E-01 1.18332831482654E-01 6.31667168517346E-01
1.18332831482654E-01 6.31667168517346E-01 1.18332831482654E-01
6.31667168517346E-01 1.18332831482654E-01 1.18332831482654E-01
1.18332831482654E-01 6.31667168517346E-01 6.31667168517346E-01
6.31667168517346E-01 1.18332831482654E-01 6.31667168517346E-01
6.31667168517346E-01 6.31667168517346E-01 1.18332831482654E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.29963E-03 3.54622E-03 (free atoms)
-4.62931733392268E-03 -4.62931733392268E-03 -4.62931733392268E-03
4.62931733392268E-03 4.62931733392268E-03 -4.62931733392268E-03
4.62931733392268E-03 -4.62931733392268E-03 4.62931733392268E-03
-4.62931733392268E-03 4.62931733392268E-03 4.62931733392268E-03
-2.42598972115289E-03 2.42598972115289E-03 2.42598972115289E-03
2.42598972115289E-03 -2.42598972115289E-03 2.42598972115289E-03
2.42598972115289E-03 2.42598972115289E-03 -2.42598972115289E-03
-2.42598972115289E-03 -2.42598972115289E-03 -2.42598972115289E-03
1.61696424749412E-20 -6.27581526879765E-20 -1.15648231416895E-19
9.01801933366896E-20 -1.36768703339797E-19 6.29963155055550E-03
-5.78409081768792E-20 6.29963155055550E-03 -4.16376809750027E-20
6.29963155055550E-03 1.05775935358781E-19 -2.84182319673581E-19
-6.29963155055550E-03 1.12523981737719E-20 -1.89658782488572E-19
-1.52364445361889E-19 -6.29963155055550E-03 5.28858562100066E-20
-5.78409081768792E-20 1.12523981737719E-20 -6.29963155055550E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
9.50048215046091E-02 9.50048215046091E-02 9.50048215046091E-02
-1.96919843580269E-18 -1.96919843580269E-18 -9.50048215046091E-02
1.96919843580269E-18 -9.50048215046091E-02 1.96919843580269E-18
-9.50048215046092E-02 7.90888353596714E-21 -7.90888353596714E-21
-4.97871940515359E-02 -4.36555219554163E-19 4.36555219554163E-19
1.52473433271256E-18 -4.97871940515359E-02 1.52473433271256E-18
-5.44089556579199E-19 -5.44089556579199E-19 -4.97871940515359E-02
4.97871940515359E-02 4.97871940515359E-02 4.97871940515359E-02
1.83066589029919E-18 1.02077098028106E-18 4.78054622062879E-19
-6.46418605416915E-02 -6.46418605416915E-02 4.78054619908763E-19
-6.46418605416915E-02 1.02077098243518E-18 -6.46418605416915E-02
1.83066589245331E-18 -6.46418605416915E-02 -6.46418605416915E-02
1.83066589245331E-18 6.46418605416915E-02 6.46418605416915E-02
6.46418605416915E-02 1.02077098243518E-18 6.46418605416915E-02
6.46418605416915E-02 6.46418605416915E-02 4.78054619908763E-19
Total energy (etotal) [Ha]= -6.06131344406833E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.23485E-02
Relative =-3.68775E-04
--- Iteration: (4/4) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
solver: {iscf: 17, nstep: 500, nline: 4, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
TC-DFT STEP 1 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
ETOT 1 -60.609993697424 -6.061E+01 9.495E-08 9.078E-04 8.506E-04 5.612E-03
ETOT 2 -60.609983057835 1.064E-05 7.593E-09 1.193E-04 5.574E-04 5.508E-03
ETOT 3 -60.609973269865 9.788E-06 2.752E-09 1.447E-06 3.128E-04 5.440E-03
ETOT 4 -60.609969047142 4.223E-06 1.879E-09 2.186E-07 2.346E-05 5.445E-03
ETOT 5 -60.609966901595 2.146E-06 2.603E-10 5.760E-08 5.217E-06 5.443E-03
ETOT 6 -60.609965365867 1.536E-06 3.164E-10 2.180E-08 8.052E-07 5.443E-03
ETOT 7 -60.609964187341 1.179E-06 8.024E-11 8.488E-09 4.250E-07 5.443E-03
ETOT 8 -60.609962984940 1.202E-06 1.040E-10 1.618E-09 1.170E-07 5.443E-03
ETOT 9 -60.609962356019 6.289E-07 4.656E-11 1.935E-10 6.433E-08 5.443E-03
ETOT 10 -60.609962109432 2.466E-07 1.632E-11 1.858E-11 3.325E-08 5.443E-03
ETOT 11 -60.609962074894 3.454E-08 5.374E-12 8.399E-12 1.528E-08 5.443E-03
ETOT 12 -60.609962044225 3.067E-08 1.865E-12 3.017E-12 1.350E-08 5.443E-03
ETOT 13 -60.609962034800 9.425E-09 6.141E-13 1.756E-12 6.475E-09 5.443E-03
ETOT 14 -60.609962015841 1.896E-08 5.185E-13 2.420E-13 6.840E-09 5.443E-03
ETOT 15 -60.609962009940 5.901E-09 1.343E-13 4.548E-14 2.736E-09 5.443E-03
ETOT 16 -60.609962007119 2.821E-09 1.000E-13 5.156E-15 1.170E-09 5.443E-03
At SCF step 16, etot is converged :
for the second time, diff in etot= 2.821E-09 < toldfe= 1.000E-08
TC-DFT STEP 2 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
ETOT 17 -60.613660329240 -3.698E-03 3.491E-05 5.930E-07 2.607E-04 5.460E-03
ETOT 18 -60.613660385517 -5.628E-08 3.960E-05 2.397E-07 2.725E-06 5.461E-03
ETOT 19 -60.613660390050 -4.533E-09 3.246E-05 2.591E-08 1.086E-06 5.461E-03
ETOT 20 -60.613660390643 -5.935E-10 3.673E-05 1.167E-08 7.947E-08 5.461E-03
At SCF step 20, etot is converged :
for the second time, diff in etot= 5.935E-10 < toldfe= 1.000E-08
TC-DFT STEP 3 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
ETOT 21 -60.613629256557 3.113E-05 1.196E-09 5.308E-07 1.989E-05 5.478E-03
ETOT 22 -60.613629240336 1.622E-08 1.201E-10 7.459E-08 2.982E-06 5.476E-03
ETOT 23 -60.613629237202 3.135E-09 5.330E-11 7.031E-09 1.457E-06 5.478E-03
ETOT 24 -60.613629237150 5.191E-11 7.741E-12 3.349E-09 1.441E-06 5.479E-03
At SCF step 24, etot is converged :
for the second time, diff in etot= 5.191E-11 < toldfe= 1.000E-08
TC-DFT STEP 4 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
ETOT 25 -60.613663075032 -3.384E-05 2.994E-05 3.927E-09 1.785E-06 5.478E-03
ETOT 26 -60.613663075079 -4.673E-11 3.404E-05 2.612E-09 1.474E-07 5.478E-03
ETOT 27 -60.613663075084 -5.812E-12 2.758E-05 1.027E-09 3.117E-08 5.478E-03
At SCF step 27, etot is converged :
for the second time, diff in etot= 5.812E-12 < toldfe= 1.000E-08
TC-DFT STEP 5 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
ETOT 28 -60.613638565160 2.451E-05 3.402E-11 1.259E-08 6.264E-06 5.484E-03
ETOT 29 -60.613638564410 7.499E-10 4.311E-12 2.920E-09 4.122E-06 5.484E-03
ETOT 30 -60.613638564200 2.109E-10 4.526E-12 8.718E-10 2.521E-06 5.484E-03
At SCF step 30, etot is converged :
for the second time, diff in etot= 2.109E-10 < toldfe= 1.000E-08
TC-DFT STEP 6 - POSITRONIC GROUND-STATE CALCULATION IN PRESENCE OF ELECTRONS AND IONS
ETOT 31 -60.613661321678 -2.276E-05 3.139E-05 3.908E-10 5.855E-07 5.484E-03
ETOT 32 -60.613661321679 -1.407E-12 2.531E-05 2.452E-10 8.778E-09 5.484E-03
ETOT 33 -60.613661321680 -1.990E-13 2.883E-05 5.123E-11 4.614E-09 5.484E-03
At SCF step 33, etot is converged :
for the second time, diff in etot= 1.990E-13 < toldfe= 1.000E-08
TC-DFT STEP 7 - ELECTRONIC GROUND-STATE CALCULATION IN PRESENCE OF A POSITRON
ETOT 34 -60.613658962422 2.359E-06 1.330E-12 1.640E-09 1.318E-06 5.485E-03
ETOT 35 -60.613658962302 1.202E-10 9.146E-13 5.440E-10 2.274E-06 5.485E-03
ETOT 36 -60.613658962255 4.744E-11 8.555E-13 1.896E-10 1.445E-06 5.485E-03
At SCF step 36, etot is converged :
for the second time, diff in etot= 4.744E-11 < toldfe= 1.000E-08
At SCF step 36, the difference between
etotal from electronic calculation and etotal from positronic calculation
is converged : diff(etot_el-etot_pos)= 2.359E-06 < postoldfe= 1.000E-05
--- !ResultsGS
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 10.2612129, 10.2612129, ]
- [ 10.2612129, 0.0000000, 10.2612129, ]
- [ 10.2612129, 10.2612129, 0.0000000, ]
lattice_lengths: [ 14.51155, 14.51155, 14.51155, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.1608573E+03
convergence: {deltae: 4.744E-11, res2: 1.896E-10, residm: 8.555E-13, diffor: 1.445E-06, }
etotal : -6.06136590E+01
entropy : 0.00000000E+00
fermie : 1.93552694E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 1.9546E-03, 1.9546E-03, 1.9546E-03, Si]
- [ 1.9546E-03, 1.9546E-03, 4.9414E-01, Si]
- [ 1.9546E-03, 4.9414E-01, 1.9546E-03, Si]
- [ 4.9414E-01, 1.9546E-03, 1.9546E-03, Si]
- [ 3.8786E-02, 4.8707E-01, 4.8707E-01, Si]
- [ 4.8707E-01, 3.8786E-02, 4.8707E-01, Si]
- [ 4.8707E-01, 4.8707E-01, 3.8786E-02, Si]
- [ 4.8707E-01, 4.8707E-01, 4.8707E-01, Si]
- [ 1.2500E-01, 1.2500E-01, 1.2500E-01, Si]
- [ 1.1856E-01, 1.1856E-01, 6.3144E-01, Si]
- [ 1.1856E-01, 6.3144E-01, 1.1856E-01, Si]
- [ 6.3144E-01, 1.1856E-01, 1.1856E-01, Si]
- [ 1.1856E-01, 6.3144E-01, 6.3144E-01, Si]
- [ 6.3144E-01, 1.1856E-01, 6.3144E-01, Si]
- [ 6.3144E-01, 6.3144E-01, 1.1856E-01, Si]
cartesian_forces: # hartree/bohr
- [ -3.85969849E-03, -3.85969849E-03, -3.85969849E-03, ]
- [ 3.85969849E-03, 3.85969849E-03, -3.85969849E-03, ]
- [ 3.85969849E-03, -3.85969849E-03, 3.85969849E-03, ]
- [ -3.85969849E-03, 3.85969849E-03, 3.85969849E-03, ]
- [ -2.08613950E-03, 2.08613950E-03, 2.08613950E-03, ]
- [ 2.08613950E-03, -2.08613950E-03, 2.08613950E-03, ]
- [ 2.08613950E-03, 2.08613950E-03, -2.08613950E-03, ]
- [ -2.08613950E-03, -2.08613950E-03, -2.08613950E-03, ]
- [ -5.78241159E-20, -1.04463650E-19, 2.31296463E-19, ]
- [ -2.39680876E-19, 4.92170478E-20, 5.48505142E-03, ]
- [ 7.86170121E-19, 5.48505142E-03, -6.12697773E-19, ]
- [ 5.48505142E-03, -2.74807675E-19, 4.01640488E-19, ]
- [ -5.48505142E-03, -2.72232379E-19, 3.99065192E-19, ]
- [ 6.41768893E-19, -5.48505142E-03, -4.68296546E-19, ]
- [ -7.57417125E-19, 5.95129359E-19, -5.48505142E-03, ]
force_length_stats: {min: 2.60296632E-19, max: 6.68519388E-03, mean: 4.94028550E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90945 1.57614432
2 1.90945 1.57614432
3 1.90945 1.57614432
4 1.90945 1.57614432
5 1.90945 1.51805785
6 1.90945 1.51805785
7 1.90945 1.51805785
8 1.90945 1.51805785
9 1.90945 1.59699563
10 1.90945 1.56400875
11 1.90945 1.56400875
12 1.90945 1.56400875
13 1.90945 1.56400875
14 1.90945 1.56400875
15 1.90945 1.56400875
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -1.535393804053921
Compensation charge over fine fft grid = -1.535394230217655
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
-Note: these are the electronic Dij
Atom # 1
0.47274 73.83338 0.00004 0.00004 0.00004 -0.00042 -0.00042 -0.00042
73.83338 ********* 0.00729 0.00729 0.00729 -0.07100 -0.07100 -0.07100
0.00004 0.00729 0.13271 -0.00000 -0.00000 -1.07077 0.00004 0.00004
0.00004 0.00729 -0.00000 0.13271 -0.00000 0.00004 -1.07077 0.00004
0.00004 0.00729 -0.00000 -0.00000 0.13271 0.00004 0.00004 -1.07077
-0.00042 -0.07100 -1.07077 0.00004 0.00004 7.67383 -0.00042 -0.00042
-0.00042 -0.07100 0.00004 -1.07077 0.00004 -0.00042 7.67383 -0.00042
-0.00042 -0.07100 0.00004 0.00004 -1.07077 -0.00042 -0.00042 7.67383
Atom # 15
0.47275 73.84110 0.00000 0.00012 0.00000 0.00000 -0.00110 0.00000
73.84110 ********* 0.00000 0.01924 0.00000 0.00000 -0.18615 0.00000
0.00000 0.00000 0.13269 0.00000 0.00002 -1.07076 0.00000 -0.00020
0.00012 0.01924 0.00000 0.13268 0.00000 0.00000 -1.07065 0.00000
0.00000 0.00000 0.00002 0.00000 0.13269 -0.00020 0.00000 -1.07076
0.00000 0.00000 -1.07076 0.00000 -0.00020 7.67500 0.00000 0.00206
-0.00110 -0.18615 0.00000 -1.07065 0.00000 0.00000 7.67374 0.00000
0.00000 0.00000 -0.00020 0.00000 -1.07076 0.00206 0.00000 7.67500
Augmentation waves occupancies Rhoij:
-Note: these are the electronic Rhoij
Atom # 1
1.47171 0.00006 0.00663 0.00663 0.00663 -0.00005 -0.00005 -0.00005
0.00006 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000
0.00663 0.00001 1.16914 0.01906 0.01906 0.00840 0.00014 0.00014
0.00663 0.00001 0.01906 1.16914 0.01906 0.00014 0.00840 0.00014
0.00663 0.00001 0.01906 0.01906 1.16914 0.00014 0.00014 0.00840
-0.00005 0.00000 0.00840 0.00014 0.00014 0.00007 0.00000 0.00000
-0.00005 0.00000 0.00014 0.00840 0.00014 0.00000 0.00007 0.00000
-0.00005 0.00000 0.00014 0.00014 0.00840 0.00000 0.00000 0.00007
Atom # 15
1.47277 0.00008 0.00000 0.01632 0.00000 0.00000 -0.00031 0.00000
0.00008 0.00000 0.00000 0.00004 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.13599 0.00000 -0.07050 0.00802 0.00000 -0.00054
0.01632 0.00004 0.00000 1.19230 0.00000 0.00000 0.00873 0.00000
0.00000 0.00000 -0.07050 0.00000 1.13599 -0.00054 0.00000 0.00802
0.00000 0.00000 0.00802 0.00000 -0.00054 0.00007 0.00000 -0.00001
-0.00031 0.00000 0.00000 0.00873 0.00000 0.00000 0.00008 0.00000
0.00000 0.00000 -0.00054 0.00000 0.00802 -0.00001 0.00000 0.00007
--------------------------------------------------------------------------------
Results for electron-positron annihilation:
2 computations of positron lifetime have been performed (with different enhancement factors).
########## Lifetime computation 1
# Zero-positron density limit of Arponen and Pajanne provided by Boronski & Nieminen
Ref.: Boronski and R.M. Nieminen, Phys. Rev. B 34, 3820 (1986)
# Enhancement factor of Boronski & Nieminen
Ref.: Boronski and R.M. Nieminen, Phys. Rev. B 34, 3820 (1986)
Positron lifetime (ps) = 3.46406953E+02
Positron lifetime with IPM for core elec. (ps) = 3.48260405E+02
Annihilation rate (ns-1) = 2.88677808E+00
Annihilation rate with IPM for core elec. (ns-1) = 2.87141457E+00
Annihilation rate core/valence decomposition:
Core contribution to ann.rate (ns-1) = 5.82121869E-02
Valence contribution to ann.rate (ns-1) = 2.82856589E+00
Core contribution to ann.rate with IPM (ns-1) = 4.05791333E-02
Valence contribution to ann.rate with IPM (ns-1) = 2.83083544E+00
Annihilation rate PAW decomposition:
Plane-wave contribution to ann.rate (ns-1) = 2.86047060E+00
Plane-wave valence contribution to ann.rate (ns-1) = 2.83014689E+00
On-site core contribution to ann.rate (ns-1) = 2.78884750E-02
On-site valence contribution to ann.rate (ns-1) = -1.58099795E-03
Plane-wave contribution to ann.rate with IPM (ns-1) = 2.84733253E+00
Plane-wave core contrb. to ann.rate with IPM (ns-1) = 1.39680279E-02
########## Lifetime computation 2
# Zero-positron density limit of Arponen and Pajanne provided by Boronski & Nieminen
Ref.: Boronski and R.M. Nieminen, Phys. Rev. B 34, 3820 (1986)
# Enhancement factor of Boronski & Nieminen IN THE RPA LIMIT
Ref.: Boronski and R.M. Nieminen, Phys. Rev. B 34, 3820 (1986)
Positron lifetime (ps) = 2.82878394E+02
Positron lifetime with IPM for core elec. (ps) = 2.84112476E+02
Annihilation rate (ns-1) = 3.53508795E+00
Annihilation rate with IPM for core elec. (ns-1) = 3.51973279E+00
Annihilation rate core/valence decomposition:
Core contribution to ann.rate (ns-1) = 5.81565394E-02
Valence contribution to ann.rate (ns-1) = 3.47693141E+00
Core contribution to ann.rate with IPM (ns-1) = 4.05791333E-02
Valence contribution to ann.rate with IPM (ns-1) = 3.47915366E+00
Annihilation rate PAW decomposition:
Plane-wave contribution to ann.rate (ns-1) = 3.50878171E+00
Plane-wave valence contribution to ann.rate (ns-1) = 3.47851239E+00
On-site core contribution to ann.rate (ns-1) = 2.78872178E-02
On-site valence contribution to ann.rate (ns-1) = -1.58098512E-03
Plane-wave contribution to ann.rate with IPM (ns-1) = 3.49564756E+00
Plane-wave core contrb. to ann.rate with IPM (ns-1) = 1.39680279E-02
(*) IPM=Independent particle Model
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
4.01129585378878E-02 4.01129585378878E-02 4.01129585378879E-02
5.09049349224663E+00 5.09049349224663E+00 4.01129585378879E-02
5.09049349224663E+00 4.01129585378878E-02 5.09049349224663E+00
4.01129585378878E-02 5.09049349224663E+00 5.09049349224663E+00
9.99588501530629E+00 5.39593433704727E+00 5.39593433704727E+00
5.39593433704727E+00 9.99588501530629E+00 5.39593433704727E+00
5.39593433704727E+00 5.39593433704727E+00 9.99588501530629E+00
9.99588501530629E+00 9.99588501530629E+00 9.99588501530629E+00
2.56530322539226E+00 2.56530322539226E+00 2.56530322539226E+00
7.69590967617678E+00 7.69590967617678E+00 2.43317574690428E+00
7.69590967617678E+00 2.43317574690428E+00 7.69590967617678E+00
2.43317574690428E+00 7.69590967617678E+00 7.69590967617678E+00
1.29586436054493E+01 7.69590967617678E+00 7.69590967617678E+00
7.69590967617678E+00 1.29586436054493E+01 7.69590967617678E+00
7.69590967617678E+00 7.69590967617678E+00 1.29586436054493E+01
Reduced coordinates (xred)
1.95459147581638E-03 1.95459147581639E-03 1.95459147581638E-03
1.95459147581638E-03 1.95459147581638E-03 4.94136225572550E-01
1.95459147581638E-03 4.94136225572550E-01 1.95459147581637E-03
4.94136225572550E-01 1.95459147581639E-03 1.95459147581637E-03
3.87860414954717E-02 4.87071319501509E-01 4.87071319501509E-01
4.87071319501509E-01 3.87860414954717E-02 4.87071319501509E-01
4.87071319501509E-01 4.87071319501509E-01 3.87860414954717E-02
4.87071319501509E-01 4.87071319501509E-01 4.87071319501509E-01
1.25000000000000E-01 1.25000000000000E-01 1.25000000000000E-01
1.18561800161666E-01 1.18561800161666E-01 6.31438199838333E-01
1.18561800161666E-01 6.31438199838333E-01 1.18561800161666E-01
6.31438199838333E-01 1.18561800161666E-01 1.18561800161666E-01
1.18561800161666E-01 6.31438199838333E-01 6.31438199838334E-01
6.31438199838334E-01 1.18561800161666E-01 6.31438199838334E-01
6.31438199838334E-01 6.31438199838334E-01 1.18561800161666E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.48505E-03 3.02400E-03 (free atoms)
-3.85969848645565E-03 -3.85969848645565E-03 -3.85969848645565E-03
3.85969848645565E-03 3.85969848645565E-03 -3.85969848645565E-03
3.85969848645565E-03 -3.85969848645565E-03 3.85969848645565E-03
-3.85969848645565E-03 3.85969848645565E-03 3.85969848645565E-03
-2.08613949993752E-03 2.08613949993752E-03 2.08613949993752E-03
2.08613949993752E-03 -2.08613949993752E-03 2.08613949993752E-03
2.08613949993752E-03 2.08613949993752E-03 -2.08613949993752E-03
-2.08613949993752E-03 -2.08613949993752E-03 -2.08613949993752E-03
-5.78241158658936E-20 -1.04463649798217E-19 2.31296463463574E-19
-2.39680876279711E-19 4.92170477950684E-20 5.48505141528437E-03
7.86170120830438E-19 5.48505141528437E-03 -6.12697773232757E-19
5.48505141528437E-03 -2.74807674641055E-19 4.01640488306413E-19
-5.48505141528437E-03 -2.72232378801769E-19 3.99065192467126E-19
6.41768893118958E-19 -5.48505141528437E-03 -4.68296545521278E-19
-7.57417124850745E-19 5.95129359186635E-19 -5.48505141528437E-03
Gradient of E wrt nuclear positions in reduced coordinates (gred)
7.92103758107704E-02 7.92103758107704E-02 7.92103758107704E-02
-1.54737599427651E-18 -1.54737599427651E-18 -7.92103758107704E-02
-7.35280746189744E-18 -7.92103758107704E-02 -2.90271573381046E-18
-7.92103758107704E-02 -5.39151790963072E-18 9.41426181543739E-19
-4.28126431024633E-02 -2.96455717455737E-18 -1.48553455352960E-18
-2.96455717455737E-18 -4.28126431024633E-02 1.48553455352960E-18
-4.95498150548322E-18 -1.48553455352960E-18 -4.28126431024633E-02
4.28126431024633E-02 4.28126431024633E-02 4.28126431024633E-02
-1.30145850392527E-18 -1.78003669123479E-18 1.66526931479939E-18
-5.62832803482855E-02 -5.62832803482855E-02 1.95438989412885E-18
-5.62832803482855E-02 -1.78003669123479E-18 -5.62832803482855E-02
-1.30145850392527E-18 -5.62832803482855E-02 -5.62832803482855E-02
-1.30145850392527E-18 5.62832803482855E-02 5.62832803482855E-02
5.62832803482855E-02 -1.78003669123479E-18 5.62832803482855E-02
5.62832803482855E-02 5.62832803482855E-02 1.66526931479938E-18
Total energy (etotal) [Ha]= -6.06136589622545E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.24522E-04
Relative =-8.65356E-06
fconv : WARNING -
ntime= 4 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 5.4851E-03 > tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.368E-14; max= 85.553E-14
reduced coordinates (array xred) for 15 atoms
0.001954591476 0.001954591476 0.001954591476
0.001954591476 0.001954591476 0.494136225573
0.001954591476 0.494136225573 0.001954591476
0.494136225573 0.001954591476 0.001954591476
0.038786041495 0.487071319502 0.487071319502
0.487071319502 0.038786041495 0.487071319502
0.487071319502 0.487071319502 0.038786041495
0.487071319502 0.487071319502 0.487071319502
0.125000000000 0.125000000000 0.125000000000
0.118561800162 0.118561800162 0.631438199838
0.118561800162 0.631438199838 0.118561800162
0.631438199838 0.118561800162 0.118561800162
0.118561800162 0.631438199838 0.631438199838
0.631438199838 0.118561800162 0.631438199838
0.631438199838 0.631438199838 0.118561800162
rms dE/dt= 4.3883E-02; max dE/dt= 7.9210E-02; dE/dt below (all hartree)
1 0.079210375811 0.079210375811 0.079210375811
2 -0.000000000000 -0.000000000000 -0.079210375811
3 -0.000000000000 -0.079210375811 -0.000000000000
4 -0.079210375811 0.000000000000 0.000000000000
5 -0.042812643102 0.000000000000 0.000000000000
6 0.000000000000 -0.042812643102 -0.000000000000
7 -0.000000000000 0.000000000000 -0.042812643102
8 0.042812643102 0.042812643102 0.042812643102
9 0.000000000000 0.000000000000 0.000000000000
10 -0.056283280348 -0.056283280348 0.000000000000
11 -0.056283280348 0.000000000000 -0.056283280348
12 -0.000000000000 -0.056283280348 -0.056283280348
13 0.000000000000 0.056283280348 0.056283280348
14 0.056283280348 0.000000000000 0.056283280348
15 0.056283280348 0.056283280348 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.02122686342737 0.02122686342737 0.02122686342737
2 2.69377313657263 2.69377313657263 0.02122686342737
3 2.69377313657263 0.02122686342737 2.69377313657263
4 0.02122686342737 2.69377313657263 2.69377313657263
5 5.28959452978639 2.85540547021361 2.85540547021361
6 2.85540547021361 5.28959452978639 2.85540547021361
7 2.85540547021361 2.85540547021361 5.28959452978639
8 5.28959452978639 5.28959452978639 5.28959452978639
9 1.35750000000000 1.35750000000000 1.35750000000000
10 4.07250000000000 4.07250000000000 1.28758114975570
11 4.07250000000000 1.28758114975569 4.07250000000000
12 1.28758114975569 4.07250000000000 4.07250000000000
13 6.85741885024430 4.07250000000000 4.07250000000000
14 4.07250000000000 6.85741885024430 4.07250000000000
15 4.07250000000000 4.07250000000000 6.85741885024430
cartesian forces (hartree/bohr) at end:
1 -0.00385969848646 -0.00385969848646 -0.00385969848646
2 0.00385969848646 0.00385969848646 -0.00385969848646
3 0.00385969848646 -0.00385969848646 0.00385969848646
4 -0.00385969848646 0.00385969848646 0.00385969848646
5 -0.00208613949994 0.00208613949994 0.00208613949994
6 0.00208613949994 -0.00208613949994 0.00208613949994
7 0.00208613949994 0.00208613949994 -0.00208613949994
8 -0.00208613949994 -0.00208613949994 -0.00208613949994
9 -0.00000000000000 -0.00000000000000 0.00000000000000
10 -0.00000000000000 0.00000000000000 0.00548505141528
11 0.00000000000000 0.00548505141528 -0.00000000000000
12 0.00548505141528 -0.00000000000000 0.00000000000000
13 -0.00548505141528 -0.00000000000000 0.00000000000000
14 0.00000000000000 -0.00548505141528 -0.00000000000000
15 -0.00000000000000 0.00000000000000 -0.00548505141528
frms,max,avg= 3.0239993E-03 5.4850514E-03 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.19847365947346 -0.19847365947346 -0.19847365947346
2 0.19847365947346 0.19847365947346 -0.19847365947346
3 0.19847365947346 -0.19847365947346 0.19847365947346
4 -0.19847365947346 0.19847365947346 0.19847365947346
5 -0.10727359719358 0.10727359719358 0.10727359719358
6 0.10727359719358 -0.10727359719358 0.10727359719358
7 0.10727359719358 0.10727359719358 -0.10727359719358
8 -0.10727359719358 -0.10727359719358 -0.10727359719358
9 -0.00000000000000 -0.00000000000000 0.00000000000000
10 -0.00000000000000 0.00000000000000 0.28205266048935
11 0.00000000000000 0.28205266048935 -0.00000000000000
12 0.28205266048935 -0.00000000000000 0.00000000000000
13 -0.28205266048935 -0.00000000000000 0.00000000000000
14 0.00000000000000 -0.28205266048935 -0.00000000000000
15 -0.00000000000000 0.00000000000000 -0.28205266048935
frms,max,avg= 1.5550028E-01 2.8205266E-01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.261212901569 10.261212901569 10.261212901569 bohr
= 5.430000000000 5.430000000000 5.430000000000 angstroms
Fermi (or HOMO) energy (hartree) = 0.19355 Average Vxc (hartree)= -0.34822
Eigenvalues (hartree) for nkpt= 3 k points:
kpt# 1, nband= 36, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.26395 -0.18263 -0.18263 -0.18263 -0.16672 -0.11734 -0.11734 -0.11269
-0.11269 -0.11269 -0.10134 -0.06825 -0.06825 -0.06825 0.05258 0.06972
0.06972 0.06972 0.07682 0.07682 0.07682 0.11776 0.11776 0.13241
0.13241 0.13241 0.14893 0.14893 0.14893 0.19355 0.20126 0.20126
0.20126 0.21031 0.21031 0.22811
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.23975071184637E+01
hartree : 5.69810300445994E+00
xc : -3.56597897467112E+01
Ewald energy : -5.92941196533830E+01
psp_core : 1.63269192139636E+00
local_psp : -2.25173639840613E+01
spherical_terms : 2.76487947929680E+01
electronic : -6.00941765468675E+01
positronic : -8.59002590650130E-01
electron_positron_interaction: 3.39513342541479E-01
total_energy : -6.06136657949761E+01
total_energy_eV : -1.64938172710885E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, itime: 4, icycle: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -7.02159785848472E-01
Ewald energy : -5.92941196533830E+01
psp_core : 1.63269192139636E+00
xc_dc : -1.56070273074519E+01
spherical_terms : 1.44587063985857E+01
electron_positron_dc: -5.82261287444639E-01
electronic : -6.00941697141459E+01
positronic : -8.59002590650130E-01
electron_positron_interaction: 3.39513342541479E-01
total_energy_dc : -6.06136589622545E+01
total_energy_dc_eV : -1.64938154118104E+03
...
rms coord change= 1.2384E-02 atom, delta coord (reduced):
1 0.001954591476 0.001954591476 0.001954591476
2 0.001954591476 0.001954591476 -0.005863774427
3 0.001954591476 -0.005863774427 0.001954591476
4 -0.005863774427 0.001954591476 0.001954591476
5 0.038786041495 -0.012928680498 -0.012928680498
6 -0.012928680498 0.038786041495 -0.012928680498
7 -0.012928680498 -0.012928680498 0.038786041495
8 -0.012928680498 -0.012928680498 -0.012928680498
9 0.000000000000 0.000000000000 0.000000000000
10 -0.006438199838 -0.006438199838 0.006438199838
11 -0.006438199838 0.006438199838 -0.006438199838
12 0.006438199838 -0.006438199838 -0.006438199838
13 -0.006438199838 0.006438199838 0.006438199838
14 0.006438199838 -0.006438199838 0.006438199838
15 0.006438199838 0.006438199838 -0.006438199838
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0261212902E+01 1.0261212902E+01 1.0261212902E+01 Bohr
amu 2.80855000E+01
chkprim 0
ecut 8.00000000E+00 Hartree
etotal -6.0613658962E+01
fcart -3.8596984865E-03 -3.8596984865E-03 -3.8596984865E-03
3.8596984865E-03 3.8596984865E-03 -3.8596984865E-03
3.8596984865E-03 -3.8596984865E-03 3.8596984865E-03
-3.8596984865E-03 3.8596984865E-03 3.8596984865E-03
-2.0861394999E-03 2.0861394999E-03 2.0861394999E-03
2.0861394999E-03 -2.0861394999E-03 2.0861394999E-03
2.0861394999E-03 2.0861394999E-03 -2.0861394999E-03
-2.0861394999E-03 -2.0861394999E-03 -2.0861394999E-03
-5.7824115866E-20 -1.0446364980E-19 2.3129646346E-19
-2.3968087628E-19 4.9217047795E-20 5.4850514153E-03
7.8617012083E-19 5.4850514153E-03 -6.1269777323E-19
5.4850514153E-03 -2.7480767464E-19 4.0164048831E-19
-5.4850514153E-03 -2.7223237880E-19 3.9906519247E-19
6.4176889312E-19 -5.4850514153E-03 -4.6829654552E-19
-7.5741712485E-19 5.9512935919E-19 -5.4850514153E-03
- fftalg 512
ionmov 2
istwfk 2 3 7
ixc -1012
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 2.90230929E+01
P mkmem 3
natom 15
nband 36
ngfft 40 40 40
ngfftdg 54 54 54
nkpt 3
nstep 500
nsym 24
ntime 4
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
optforces 1
optstress 0
pawecutdg 1.50000000E+01 Hartree
positron -10
posnstep 20
postoldfe 1.00000000E-05 Hartree
prtden 0
prteig 0
prtwf 0
rprim 0.0000000000E+00 1.0000000000E+00 1.0000000000E+00
1.0000000000E+00 0.0000000000E+00 1.0000000000E+00
1.0000000000E+00 1.0000000000E+00 0.0000000000E+00
spgroup 216
strten 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
symrel 1 0 0 0 1 0 0 0 1 0 -1 1 0 -1 0 1 -1 0
-1 0 0 -1 0 1 -1 1 0 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0
1 0 0 0 0 1 0 1 0 0 1 -1 0 0 -1 1 0 -1
-1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1
1 0 -1 0 0 -1 0 1 -1 0 1 0 0 0 1 1 0 0
1 0 -1 0 1 -1 0 0 -1 0 -1 0 0 -1 1 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 1 0 1 0 0 0 0 1
0 0 -1 0 1 -1 1 0 -1 1 -1 0 0 -1 1 0 -1 0
0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1
0 0 1 0 1 0 1 0 0 1 -1 0 0 -1 0 0 -1 1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000
0.5000000 0.0000000 -0.0000000 -0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 -0.0000000 0.0000000 0.5000000 -0.0000000
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.5000000
0.5000000 0.0000000 -0.0000000 0.0000000 0.5000000 -0.0000000
-0.0000000 0.0000000 0.5000000 0.0000000 0.0000000 0.0000000
-0.0000000 0.0000000 0.5000000 0.0000000 0.5000000 -0.0000000
0.5000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
-0.0000000 0.0000000 0.5000000 0.0000000 0.5000000 -0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.0000000 -0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 -0.0000000
-0.0000000 0.0000000 0.5000000 0.5000000 0.0000000 -0.0000000
toldfe 1.00000000E-08 Hartree
typat 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
useylm 1
wtk 0.12500 0.50000 0.37500
xangst 2.1226863427E-02 2.1226863427E-02 2.1226863427E-02
2.6937731366E+00 2.6937731366E+00 2.1226863427E-02
2.6937731366E+00 2.1226863427E-02 2.6937731366E+00
2.1226863427E-02 2.6937731366E+00 2.6937731366E+00
5.2895945298E+00 2.8554054702E+00 2.8554054702E+00
2.8554054702E+00 5.2895945298E+00 2.8554054702E+00
2.8554054702E+00 2.8554054702E+00 5.2895945298E+00
5.2895945298E+00 5.2895945298E+00 5.2895945298E+00
1.3575000000E+00 1.3575000000E+00 1.3575000000E+00
4.0725000000E+00 4.0725000000E+00 1.2875811498E+00
4.0725000000E+00 1.2875811498E+00 4.0725000000E+00
1.2875811498E+00 4.0725000000E+00 4.0725000000E+00
6.8574188502E+00 4.0725000000E+00 4.0725000000E+00
4.0725000000E+00 6.8574188502E+00 4.0725000000E+00
4.0725000000E+00 4.0725000000E+00 6.8574188502E+00
xcart 4.0112958538E-02 4.0112958538E-02 4.0112958538E-02
5.0904934922E+00 5.0904934922E+00 4.0112958538E-02
5.0904934922E+00 4.0112958538E-02 5.0904934922E+00
4.0112958538E-02 5.0904934922E+00 5.0904934922E+00
9.9958850153E+00 5.3959343370E+00 5.3959343370E+00
5.3959343370E+00 9.9958850153E+00 5.3959343370E+00
5.3959343370E+00 5.3959343370E+00 9.9958850153E+00
9.9958850153E+00 9.9958850153E+00 9.9958850153E+00
2.5653032254E+00 2.5653032254E+00 2.5653032254E+00
7.6959096762E+00 7.6959096762E+00 2.4331757469E+00
7.6959096762E+00 2.4331757469E+00 7.6959096762E+00
2.4331757469E+00 7.6959096762E+00 7.6959096762E+00
1.2958643605E+01 7.6959096762E+00 7.6959096762E+00
7.6959096762E+00 1.2958643605E+01 7.6959096762E+00
7.6959096762E+00 7.6959096762E+00 1.2958643605E+01
xred 1.9545914758E-03 1.9545914758E-03 1.9545914758E-03
1.9545914758E-03 1.9545914758E-03 4.9413622557E-01
1.9545914758E-03 4.9413622557E-01 1.9545914758E-03
4.9413622557E-01 1.9545914758E-03 1.9545914758E-03
3.8786041495E-02 4.8707131950E-01 4.8707131950E-01
4.8707131950E-01 3.8786041495E-02 4.8707131950E-01
4.8707131950E-01 4.8707131950E-01 3.8786041495E-02
4.8707131950E-01 4.8707131950E-01 4.8707131950E-01
1.2500000000E-01 1.2500000000E-01 1.2500000000E-01
1.1856180016E-01 1.1856180016E-01 6.3143819984E-01
1.1856180016E-01 6.3143819984E-01 1.1856180016E-01
6.3143819984E-01 1.1856180016E-01 1.1856180016E-01
1.1856180016E-01 6.3143819984E-01 6.3143819984E-01
6.3143819984E-01 1.1856180016E-01 6.3143819984E-01
6.3143819984E-01 6.3143819984E-01 1.1856180016E-01
znucl 14.00000
================================================================================
- 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] Two-component density functional theory within the projector augmented-wave approach:
- Accurate and self-consistent computations of positron lifetimes and momentum distributions
- J. Wiktor, G. Jomard and M. Torrent, Phys. Rev. B 92, 125113 (2015).
- Comment: to be cited in case the computation of electron-positron annihilation properties within the 2-component DFT, i.e. positron/=0.
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#wiktor2015
-
- [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] 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
-
- [5] 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
-
- [6] 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= 187.6 wall= 189.4
================================================================================
Calculation completed.
.Delivered 517 WARNINGs and 44 COMMENTs to log file.
+Overall time at end (sec) : cpu= 187.6 wall= 189.4
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