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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 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t77/t77.abi
- output file -> t77.abo
- root for input files -> t77i
- root for output files -> t77o
DATASET 1 : space group I4_1/a m d (#141); Bravais tI (body-center tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 2 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 27 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 15 mffmem = 1 mkmem = 8
mpw = 661 nfft = 19683 nkpt = 8
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 15.033 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.212 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
DATASET 2 : space group I4_1/a m d (#141); Bravais tI (body-center tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 2 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 27 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 15 mffmem = 1 mkmem = 8
mpw = 661 nfft = 19683 nkpt = 8
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 15.033 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.212 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
amu 1.18710000E+02
dilatmx 1.10000000E+00
ecut 9.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 512
ionmov 2
ixc 11
jdtset 1 2
kpt -6.25000000E-02 -6.25000000E-02 -1.04166667E-01
-6.25000000E-02 -6.25000000E-02 -4.37500000E-01
-2.08333333E-02 -3.54166667E-01 -1.45833333E-01
-1.87500000E-01 -1.87500000E-01 -3.12500000E-01
-2.08333333E-02 -3.54166667E-01 1.87500000E-01
-1.45833333E-01 -4.79166667E-01 3.12500000E-01
-1.04166667E-01 2.29166667E-01 -3.95833333E-01
-2.70833333E-01 3.95833333E-01 4.37500000E-01
kptrlatt 0 3 3 -3 0 -3 -4 -4 0
kptrlen 2.41884945E+01
P mkmem 8
natom 2
nband 15
ndtset 2
ngfft 27 27 27
ngfftdg 30 30 30
nkpt 8
nstep 6
nsym 16
ntime 5
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 0.000000
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
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
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
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
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
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
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
occopt 7
optcell 2
pawecutdg 1.20000000E+01 Hartree
prtden 0
prteig 0
prtwf 0
rprim -5.6124866147E+00 5.6124866147E+00 3.0235618126E+00
5.6124866147E+00 -5.6124866147E+00 3.0235618126E+00
5.6124866147E+00 5.6124866147E+00 -3.0235618126E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 141
symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 -1 -1 -1
0 0 -1 1 1 1 0 -1 0 1 1 1 0 0 -1 -1 0 0
0 0 1 -1 -1 -1 1 0 0 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 0 -1 0 -1 0 0 1 1 1
0 -1 0 -1 0 0 0 0 -1 0 0 1 -1 -1 -1 0 1 0
-1 0 0 0 -1 0 1 1 1 -1 -1 -1 0 0 1 1 0 0
0 0 -1 1 1 1 -1 0 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 0 0 1 1 0 0 0 1 0 -1 -1 -1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
-0.2500000 0.2500000 0.5000000 -0.2500000 0.2500000 0.5000000
-0.2500000 0.2500000 0.5000000 -0.2500000 0.2500000 0.5000000
-0.2500000 0.2500000 0.5000000 -0.2500000 0.2500000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
-0.2500000 0.2500000 0.5000000 -0.2500000 0.2500000 0.5000000
tolmxf 2.00000000E-07
tolvrs 1.00000000E-12
tsmear 1.00000000E-03 Hartree
typat 1 1
useylm 1
wtk 0.11111 0.05556 0.22222 0.05556 0.11111 0.11111
0.22222 0.11111
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.0133769277E-17 2.9700000000E+00 8.0000000000E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3253361660E-16 5.6124866147E+00 1.5117809063E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
7.5000000000E-01 2.5000000000E-01 5.0000000000E-01
znucl 50.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 8, mband: 15, nsppol: 1, nspinor: 1, nspden: 1, mpw: 661, }
cutoff_energies: {ecut: 9.0, pawecutdg: 12.0, }
electrons: {nelect: 2.80000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 2, optcell: 2, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -5.6124866 5.6124866 3.0235618 G(1)= 0.0000000 0.0890871 0.1653679
R(2)= 5.6124866 -5.6124866 3.0235618 G(2)= 0.0890871 0.0000000 0.1653679
R(3)= 5.6124866 5.6124866 -3.0235618 G(3)= 0.0890871 0.0890871 0.0000000
Unit cell volume ucvol= 3.8096886E+02 bohr^3
Angles (23,13,12)= 9.72801743E+01 9.72801743E+01 1.38293029E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 10.890 => boxcut(ratio)= 2.06357
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 14.520 => boxcut(ratio)= 2.05951
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/50sn.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/50sn.paw
- Paw atomic data for element Sn - Generated by AtomPAW + AtomPAW2Abinit v3.2.0
- 50.00000 14.00000 20081122 znucl, zion, pspdat
7 11 2 0 1505 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.40000000
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1505 , AA= 0.13097E-03 BB= 0.65484E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1521 , AA= 0.13097E-03 BB= 0.65484E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1597 , AA= 0.13097E-03 BB= 0.65484E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1718 , AA= 0.13097E-03 BB= 0.65484E-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 = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
2.11742944E+03 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 654.556 654.528
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: (1/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 17, nstep: 6, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -138.78803448436 -1.388E+02 9.403E-02 1.873E+00
ETOT 2 -138.81555358163 -2.752E-02 1.735E-03 7.739E-02
ETOT 3 -138.81524627391 3.073E-04 8.074E-04 7.631E-03
ETOT 4 -138.81522877830 1.750E-05 7.251E-05 9.126E-05
ETOT 5 -138.81522919364 -4.153E-07 1.969E-05 1.807E-06
ETOT 6 -138.81522915793 3.571E-08 8.376E-06 1.388E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.73028087E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.73028087E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.14589358E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
density residual= 1.388E-07 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -5.6124866, 5.6124866, 3.0235618, ]
- [ 5.6124866, -5.6124866, 3.0235618, ]
- [ 5.6124866, 5.6124866, -3.0235618, ]
lattice_lengths: [ 8.49364, 8.49364, 8.49364, ]
lattice_angles: [ 97.280, 97.280, 138.293, ] # degrees, (23, 13, 12)
lattice_volume: 3.8096886E+02
convergence: {deltae: 3.571E-08, res2: 1.388E-07, residm: 8.376E-06, diffor: null, }
etotal : -1.38815229E+02
entropy : 0.00000000E+00
fermie : 2.16458586E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.73028087E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.73028087E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.14589358E-04, ]
pressure_GPa: -9.4211E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Sn]
- [ 7.5000E-01, 2.5000E-01, 5.0000E-01, Sn]
cartesian_forces: # hartree/bohr
- [ 6.40858775E-28, 1.21657049E-27, 1.06866486E-27, ]
- [ -6.40858775E-28, -1.21657049E-27, -1.06866486E-27, ]
force_length_stats: {min: 1.74149025E-27, max: 1.74149025E-27, mean: 1.74149025E-27, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.40000 11.63068250
2 2.40000 11.62836149
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 10.997766629259473
Compensation charge over fine fft grid = 10.997647837677901
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.29966 0.63865 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00000 ...
0.63865 1.36228 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00000 ...
0.00000 0.00000 0.15882 0.00000 0.00000 0.21269 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.15877 0.00000 0.00000 0.21262 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.15882 0.00000 0.00000 0.21269 0.00000 0.00000 0.00000 0.00002 ...
0.00000 0.00000 0.21269 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.21262 0.00000 0.00000 0.28426 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.21269 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.02147 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -1.02098 0.00000 0.00000 ...
-0.00012 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.02082 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -1.02098 ...
... only 12 components have been written...
Atom # 2
0.29966 0.63865 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00000 ...
0.63865 1.36228 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00000 ...
0.00000 0.00000 0.15882 0.00000 0.00000 0.21269 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.15877 0.00000 0.00000 0.21262 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.15882 0.00000 0.00000 0.21269 0.00000 0.00000 0.00000 -0.00002 ...
0.00000 0.00000 0.21269 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.21262 0.00000 0.00000 0.28426 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.21269 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 -0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.02147 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -1.02098 0.00000 0.00000 ...
-0.00012 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.02082 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -1.02098 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.38535 0.05015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00736 0.00000 ...
0.05015 0.08660 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00394 0.00000 ...
0.00000 0.00000 0.55409 0.00000 0.00000 -0.02304 0.00000 0.00000 0.00000 -0.01277 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.60131 0.00000 0.00000 0.01712 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.55409 0.00000 0.00000 -0.02304 0.00000 0.00000 0.00000 0.01277 ...
0.00000 0.00000 -0.02304 0.00000 0.00000 0.14394 0.00000 0.00000 0.00000 0.00781 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01712 0.00000 0.00000 0.11206 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02304 0.00000 0.00000 0.14394 0.00000 0.00000 0.00000 -0.00781 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08676 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01277 0.00000 0.00000 0.00781 0.00000 0.00000 0.00000 2.08602 0.00000 0.00000 ...
0.00736 -0.00394 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08523 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.01277 0.00000 0.00000 -0.00781 0.00000 0.00000 0.00000 2.08602 ...
... only 12 components have been written...
Atom # 2
1.38535 0.05015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00736 0.00000 ...
0.05015 0.08660 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00394 0.00000 ...
0.00000 0.00000 0.55409 0.00000 0.00000 -0.02304 0.00000 0.00000 0.00000 0.01277 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.60131 0.00000 0.00000 0.01712 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.55409 0.00000 0.00000 -0.02304 0.00000 0.00000 0.00000 -0.01277 ...
0.00000 0.00000 -0.02304 0.00000 0.00000 0.14394 0.00000 0.00000 0.00000 -0.00781 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01712 0.00000 0.00000 0.11206 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02304 0.00000 0.00000 0.14394 0.00000 0.00000 0.00000 0.00781 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08676 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.01277 0.00000 0.00000 -0.00781 0.00000 0.00000 0.00000 2.08602 0.00000 0.00000 ...
0.00736 -0.00394 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08523 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01277 0.00000 0.00000 0.00781 0.00000 0.00000 0.00000 2.08602 ...
... only 12 components have been written...
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.32533616599686E-16 5.61248661467036E+00 1.51178090630852E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.50000000000000E-01 2.50000000000000E-01 5.00000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.21657E-27 1.00545E-27 (free atoms)
6.40858775137846E-28 1.21657048540534E-27 1.06866486218403E-27
-6.40858775137846E-28 -1.21657048540534E-27 -1.06866486218403E-27
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-6.46234853557053E-27 -2.27978197483915E-43 -7.19362259471041E-27
6.46234853557053E-27 2.27978197483915E-43 7.19362259471041E-27
Scale of Primitive Cell (acell) [bohr]
1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
-5.61248661467036E+00 5.61248661467036E+00 3.02356181261703E+00
5.61248661467036E+00 -5.61248661467036E+00 3.02356181261703E+00
5.61248661467036E+00 5.61248661467036E+00 -3.02356181261703E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.80968860953463E+02
Angles (23,13,12)= [degrees]
9.72801742588706E+01 9.72801742588706E+01 1.38293028761536E+02
Lengths [Bohr]
8.49364103517590E+00 8.49364103517590E+00 8.49364103517590E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
3.73028087411013E-04 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 3.73028087411013E-04 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 2.14589358055422E-04
Total energy (etotal) [Ha]= -1.38815229157933E+02
--- Iteration: (2/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 17, nstep: 6, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -138.82630903821 -1.388E+02 3.292E-04 4.743E-01
ETOT 2 -138.81881806016 7.491E-03 2.708E-06 3.643E-02
ETOT 3 -138.81803398226 7.841E-04 3.268E-06 5.235E-03
ETOT 4 -138.81789656003 1.374E-04 3.218E-06 2.406E-04
ETOT 5 -138.81789281422 3.746E-06 1.734E-07 2.402E-05
ETOT 6 -138.81789299025 -1.760E-07 8.021E-08 5.901E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.92879716E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.92879716E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.23808344E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
density residual= 5.901E-07 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -5.5496782, 5.5496782, 3.0040971, ]
- [ 5.5496782, -5.5496782, 3.0040971, ]
- [ 5.5496782, 5.5496782, -3.0040971, ]
lattice_lengths: [ 8.40372, 8.40372, 8.40372, ]
lattice_angles: [ 97.342, 97.342, 138.110, ] # degrees, (23, 13, 12)
lattice_volume: 3.7009188E+02
convergence: {deltae: -1.760E-07, res2: 5.901E-07, residm: 8.021E-08, diffor: null, }
etotal : -1.38817893E+02
entropy : 0.00000000E+00
fermie : 2.25515454E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.92879716E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.92879716E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.23808344E-04, ]
pressure_GPa: -3.4097E-01
xred :
- [ 2.8510E-28, 2.3382E-28, 1.6547E-28, Sn]
- [ 7.5000E-01, 2.5000E-01, 5.0000E-01, Sn]
cartesian_forces: # hartree/bohr
- [ 1.50922818E-28, 5.36598670E-30, -2.68897290E-28, ]
- [ -1.50922818E-28, -5.36598670E-30, 2.68897290E-28, ]
force_length_stats: {min: 3.08402730E-28, max: 3.08402730E-28, mean: 3.08402730E-28, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.40000 11.64811942
2 2.40000 11.65289067
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 10.998104701670872
Compensation charge over fine fft grid = 10.998007911401420
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.29967 0.63860 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 ...
0.63860 1.36203 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 0.00000 ...
0.00000 0.00000 0.15877 0.00000 0.00000 0.21265 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.15871 0.00000 0.00000 0.21258 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.15877 0.00000 0.00000 0.21265 0.00000 0.00000 0.00000 0.00002 ...
0.00000 0.00000 0.21265 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.21258 0.00000 0.00000 0.28426 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.21265 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01513 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -1.01468 0.00000 0.00000 ...
-0.00011 -0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01452 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -1.01468 ...
... only 12 components have been written...
Atom # 2
0.29967 0.63860 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 ...
0.63860 1.36203 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00022 0.00000 ...
0.00000 0.00000 0.15877 0.00000 0.00000 0.21265 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.15871 0.00000 0.00000 0.21258 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.15877 0.00000 0.00000 0.21265 0.00000 0.00000 0.00000 -0.00002 ...
0.00000 0.00000 0.21265 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.21258 0.00000 0.00000 0.28426 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.21265 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 -0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01513 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -1.01468 0.00000 0.00000 ...
-0.00011 -0.00022 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01452 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -1.01468 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.41648 0.03804 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00541 0.00000 ...
0.03804 0.08925 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00298 0.00000 ...
0.00000 0.00000 0.56086 0.00000 0.00000 -0.02618 0.00000 0.00000 0.00000 -0.01312 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.61319 0.00000 0.00000 0.00628 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.56086 0.00000 0.00000 -0.02618 0.00000 0.00000 0.00000 0.01312 ...
0.00000 0.00000 -0.02618 0.00000 0.00000 0.15468 0.00000 0.00000 0.00000 0.00799 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00628 0.00000 0.00000 0.12660 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02618 0.00000 0.00000 0.15468 0.00000 0.00000 0.00000 -0.00799 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08670 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01312 0.00000 0.00000 0.00799 0.00000 0.00000 0.00000 2.08608 0.00000 0.00000 ...
0.00541 -0.00298 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08489 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.01312 0.00000 0.00000 -0.00799 0.00000 0.00000 0.00000 2.08608 ...
... only 12 components have been written...
Atom # 2
1.41648 0.03804 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00541 0.00000 ...
0.03804 0.08925 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00298 0.00000 ...
0.00000 0.00000 0.56086 0.00000 0.00000 -0.02618 0.00000 0.00000 0.00000 0.01312 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.61319 0.00000 0.00000 0.00628 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.56086 0.00000 0.00000 -0.02618 0.00000 0.00000 0.00000 -0.01312 ...
0.00000 0.00000 -0.02618 0.00000 0.00000 0.15468 0.00000 0.00000 0.00000 -0.00799 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00628 0.00000 0.00000 0.12660 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02618 0.00000 0.00000 0.15468 0.00000 0.00000 0.00000 0.00799 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08670 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.01312 0.00000 0.00000 -0.00799 0.00000 0.00000 0.00000 2.08608 0.00000 0.00000 ...
0.00541 -0.00298 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08489 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01312 0.00000 0.00000 0.00799 0.00000 0.00000 0.00000 2.08608 ...
... only 12 components have been written...
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
6.33687025442139E-28 1.20295603656419E-27 1.06178513898145E-27
1.36020186211858E-16 5.54967816024565E+00 1.50204854348236E+00
Reduced coordinates (xred)
2.85103542827995E-28 2.33815072155953E-28 1.65472934553473E-28
7.50000000000000E-01 2.50000000000000E-01 5.00000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.68897E-28 1.78056E-28 (free atoms)
1.50922817852438E-28 5.36598669548344E-30 -2.68897290454249E-28
-1.50922817852438E-28 -5.36598669548345E-30 2.68897290454249E-28
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.61558713389263E-27 -1.23873253370612E-43 -1.67514613223682E-27
-1.61558713389263E-27 1.23873253370612E-43 1.67514613223682E-27
Scale of Primitive Cell (acell) [bohr]
8.40371671776988E+00 8.40371671776988E+00 8.40371671776988E+00
Real space primitive translations (rprimd) [bohr]
-5.54967816024565E+00 5.54967816024565E+00 3.00409708696472E+00
5.54967816024565E+00 -5.54967816024565E+00 3.00409708696472E+00
5.54967816024565E+00 5.54967816024565E+00 -3.00409708696472E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.70091875728228E+02
Angles (23,13,12)= [degrees]
9.73417037316165E+01 9.73417037316165E+01 1.38109898852662E+02
Lengths [Bohr]
8.40371671776988E+00 8.40371671776988E+00 8.40371671776988E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
7.92879716193171E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.92879716193205E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.23808343548753E-04
Total energy (etotal) [Ha]= -1.38817892990246E+02
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.66383E-03
Relative =-1.91896E-05
--- Iteration: (3/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
solver: {iscf: 17, nstep: 6, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -138.81865211884 -1.388E+02 3.453E-05 3.214E-02
ETOT 2 -138.81818367149 4.684E-04 7.612E-08 3.172E-03
ETOT 3 -138.81812735769 5.631E-05 1.347E-06 9.501E-05
ETOT 4 -138.81812569012 1.668E-06 7.978E-08 5.222E-06
ETOT 5 -138.81812564732 4.280E-08 1.020E-08 6.242E-07
ETOT 6 -138.81812564284 4.482E-09 7.378E-09 8.461E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.09066265E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.09066265E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -6.71242643E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
density residual= 8.461E-09 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -5.5297798, 5.5297798, 3.0144738, ]
- [ 5.5297798, -5.5297798, 3.0144738, ]
- [ 5.5297798, 5.5297798, -3.0144738, ]
lattice_lengths: [ 8.38117, 8.38117, 8.38117, ]
lattice_angles: [ 97.433, 97.433, 137.840, ] # degrees, (23, 13, 12)
lattice_volume: 3.6871193E+02
convergence: {deltae: 4.482E-09, res2: 8.461E-09, residm: 7.378E-09, diffor: null, }
etotal : -1.38818126E+02
entropy : 0.00000000E+00
fermie : 2.29674406E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.09066265E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.09066265E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -6.71242643E-05, ]
pressure_GPa: 8.7221E-01
xred :
- [ 2.6176E-28, 2.2016E-28, 1.9529E-28, Sn]
- [ 7.5000E-01, 2.5000E-01, 5.0000E-01, Sn]
cartesian_forces: # hartree/bohr
- [ 2.15411825E-29, -1.49789680E-29, -6.69929162E-29, ]
- [ -2.15411825E-29, 1.49789680E-29, 6.69929162E-29, ]
force_length_stats: {min: 7.19475007E-29, max: 7.19475007E-29, mean: 7.19475007E-29, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.40000 11.65295864
2 2.40000 11.64098254
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 10.997966229978438
Compensation charge over fine fft grid = 10.997983687242552
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.29967 0.63860 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00000 ...
0.63860 1.36199 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00000 ...
0.00000 0.00000 0.15876 0.00000 0.00000 0.21265 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.15871 0.00000 0.00000 0.21258 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.15876 0.00000 0.00000 0.21265 0.00000 0.00000 0.00000 0.00002 ...
0.00000 0.00000 0.21265 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.21258 0.00000 0.00000 0.28427 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.21265 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01433 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -1.01391 0.00000 0.00000 ...
-0.00010 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01377 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -1.01391 ...
... only 12 components have been written...
Atom # 2
0.29967 0.63860 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00010 0.00000 ...
0.63860 1.36199 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00000 ...
0.00000 0.00000 0.15876 0.00000 0.00000 0.21265 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.15871 0.00000 0.00000 0.21258 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.15876 0.00000 0.00000 0.21265 0.00000 0.00000 0.00000 -0.00002 ...
0.00000 0.00000 0.21265 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.21258 0.00000 0.00000 0.28427 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.21265 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 -0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01433 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -1.01391 0.00000 0.00000 ...
-0.00010 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01377 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -1.01391 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.42019 0.03625 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00424 0.00000 ...
0.03625 0.08993 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00237 0.00000 ...
0.00000 0.00000 0.56426 0.00000 0.00000 -0.02612 0.00000 0.00000 0.00000 -0.01316 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.59982 0.00000 0.00000 0.01156 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.56426 0.00000 0.00000 -0.02612 0.00000 0.00000 0.00000 0.01316 ...
0.00000 0.00000 -0.02612 0.00000 0.00000 0.15643 0.00000 0.00000 0.00000 0.00799 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01156 0.00000 0.00000 0.12228 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02612 0.00000 0.00000 0.15643 0.00000 0.00000 0.00000 -0.00799 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08679 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01316 0.00000 0.00000 0.00799 0.00000 0.00000 0.00000 2.08609 0.00000 0.00000 ...
0.00424 -0.00237 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08493 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.01316 0.00000 0.00000 -0.00799 0.00000 0.00000 0.00000 2.08609 ...
... only 12 components have been written...
Atom # 2
1.42019 0.03625 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00424 0.00000 ...
0.03625 0.08993 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00237 0.00000 ...
0.00000 0.00000 0.56426 0.00000 0.00000 -0.02612 0.00000 0.00000 0.00000 0.01316 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.59982 0.00000 0.00000 0.01156 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.56426 0.00000 0.00000 -0.02612 0.00000 0.00000 0.00000 -0.01316 ...
0.00000 0.00000 -0.02612 0.00000 0.00000 0.15643 0.00000 0.00000 0.00000 -0.00799 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01156 0.00000 0.00000 0.12228 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02612 0.00000 0.00000 0.15643 0.00000 0.00000 0.00000 0.00799 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08679 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.01316 0.00000 0.00000 -0.00799 0.00000 0.00000 0.00000 2.08609 0.00000 0.00000 ...
0.00424 -0.00237 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08493 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01316 0.00000 0.00000 0.00799 0.00000 0.00000 0.00000 2.08609 ...
... only 12 components have been written...
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
8.49912588577400E-28 1.30990991675992E-27 8.64036157922982E-28
-7.51053654951866E-16 5.52977984230590E+00 1.50723690710010E+00
Reduced coordinates (xred)
2.61756006737989E-28 2.20163272370584E-28 1.95290098966822E-28
7.50000000000000E-01 2.50000000000000E-01 5.00000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.69929E-29 4.15389E-29 (free atoms)
2.15411824856125E-29 -1.49789679535716E-29 -6.69929162380732E-29
-2.15411824856125E-29 1.49789679535716E-29 6.69929162380732E-29
Gradient of E wrt nuclear positions in reduced coordinates (gred)
4.03896783473158E-28 -2.26191264323110E-44 -2.38235993376746E-28
-4.03896783473158E-28 1.98351003113878E-46 2.38235993376746E-28
Scale of Primitive Cell (acell) [bohr]
8.38116833056371E+00 8.38116833056371E+00 8.38116833056371E+00
Real space primitive translations (rprimd) [bohr]
-5.52977984230590E+00 5.52977984230590E+00 3.01447381420020E+00
5.52977984230590E+00 -5.52977984230590E+00 3.01447381420020E+00
5.52977984230590E+00 5.52977984230590E+00 -3.01447381420020E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.68711929342264E+02
Angles (23,13,12)= [degrees]
9.74328499380599E+01 9.74328499380599E+01 1.37839859615635E+02
Lengths [Bohr]
8.38116833056371E+00 8.38116833056371E+00 8.38116833056371E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.09066264960805E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.09066264960822E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -6.71242643369655E-05
Total energy (etotal) [Ha]= -1.38818125642838E+02
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.32653E-04
Relative =-1.67595E-06
--- Iteration: (4/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
solver: {iscf: 17, nstep: 6, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -138.81822676632 -1.388E+02 1.144E-06 4.841E-03
ETOT 2 -138.81815467287 7.209E-05 9.601E-08 4.554E-04
ETOT 3 -138.81814631545 8.357E-06 1.370E-07 2.808E-05
ETOT 4 -138.81814573052 5.849E-07 7.424E-08 1.699E-06
ETOT 5 -138.81814571769 1.283E-08 6.257E-10 2.329E-07
ETOT 6 -138.81814571805 -3.608E-10 9.416E-10 3.793E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 7.04464065E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.04464065E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.83875019E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
density residual= 3.793E-09 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -5.5289780, 5.5289780, 3.0212025, ]
- [ 5.5289780, -5.5289780, 3.0212025, ]
- [ 5.5289780, 5.5289780, -3.0212025, ]
lattice_lengths: [ 8.38253, 8.38253, 8.38253, ]
lattice_angles: [ 97.464, 97.464, 137.748, ] # degrees, (23, 13, 12)
lattice_volume: 3.6942778E+02
convergence: {deltae: -3.608E-10, res2: 3.793E-09, residm: 9.416E-10, diffor: null, }
etotal : -1.38818146E+02
entropy : 0.00000000E+00
fermie : 2.28232178E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 7.04464065E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.04464065E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.83875019E-05, ]
pressure_GPa: -3.1850E-01
xred :
- [ 2.5579E-28, 2.1665E-28, 2.0272E-28, Sn]
- [ 7.5000E-01, 2.5000E-01, 5.0000E-01, Sn]
cartesian_forces: # hartree/bohr
- [ 4.06630948E-30, 8.63199029E-30, 8.35546417E-30, ]
- [ -4.06630948E-30, -8.63199029E-30, -8.35546417E-30, ]
force_length_stats: {min: 1.26830560E-29, max: 1.26830560E-29, mean: 1.26830560E-29, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.40000 11.65551104
2 2.40000 11.64359365
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 10.997991271518558
Compensation charge over fine fft grid = 10.998022425174643
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.29967 0.63860 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 ...
0.63860 1.36202 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00000 ...
0.00000 0.00000 0.15876 0.00000 0.00000 0.21265 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.15872 0.00000 0.00000 0.21259 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.15876 0.00000 0.00000 0.21265 0.00000 0.00000 0.00000 0.00002 ...
0.00000 0.00000 0.21265 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.21259 0.00000 0.00000 0.28427 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.21265 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01475 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -1.01435 0.00000 0.00000 ...
-0.00009 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01421 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -1.01435 ...
... only 12 components have been written...
Atom # 2
0.29967 0.63860 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 ...
0.63860 1.36202 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00000 ...
0.00000 0.00000 0.15876 0.00000 0.00000 0.21265 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.15872 0.00000 0.00000 0.21259 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.15876 0.00000 0.00000 0.21265 0.00000 0.00000 0.00000 -0.00002 ...
0.00000 0.00000 0.21265 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.21259 0.00000 0.00000 0.28427 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.21265 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 -0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01475 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -1.01435 0.00000 0.00000 ...
-0.00009 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01421 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -1.01435 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.41819 0.03701 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00384 0.00000 ...
0.03701 0.08978 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00216 0.00000 ...
0.00000 0.00000 0.56586 0.00000 0.00000 -0.02653 0.00000 0.00000 0.00000 -0.01319 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.59278 0.00000 0.00000 0.01496 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.56586 0.00000 0.00000 -0.02653 0.00000 0.00000 0.00000 0.01319 ...
0.00000 0.00000 -0.02653 0.00000 0.00000 0.15647 0.00000 0.00000 0.00000 0.00801 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01496 0.00000 0.00000 0.11890 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02653 0.00000 0.00000 0.15647 0.00000 0.00000 0.00000 -0.00801 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08680 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01319 0.00000 0.00000 0.00801 0.00000 0.00000 0.00000 2.08606 0.00000 0.00000 ...
0.00384 -0.00216 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08498 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.01319 0.00000 0.00000 -0.00801 0.00000 0.00000 0.00000 2.08606 ...
... only 12 components have been written...
Atom # 2
1.41819 0.03701 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00384 0.00000 ...
0.03701 0.08978 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00216 0.00000 ...
0.00000 0.00000 0.56586 0.00000 0.00000 -0.02653 0.00000 0.00000 0.00000 0.01319 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.59278 0.00000 0.00000 0.01496 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.56586 0.00000 0.00000 -0.02653 0.00000 0.00000 0.00000 -0.01319 ...
0.00000 0.00000 -0.02653 0.00000 0.00000 0.15647 0.00000 0.00000 0.00000 -0.00801 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01496 0.00000 0.00000 0.11890 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02653 0.00000 0.00000 0.15647 0.00000 0.00000 0.00000 0.00801 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08680 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.01319 0.00000 0.00000 -0.00801 0.00000 0.00000 0.00000 2.08606 0.00000 0.00000 ...
0.00384 -0.00216 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08498 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01319 0.00000 0.00000 0.00801 0.00000 0.00000 0.00000 2.08606 ...
... only 12 components have been written...
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
9.04439541129382E-28 1.33723360285704E-27 8.14871618757868E-28
-1.19509835590682E-15 5.52897804133225E+00 1.51060123295119E+00
Reduced coordinates (xred)
2.55788368724818E-28 2.16649665469688E-28 2.02720387676406E-28
7.50000000000000E-01 2.50000000000000E-01 5.00000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.63199E-30 7.32257E-30 (free atoms)
4.06630947540922E-30 8.63199028990378E-30 8.35546417427296E-30
-4.06630947540922E-30 -8.63199028990378E-30 -8.35546417427296E-30
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-5.04870979341448E-29 -2.04002113571929E-45 -4.49650715975977E-29
5.04870979341448E-29 2.04002113571929E-45 4.49650715975977E-29
Scale of Primitive Cell (acell) [bohr]
8.38253307199220E+00 8.38253307199220E+00 8.38253307199220E+00
Real space primitive translations (rprimd) [bohr]
-5.52897804133225E+00 5.52897804133225E+00 3.02120246590237E+00
5.52897804133225E+00 -5.52897804133225E+00 3.02120246590237E+00
5.52897804133225E+00 5.52897804133225E+00 -3.02120246590237E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.69427781630783E+02
Angles (23,13,12)= [degrees]
9.74638130276580E+01 9.74638130276580E+01 1.37748457386820E+02
Lengths [Bohr]
8.38253307199220E+00 8.38253307199220E+00 8.38253307199220E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
7.04464064570955E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 7.04464064570955E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.83875018662880E-05
Total energy (etotal) [Ha]= -1.38818145718052E+02
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.00752E-05
Relative =-1.44615E-07
--- Iteration: (5/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 5, icycle: 1, }
solver: {iscf: 17, nstep: 6, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -138.81815175504 -1.388E+02 3.765E-08 2.478E-04
ETOT 2 -138.81814796278 3.792E-06 3.087E-09 2.058E-05
ETOT 3 -138.81814755365 4.091E-07 2.965E-09 2.344E-06
ETOT 4 -138.81814749689 5.676E-08 3.450E-09 1.221E-07
ETOT 5 -138.81814749507 1.820E-09 1.232E-11 1.468E-08
ETOT 6 -138.81814749508 -9.322E-12 8.840E-12 2.799E-10
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.94114124E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.94114124E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.40037440E-07 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
density residual= 2.799E-10 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 1, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -5.5285299, 5.5285299, 3.0199261, ]
- [ 5.5285299, -5.5285299, 3.0199261, ]
- [ 5.5285299, 5.5285299, -3.0199261, ]
lattice_lengths: [ 8.38148, 8.38148, 8.38148, ]
lattice_angles: [ 97.459, 97.459, 137.762, ] # degrees, (23, 13, 12)
lattice_volume: 3.6921184E+02
convergence: {deltae: -9.322E-12, res2: 2.799E-10, residm: 8.840E-12, diffor: null, }
etotal : -1.38818147E+02
entropy : 0.00000000E+00
fermie : 2.28585925E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.94114124E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.94114124E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 6.40037440E-07, ]
pressure_GPa: 5.1411E-02
xred :
- [ 2.5615E-28, 2.1689E-28, 2.0250E-28, Sn]
- [ 7.5000E-01, 2.5000E-01, 5.0000E-01, Sn]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.40000 11.65474208
2 2.40000 11.64281495
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 10.997984976655305
Compensation charge over fine fft grid = 10.998009672666432
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.29967 0.63860 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 ...
0.63860 1.36201 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00000 ...
0.00000 0.00000 0.15876 0.00000 0.00000 0.21265 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.15871 0.00000 0.00000 0.21259 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.15876 0.00000 0.00000 0.21265 0.00000 0.00000 0.00000 0.00002 ...
0.00000 0.00000 0.21265 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.21259 0.00000 0.00000 0.28427 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.21265 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01462 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -1.01422 0.00000 0.00000 ...
-0.00009 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01408 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -1.01422 ...
... only 12 components have been written...
Atom # 2
0.29967 0.63860 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 ...
0.63860 1.36201 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00000 ...
0.00000 0.00000 0.15876 0.00000 0.00000 0.21265 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.15871 0.00000 0.00000 0.21259 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.15876 0.00000 0.00000 0.21265 0.00000 0.00000 0.00000 -0.00002 ...
0.00000 0.00000 0.21265 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.21259 0.00000 0.00000 0.28427 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.21265 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 -0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01462 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -1.01422 0.00000 0.00000 ...
-0.00009 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01408 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -1.01422 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.41885 0.03677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00391 0.00000 ...
0.03677 0.08983 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00220 0.00000 ...
0.00000 0.00000 0.56556 0.00000 0.00000 -0.02643 0.00000 0.00000 0.00000 -0.01318 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.59399 0.00000 0.00000 0.01433 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.56556 0.00000 0.00000 -0.02643 0.00000 0.00000 0.00000 0.01318 ...
0.00000 0.00000 -0.02643 0.00000 0.00000 0.15653 0.00000 0.00000 0.00000 0.00800 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01433 0.00000 0.00000 0.11957 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02643 0.00000 0.00000 0.15653 0.00000 0.00000 0.00000 -0.00800 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08680 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01318 0.00000 0.00000 0.00800 0.00000 0.00000 0.00000 2.08607 0.00000 0.00000 ...
0.00391 -0.00220 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08497 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.01318 0.00000 0.00000 -0.00800 0.00000 0.00000 0.00000 2.08607 ...
... only 12 components have been written...
Atom # 2
1.41885 0.03677 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00391 0.00000 ...
0.03677 0.08983 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00220 0.00000 ...
0.00000 0.00000 0.56556 0.00000 0.00000 -0.02643 0.00000 0.00000 0.00000 0.01318 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.59399 0.00000 0.00000 0.01433 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.56556 0.00000 0.00000 -0.02643 0.00000 0.00000 0.00000 -0.01318 ...
0.00000 0.00000 -0.02643 0.00000 0.00000 0.15653 0.00000 0.00000 0.00000 -0.00800 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01433 0.00000 0.00000 0.11957 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02643 0.00000 0.00000 0.15653 0.00000 0.00000 0.00000 0.00800 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08680 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.01318 0.00000 0.00000 -0.00800 0.00000 0.00000 0.00000 2.08607 0.00000 0.00000 ...
0.00391 -0.00220 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08497 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01318 0.00000 0.00000 0.00800 0.00000 0.00000 0.00000 2.08607 ...
... only 12 components have been written...
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
9.02478821235546E-28 1.33654945617772E-27 8.16996121911467E-28
-1.19507347666969E-15 5.52852985683985E+00 1.50996304609960E+00
Reduced coordinates (xred)
2.56145043702762E-28 2.16887714341942E-28 2.02497620108098E-28
7.50000000000000E-01 2.50000000000000E-01 5.00000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 0.00000E+00 0.00000E+00 (free atoms)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
-0.00000000000000E+00 -0.00000000000000E+00 -0.00000000000000E+00
Scale of Primitive Cell (acell) [bohr]
8.38148187126149E+00 8.38148187126149E+00 8.38148187126148E+00
Real space primitive translations (rprimd) [bohr]
-5.52852985683985E+00 5.52852985683985E+00 3.01992609219921E+00
5.52852985683985E+00 -5.52852985683985E+00 3.01992609219921E+00
5.52852985683985E+00 5.52852985683985E+00 -3.01992609219921E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.69211844063873E+02
Angles (23,13,12)= [degrees]
9.74593533722533E+01 9.74593533722533E+01 1.37761611871914E+02
Lengths [Bohr]
8.38148187126149E+00 8.38148187126149E+00 8.38148187126148E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-2.94114124299756E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -2.94114124300277E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 6.40037440161750E-07
Total energy (etotal) [Ha]= -1.38818147495082E+02
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.77703E-06
Relative =-1.28011E-08
fconv : WARNING -
ntime= 5 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 2.9411E-04 > tolmxf= 2.0000E-07 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 52.958E-14; max= 88.400E-13
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.750000000000 0.250000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 -0.00000000000000 2.92557199724898 0.79903802980904
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 8.381481871261 8.381481871261 8.381481871261 bohr
= 4.435289180482 4.435289180482 4.435289180482 angstroms
Fermi (or HOMO) energy (hartree) = 0.22859 Average Vxc (hartree)= -0.37997
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 15, wtk= 0.11111, kpt= -0.0625 -0.0625 -0.1042 (reduced coord)
-0.58732 -0.58538 -0.58325 -0.58041 -0.58005 -0.57836 -0.57772 -0.57637
-0.57609 -0.57449 -0.16231 0.04399 0.17440 0.20158 0.37039
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 5, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.74417112983627E+01
hartree : 2.68766949000988E+01
xc : -1.52218354998666E+01
Ewald energy : -9.83878384694325E+01
psp_core : 5.73499868105111E+00
local_psp : -8.21177323805039E+01
spherical_terms : -3.14416900348673E+00
internal : -1.38818170473777E+02
'-kT*entropy' : -2.64341658278651E-18
total_energy : -1.38818170473777E+02
total_energy_eV : -3.77743452350487E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, itime: 5, icycle: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.10948226570485E+01
Ewald energy : -9.83878384694325E+01
psp_core : 5.73499868105111E+00
xc_dc : -2.24948044918286E+01
spherical_terms : -1.25756805578233E+01
internal : -1.38818147495082E+02
'-kT*entropy' : -2.64341658278651E-18
total_energy_dc : -1.38818147495082E+02
total_energy_dc_eV : -3.77743389822277E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.94114124E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.94114124E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 6.40037440E-07 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 5.1411E-02 GPa]
- sigma(1 1)= -8.65313483E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -8.65313483E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.88305484E-02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 8, mband: 15, nsppol: 1, nspinor: 1, nspden: 1, mpw: 661, }
cutoff_energies: {ecut: 9.0, pawecutdg: 12.0, }
electrons: {nelect: 2.80000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 2, optcell: 2, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -5.6124866 5.6124866 3.0235618 G(1)= 0.0000000 0.0890871 0.1653679
R(2)= 5.6124866 -5.6124866 3.0235618 G(2)= 0.0890871 0.0000000 0.1653679
R(3)= 5.6124866 5.6124866 -3.0235618 G(3)= 0.0890871 0.0890871 0.0000000
Unit cell volume ucvol= 3.8096886E+02 bohr^3
Angles (23,13,12)= 9.72801743E+01 9.72801743E+01 1.38293029E+02 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 27
ecut(hartree)= 10.890 => boxcut(ratio)= 2.06357
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 14.520 => boxcut(ratio)= 2.05951
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 654.556 654.528
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: (1/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
solver: {iscf: 17, nstep: 6, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -138.78803448436 -1.388E+02 9.403E-02 1.873E+00
ETOT 2 -138.81555358163 -2.752E-02 1.735E-03 7.739E-02
ETOT 3 -138.81524627391 3.073E-04 8.074E-04 7.631E-03
ETOT 4 -138.81522877830 1.750E-05 7.251E-05 9.126E-05
ETOT 5 -138.81522919364 -4.153E-07 1.969E-05 1.807E-06
ETOT 6 -138.81522915793 3.571E-08 8.376E-06 1.388E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.73028087E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.73028087E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.14589358E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
density residual= 1.388E-07 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -5.6124866, 5.6124866, 3.0235618, ]
- [ 5.6124866, -5.6124866, 3.0235618, ]
- [ 5.6124866, 5.6124866, -3.0235618, ]
lattice_lengths: [ 8.49364, 8.49364, 8.49364, ]
lattice_angles: [ 97.280, 97.280, 138.293, ] # degrees, (23, 13, 12)
lattice_volume: 3.8096886E+02
convergence: {deltae: 3.571E-08, res2: 1.388E-07, residm: 8.376E-06, diffor: null, }
etotal : -1.38815229E+02
entropy : 0.00000000E+00
fermie : 2.16458586E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.73028087E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.73028087E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.14589358E-04, ]
pressure_GPa: -9.4211E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Sn]
- [ 7.5000E-01, 2.5000E-01, 5.0000E-01, Sn]
cartesian_forces: # hartree/bohr
- [ 6.40858775E-28, 1.21657049E-27, 1.06866486E-27, ]
- [ -6.40858775E-28, -1.21657049E-27, -1.06866486E-27, ]
force_length_stats: {min: 1.74149025E-27, max: 1.74149025E-27, mean: 1.74149025E-27, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.40000 11.63068250
2 2.40000 11.62836149
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 10.997766629259473
Compensation charge over fine fft grid = 10.997647837677901
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.29966 0.63865 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00000 ...
0.63865 1.36228 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00000 ...
0.00000 0.00000 0.15882 0.00000 0.00000 0.21269 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.15877 0.00000 0.00000 0.21262 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.15882 0.00000 0.00000 0.21269 0.00000 0.00000 0.00000 0.00002 ...
0.00000 0.00000 0.21269 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.21262 0.00000 0.00000 0.28426 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.21269 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.02147 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -1.02098 0.00000 0.00000 ...
-0.00012 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.02082 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -1.02098 ...
... only 12 components have been written...
Atom # 2
0.29966 0.63865 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 0.00000 ...
0.63865 1.36228 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00024 0.00000 ...
0.00000 0.00000 0.15882 0.00000 0.00000 0.21269 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.15877 0.00000 0.00000 0.21262 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.15882 0.00000 0.00000 0.21269 0.00000 0.00000 0.00000 -0.00002 ...
0.00000 0.00000 0.21269 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.21262 0.00000 0.00000 0.28426 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.21269 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 -0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.02147 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -1.02098 0.00000 0.00000 ...
-0.00012 -0.00024 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.02082 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -1.02098 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.38535 0.05015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00736 0.00000 ...
0.05015 0.08660 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00394 0.00000 ...
0.00000 0.00000 0.55409 0.00000 0.00000 -0.02304 0.00000 0.00000 0.00000 -0.01277 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.60131 0.00000 0.00000 0.01712 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.55409 0.00000 0.00000 -0.02304 0.00000 0.00000 0.00000 0.01277 ...
0.00000 0.00000 -0.02304 0.00000 0.00000 0.14394 0.00000 0.00000 0.00000 0.00781 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01712 0.00000 0.00000 0.11206 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02304 0.00000 0.00000 0.14394 0.00000 0.00000 0.00000 -0.00781 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08676 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01277 0.00000 0.00000 0.00781 0.00000 0.00000 0.00000 2.08602 0.00000 0.00000 ...
0.00736 -0.00394 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08523 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.01277 0.00000 0.00000 -0.00781 0.00000 0.00000 0.00000 2.08602 ...
... only 12 components have been written...
Atom # 2
1.38535 0.05015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00736 0.00000 ...
0.05015 0.08660 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00394 0.00000 ...
0.00000 0.00000 0.55409 0.00000 0.00000 -0.02304 0.00000 0.00000 0.00000 0.01277 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.60131 0.00000 0.00000 0.01712 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.55409 0.00000 0.00000 -0.02304 0.00000 0.00000 0.00000 -0.01277 ...
0.00000 0.00000 -0.02304 0.00000 0.00000 0.14394 0.00000 0.00000 0.00000 -0.00781 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01712 0.00000 0.00000 0.11206 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02304 0.00000 0.00000 0.14394 0.00000 0.00000 0.00000 0.00781 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08676 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.01277 0.00000 0.00000 -0.00781 0.00000 0.00000 0.00000 2.08602 0.00000 0.00000 ...
0.00736 -0.00394 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08523 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01277 0.00000 0.00000 0.00781 0.00000 0.00000 0.00000 2.08602 ...
... only 12 components have been written...
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
1.32533616599686E-16 5.61248661467036E+00 1.51178090630852E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
7.50000000000000E-01 2.50000000000000E-01 5.00000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.21657E-27 1.00545E-27 (free atoms)
6.40858775137846E-28 1.21657048540534E-27 1.06866486218403E-27
-6.40858775137846E-28 -1.21657048540534E-27 -1.06866486218403E-27
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-6.46234853557053E-27 -2.27978197483915E-43 -7.19362259471041E-27
6.46234853557053E-27 2.27978197483915E-43 7.19362259471041E-27
Scale of Primitive Cell (acell) [bohr]
1.00000000000000E+00 1.00000000000000E+00 1.00000000000000E+00
Real space primitive translations (rprimd) [bohr]
-5.61248661467036E+00 5.61248661467036E+00 3.02356181261703E+00
5.61248661467036E+00 -5.61248661467036E+00 3.02356181261703E+00
5.61248661467036E+00 5.61248661467036E+00 -3.02356181261703E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.80968860953463E+02
Angles (23,13,12)= [degrees]
9.72801742588706E+01 9.72801742588706E+01 1.38293028761536E+02
Lengths [Bohr]
8.49364103517590E+00 8.49364103517590E+00 8.49364103517590E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
3.73028087411013E-04 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 3.73028087411013E-04 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 2.14589358055422E-04
Total energy (etotal) [Ha]= -1.38815229157933E+02
--- Iteration: (2/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
solver: {iscf: 17, nstep: 6, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -138.81926510371 -1.388E+02 4.116E-05 1.175E-01
ETOT 2 -138.81734047745 1.925E-03 1.675E-06 9.025E-03
ETOT 3 -138.81714335743 1.971E-04 9.154E-07 1.311E-03
ETOT 4 -138.81710860263 3.475E-05 6.197E-07 6.321E-05
ETOT 5 -138.81710763839 9.642E-07 2.542E-08 6.426E-06
ETOT 6 -138.81710769316 -5.477E-08 1.388E-08 1.575E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 3.26969428E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.26969428E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.19697250E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
density residual= 1.575E-07 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -5.5810824, 5.5810824, 3.0138294, ]
- [ 5.5810824, -5.5810824, 3.0138294, ]
- [ 5.5810824, 5.5810824, -3.0138294, ]
lattice_lengths: [ 8.44868, 8.44868, 8.44868, ]
lattice_angles: [ 97.311, 97.311, 138.202, ] # degrees, (23, 13, 12)
lattice_volume: 3.7550483E+02
convergence: {deltae: -5.477E-08, res2: 1.575E-07, residm: 1.388E-08, diffor: null, }
etotal : -1.38817108E+02
entropy : 0.00000000E+00
fermie : 2.20897612E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 3.26969428E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.26969428E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.19697250E-05, ]
pressure_GPa: -6.8248E+00
xred :
- [ 2.8510E-28, 2.3382E-28, 1.6547E-28, Sn]
- [ 7.5000E-01, 2.5000E-01, 5.0000E-01, Sn]
cartesian_forces: # hartree/bohr
- [ -4.03188051E-29, -4.13435600E-30, 6.70072395E-29, ]
- [ 4.03188051E-29, 4.13435600E-30, -6.70072395E-29, ]
force_length_stats: {min: 7.83113599E-29, max: 7.83113599E-29, mean: 7.83113599E-29, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.40000 11.65622384
2 2.40000 11.63328015
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 10.998111207383365
Compensation charge over fine fft grid = 10.998068123631446
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.29967 0.63863 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 ...
0.63863 1.36217 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00000 ...
0.00000 0.00000 0.15880 0.00000 0.00000 0.21267 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.15874 0.00000 0.00000 0.21260 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.15880 0.00000 0.00000 0.21267 0.00000 0.00000 0.00000 0.00002 ...
0.00000 0.00000 0.21267 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.21260 0.00000 0.00000 0.28426 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.21267 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01830 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -1.01783 0.00000 0.00000 ...
-0.00011 -0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01767 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -1.01783 ...
... only 12 components have been written...
Atom # 2
0.29967 0.63863 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 ...
0.63863 1.36217 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00023 0.00000 ...
0.00000 0.00000 0.15880 0.00000 0.00000 0.21267 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.15874 0.00000 0.00000 0.21260 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.15880 0.00000 0.00000 0.21267 0.00000 0.00000 0.00000 -0.00002 ...
0.00000 0.00000 0.21267 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.21260 0.00000 0.00000 0.28426 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.21267 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 -0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01830 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -1.01783 0.00000 0.00000 ...
-0.00011 -0.00023 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01767 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -1.01783 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.40102 0.04420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00626 0.00000 ...
0.04420 0.08778 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00339 0.00000 ...
0.00000 0.00000 0.56009 0.00000 0.00000 -0.02664 0.00000 0.00000 0.00000 -0.01302 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.60647 0.00000 0.00000 0.01213 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.56009 0.00000 0.00000 -0.02664 0.00000 0.00000 0.00000 0.01302 ...
0.00000 0.00000 -0.02664 0.00000 0.00000 0.15079 0.00000 0.00000 0.00000 0.00794 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01213 0.00000 0.00000 0.11907 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02664 0.00000 0.00000 0.15079 0.00000 0.00000 0.00000 -0.00794 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08662 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01302 0.00000 0.00000 0.00794 0.00000 0.00000 0.00000 2.08600 0.00000 0.00000 ...
0.00626 -0.00339 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08500 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.01302 0.00000 0.00000 -0.00794 0.00000 0.00000 0.00000 2.08600 ...
... only 12 components have been written...
Atom # 2
1.40102 0.04420 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00626 0.00000 ...
0.04420 0.08778 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00339 0.00000 ...
0.00000 0.00000 0.56009 0.00000 0.00000 -0.02664 0.00000 0.00000 0.00000 0.01302 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.60647 0.00000 0.00000 0.01213 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.56009 0.00000 0.00000 -0.02664 0.00000 0.00000 0.00000 -0.01302 ...
0.00000 0.00000 -0.02664 0.00000 0.00000 0.15079 0.00000 0.00000 0.00000 -0.00794 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01213 0.00000 0.00000 0.11907 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02664 0.00000 0.00000 0.15079 0.00000 0.00000 0.00000 0.00794 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08662 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.01302 0.00000 0.00000 -0.00794 0.00000 0.00000 0.00000 2.08600 0.00000 0.00000 ...
0.00626 -0.00339 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08500 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01302 0.00000 0.00000 0.00794 0.00000 0.00000 0.00000 2.08600 ...
... only 12 components have been written...
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
6.37272900289993E-28 1.20976326098476E-27 1.06522500058274E-27
1.02245532110590E-15 5.58108238745800E+00 1.50691472489544E+00
Reduced coordinates (xred)
2.85103542827995E-28 2.33815072155953E-28 1.65472934553473E-28
7.50000000000000E-01 2.50000000000000E-01 5.00000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.70072E-29 4.52131E-29 (free atoms)
-4.03188051335655E-29 -4.13435600405535E-30 6.70072394941234E-29
4.03188051335655E-29 4.13435600405535E-30 -6.70072394941234E-29
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-4.03896783473158E-28 -2.14846376233795E-44 4.50045146428587E-28
4.03896783473158E-28 2.14846376233795E-44 -4.50045146428587E-28
Scale of Primitive Cell (acell) [bohr]
8.44867617935583E+00 8.44867617935583E+00 8.44867617935583E+00
Real space primitive translations (rprimd) [bohr]
-5.58108238745800E+00 5.58108238745800E+00 3.01382944979087E+00
5.58108238745800E+00 -5.58108238745800E+00 3.01382944979087E+00
5.58108238745800E+00 5.58108238745800E+00 -3.01382944979087E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.75504832782068E+02
Angles (23,13,12)= [degrees]
9.73107467169094E+01 9.73107467169094E+01 1.38201951097355E+02
Lengths [Bohr]
8.44867617935583E+00 8.44867617935583E+00 8.44867617935583E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
3.26969428315088E-04 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 3.26969428315090E-04 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 4.19697249748954E-05
Total energy (etotal) [Ha]= -1.38817107693164E+02
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.87854E-03
Relative =-1.35325E-05
--- Iteration: (3/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
solver: {iscf: 17, nstep: 6, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -138.84816524697 -1.388E+02 6.631E-01 2.293E+00
ETOT 2 -138.81612854686 3.204E-02 2.033E-05 1.780E-01
ETOT 3 -138.81261148847 3.517E-03 2.445E-05 2.270E-02
ETOT 4 -138.81205790011 5.536E-04 1.267E-05 9.101E-04
ETOT 5 -138.81204283630 1.506E-05 1.919E-07 8.716E-05
ETOT 6 -138.81204294093 -1.046E-07 1.341E-07 1.963E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.53941773E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.53941773E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.57816555E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
density residual= 1.963E-06 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -5.4315945, 5.4315945, 2.9957393, ]
- [ 5.4315945, -5.4315945, 2.9957393, ]
- [ 5.4315945, 5.4315945, -2.9957393, ]
lattice_lengths: [ 8.24493, 8.24493, 8.24493, ]
lattice_angles: [ 97.586, 97.586, 137.389, ] # degrees, (23, 13, 12)
lattice_volume: 3.5352382E+02
convergence: {deltae: -1.046E-07, res2: 1.963E-06, residm: 1.341E-07, diffor: null, }
etotal : -1.38812043E+02
entropy : 0.00000000E+00
fermie : 2.43696862E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.53941773E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -4.53941773E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.57816555E-04, ]
pressure_GPa: 1.2413E+01
xred :
- [ 6.2362E-28, 5.0588E-28, 3.1813E-28, Sn]
- [ 7.5000E-01, 2.5000E-01, 5.0000E-01, Sn]
cartesian_forces: # hartree/bohr
- [ -4.17334507E-28, -7.14777023E-28, -5.39294971E-28, ]
- [ 4.17334507E-28, 7.14777023E-28, 5.39294971E-28, ]
force_length_stats: {min: 9.87883267E-28, max: 9.87883267E-28, mean: 9.87883267E-28, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.40000 11.68401956
2 2.40000 11.69896006
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 10.994134313277131
Compensation charge over fine fft grid = 10.993940064578171
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.29963 0.63841 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 ...
0.63841 1.36138 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00000 ...
0.00000 0.00000 0.15865 0.00000 0.00000 0.21256 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.15861 0.00000 0.00000 0.21250 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.15865 0.00000 0.00000 0.21256 0.00000 0.00000 0.00000 0.00002 ...
0.00000 0.00000 0.21256 0.00000 0.00000 0.28430 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.21250 0.00000 0.00000 0.28423 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.21256 0.00000 0.00000 0.28430 0.00000 0.00000 0.00000 0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.00540 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -1.00505 0.00000 0.00000 ...
-0.00008 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.00492 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -1.00505 ...
... only 12 components have been written...
Atom # 2
0.29963 0.63841 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00000 ...
0.63841 1.36138 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00016 0.00000 ...
0.00000 0.00000 0.15865 0.00000 0.00000 0.21256 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.15861 0.00000 0.00000 0.21250 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.15865 0.00000 0.00000 0.21256 0.00000 0.00000 0.00000 -0.00002 ...
0.00000 0.00000 0.21256 0.00000 0.00000 0.28430 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.21250 0.00000 0.00000 0.28423 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.21256 0.00000 0.00000 0.28430 0.00000 0.00000 0.00000 -0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.00540 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -1.00505 0.00000 0.00000 ...
-0.00008 -0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.00492 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -1.00505 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.46148 0.01766 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00392 0.00000 ...
0.01766 0.09618 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00230 0.00000 ...
0.00000 0.00000 0.56647 0.00000 0.00000 -0.02261 0.00000 0.00000 0.00000 -0.01245 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.60953 0.00000 0.00000 0.00050 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.56647 0.00000 0.00000 -0.02261 0.00000 0.00000 0.00000 0.01245 ...
0.00000 0.00000 -0.02261 0.00000 0.00000 0.16733 0.00000 0.00000 0.00000 0.00737 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00050 0.00000 0.00000 0.13812 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02261 0.00000 0.00000 0.16733 0.00000 0.00000 0.00000 -0.00737 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08714 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01245 0.00000 0.00000 0.00737 0.00000 0.00000 0.00000 2.08691 0.00000 0.00000 ...
0.00392 -0.00230 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08525 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.01245 0.00000 0.00000 -0.00737 0.00000 0.00000 0.00000 2.08691 ...
... only 12 components have been written...
Atom # 2
1.46148 0.01766 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00392 0.00000 ...
0.01766 0.09618 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00230 0.00000 ...
0.00000 0.00000 0.56647 0.00000 0.00000 -0.02261 0.00000 0.00000 0.00000 0.01245 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.60953 0.00000 0.00000 0.00050 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.56647 0.00000 0.00000 -0.02261 0.00000 0.00000 0.00000 -0.01245 ...
0.00000 0.00000 -0.02261 0.00000 0.00000 0.16733 0.00000 0.00000 0.00000 -0.00737 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00050 0.00000 0.00000 0.13812 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02261 0.00000 0.00000 0.16733 0.00000 0.00000 0.00000 0.00737 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08714 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.01245 0.00000 0.00000 -0.00737 0.00000 0.00000 0.00000 2.08691 0.00000 0.00000 ...
0.00392 -0.00230 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08525 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01245 0.00000 0.00000 0.00737 0.00000 0.00000 0.00000 2.08691 ...
... only 12 components have been written...
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
1.08845411245928E-27 2.36746653836790E-27 2.43066088920715E-27
5.86664356088981E-16 5.43159449810446E+00 1.49786964592023E+00
Reduced coordinates (xred)
6.23621083291139E-28 5.05882873419712E-28 3.18131319636734E-28
7.50000000000000E-01 2.50000000000000E-01 5.00000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.14777E-28 5.70355E-28 (free atoms)
-4.17334506827351E-28 -7.14777022916585E-28 -5.39294970791693E-28
4.17334506827351E-28 7.14777022916585E-28 5.39294970791693E-28
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.23117426778527E-27 -6.48326707615184E-43 4.53358362230515E-27
-3.23117426778526E-27 6.47562480568670E-43 -4.53358362230516E-27
Scale of Primitive Cell (acell) [bohr]
8.24493126037774E+00 8.24493126037774E+00 8.24493126037774E+00
Real space primitive translations (rprimd) [bohr]
-5.43159449810446E+00 5.43159449810446E+00 2.99573929184047E+00
5.43159449810446E+00 -5.43159449810446E+00 2.99573929184047E+00
5.43159449810446E+00 5.43159449810446E+00 -2.99573929184047E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.53523824124741E+02
Angles (23,13,12)= [degrees]
9.75862345389563E+01 9.75862345389563E+01 1.37388694375510E+02
Lengths [Bohr]
8.24493126037774E+00 8.24493126037774E+00 8.24493126037774E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-4.53941773133053E-04 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -4.53941773133043E-04 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -3.57816554803263E-04
Total energy (etotal) [Ha]= -1.38812042940927E+02
Difference of energy with previous step (new-old):
Absolute (Ha)= 5.06475E-03
Relative = 3.64857E-05
--- Iteration: (4/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
solver: {iscf: 17, nstep: 6, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -138.83164466374 -1.388E+02 4.393E-05 8.130E-01
ETOT 2 -138.81934465156 1.230E-02 1.692E-05 6.233E-02
ETOT 3 -138.81814270526 1.202E-03 6.726E-06 8.478E-03
ETOT 4 -138.81794153534 2.012E-04 3.877E-06 4.024E-04
ETOT 5 -138.81793543000 6.105E-06 9.219E-08 4.243E-05
ETOT 6 -138.81793566188 -2.319E-07 7.115E-08 8.978E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.67887619E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.67887619E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.52551546E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
density residual= 8.978E-07 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -5.5170456, 5.5170456, 3.0101970, ]
- [ 5.5170456, -5.5170456, 3.0101970, ]
- [ 5.5170456, 5.5170456, -3.0101970, ]
lattice_lengths: [ 8.36283, 8.36283, 8.36283, ]
lattice_angles: [ 97.444, 97.444, 137.806, ] # degrees, (23, 13, 12)
lattice_volume: 3.6649500E+02
convergence: {deltae: -2.319E-07, res2: 8.978E-07, residm: 7.115E-08, diffor: null, }
etotal : -1.38817936E+02
entropy : 0.00000000E+00
fermie : 2.32340904E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.67887619E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.67887619E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.52551546E-04, ]
pressure_GPa: 4.7890E+00
xred :
- [ 4.1427E-28, 3.3634E-28, 2.1352E-28, Sn]
- [ 7.5000E-01, 2.5000E-01, 5.0000E-01, Sn]
cartesian_forces: # hartree/bohr
- [ 6.18414937E-30, -7.54251744E-30, -2.51580370E-29, ]
- [ -6.18414937E-30, 7.54251744E-30, 2.51580370E-29, ]
force_length_stats: {min: 2.69825888E-29, max: 2.69825888E-29, mean: 2.69825888E-29, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.40000 11.66679468
2 2.40000 11.64776133
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 10.997617268537171
Compensation charge over fine fft grid = 10.997775120463100
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.29967 0.63858 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 ...
0.63858 1.36193 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00000 ...
0.00000 0.00000 0.15875 0.00000 0.00000 0.21264 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.15870 0.00000 0.00000 0.21258 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.15875 0.00000 0.00000 0.21264 0.00000 0.00000 0.00000 0.00002 ...
0.00000 0.00000 0.21264 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.21258 0.00000 0.00000 0.28427 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.21264 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01305 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -1.01264 0.00000 0.00000 ...
-0.00009 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01250 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -1.01264 ...
... only 12 components have been written...
Atom # 2
0.29967 0.63858 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 0.00000 ...
0.63858 1.36193 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00019 0.00000 ...
0.00000 0.00000 0.15875 0.00000 0.00000 0.21264 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.15870 0.00000 0.00000 0.21258 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.15875 0.00000 0.00000 0.21264 0.00000 0.00000 0.00000 -0.00002 ...
0.00000 0.00000 0.21264 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.21258 0.00000 0.00000 0.28427 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.21264 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 -0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01305 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -1.01264 0.00000 0.00000 ...
-0.00009 -0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01250 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -1.01264 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.42542 0.03368 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00412 0.00000 ...
0.03368 0.09090 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00232 0.00000 ...
0.00000 0.00000 0.56429 0.00000 0.00000 -0.02549 0.00000 0.00000 0.00000 -0.01315 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.60395 0.00000 0.00000 0.00872 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.56429 0.00000 0.00000 -0.02549 0.00000 0.00000 0.00000 0.01315 ...
0.00000 0.00000 -0.02549 0.00000 0.00000 0.15761 0.00000 0.00000 0.00000 0.00796 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00872 0.00000 0.00000 0.12546 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02549 0.00000 0.00000 0.15761 0.00000 0.00000 0.00000 -0.00796 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08681 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01315 0.00000 0.00000 0.00796 0.00000 0.00000 0.00000 2.08615 0.00000 0.00000 ...
0.00412 -0.00232 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08491 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.01315 0.00000 0.00000 -0.00796 0.00000 0.00000 0.00000 2.08615 ...
... only 12 components have been written...
Atom # 2
1.42542 0.03368 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00412 0.00000 ...
0.03368 0.09090 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00232 0.00000 ...
0.00000 0.00000 0.56429 0.00000 0.00000 -0.02549 0.00000 0.00000 0.00000 0.01315 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.60395 0.00000 0.00000 0.00872 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.56429 0.00000 0.00000 -0.02549 0.00000 0.00000 0.00000 -0.01315 ...
0.00000 0.00000 -0.02549 0.00000 0.00000 0.15761 0.00000 0.00000 0.00000 -0.00796 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00872 0.00000 0.00000 0.12546 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02549 0.00000 0.00000 0.15761 0.00000 0.00000 0.00000 0.00796 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08681 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.01315 0.00000 0.00000 -0.00796 0.00000 0.00000 0.00000 2.08615 0.00000 0.00000 ...
0.00412 -0.00232 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08491 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01315 0.00000 0.00000 0.00796 0.00000 0.00000 0.00000 2.08615 ...
... only 12 components have been written...
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
7.48017793197648E-28 1.60798417722276E-27 1.61674955122279E-27
-1.19443597301065E-15 5.51704561187479E+00 1.50509848813141E+00
Reduced coordinates (xred)
4.14274211525216E-28 3.36336992538469E-28 2.13520254876033E-28
7.50000000000000E-01 2.50000000000000E-01 5.00000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.51580E-29 1.55784E-29 (free atoms)
6.18414937106434E-30 -7.54251744100911E-30 -2.51580369983753E-29
-6.18414937106434E-30 7.54251744100911E-30 2.51580369983753E-29
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.51461293802434E-28 1.25570622641495E-44 -6.82364683016175E-29
-1.51461293802434E-28 -1.34667454955097E-45 6.82364683016175E-29
Scale of Primitive Cell (acell) [bohr]
8.36282669932335E+00 8.36282669932335E+00 8.36282669932335E+00
Real space primitive translations (rprimd) [bohr]
-5.51704561187479E+00 5.51704561187479E+00 3.01019697626281E+00
5.51704561187479E+00 -5.51704561187479E+00 3.01019697626281E+00
5.51704561187479E+00 5.51704561187479E+00 -3.01019697626281E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.66495001183711E+02
Angles (23,13,12)= [degrees]
9.74443860172497E+01 9.74443860172497E+01 1.37805785860555E+02
Lengths [Bohr]
8.36282669932335E+00 8.36282669932335E+00 8.36282669932335E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-1.67887619444704E-04 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -1.67887619444706E-04 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -1.52551546103261E-04
Total energy (etotal) [Ha]= -1.38817935661877E+02
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.89272E-03
Relative =-4.24502E-05
--- Iteration: (5/5) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 5, icycle: 1, }
solver: {iscf: 17, nstep: 6, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -138.82310636941 -1.388E+02 2.428E-05 3.140E-01
ETOT 2 -138.81803179610 5.075E-03 6.026E-06 2.418E-02
ETOT 3 -138.81753342984 4.984E-04 2.560E-06 3.375E-03
ETOT 4 -138.81744881993 8.461E-05 1.504E-06 1.667E-04
ETOT 5 -138.81744633231 2.488E-06 3.059E-08 1.756E-05
ETOT 6 -138.81744646273 -1.304E-07 2.439E-08 3.949E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.63933940E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.63933940E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.14087451E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
density residual= 3.949E-07 exceeds tolvrs= 1.000E-12
--- !ResultsGS
iteration_state: {dtset: 2, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ -5.5710046, 5.5710046, 3.0204059, ]
- [ 5.5710046, -5.5710046, 3.0204059, ]
- [ 5.5710046, 5.5710046, -3.0204059, ]
lattice_lengths: [ 8.43772, 8.43772, 8.43772, ]
lattice_angles: [ 97.362, 97.362, 138.049, ] # degrees, (23, 13, 12)
lattice_volume: 3.7496638E+02
convergence: {deltae: -1.304E-07, res2: 3.949E-07, residm: 2.439E-08, diffor: null, }
etotal : -1.38817446E+02
entropy : 0.00000000E+00
fermie : 2.22720799E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.63933940E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.63933940E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.14087451E-04, ]
pressure_GPa: -6.2957E+00
xred :
- [ 3.7991E-28, 3.1097E-28, 2.1584E-28, Sn]
- [ 7.5000E-01, 2.5000E-01, 5.0000E-01, Sn]
cartesian_forces: # hartree/bohr
- [ -1.45849230E-29, 3.54002984E-30, 3.34306715E-29, ]
- [ 1.45849230E-29, -3.54002984E-30, -3.34306715E-29, ]
force_length_stats: {min: 3.66450759E-29, max: 3.66450759E-29, mean: 3.66450759E-29, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.40000 11.66199019
2 2.40000 11.64131315
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 10.998084721274385
Compensation charge over fine fft grid = 10.998191331409569
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.29967 0.63863 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 ...
0.63863 1.36216 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00000 ...
0.00000 0.00000 0.15879 0.00000 0.00000 0.21267 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.15874 0.00000 0.00000 0.21260 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.15879 0.00000 0.00000 0.21267 0.00000 0.00000 0.00000 0.00002 ...
0.00000 0.00000 0.21267 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.21260 0.00000 0.00000 0.28427 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.21267 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01800 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -1.01755 0.00000 0.00000 ...
-0.00011 -0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01740 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -1.01755 ...
... only 12 components have been written...
Atom # 2
0.29967 0.63863 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 0.00000 ...
0.63863 1.36216 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00021 0.00000 ...
0.00000 0.00000 0.15879 0.00000 0.00000 0.21267 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.15874 0.00000 0.00000 0.21260 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.15879 0.00000 0.00000 0.21267 0.00000 0.00000 0.00000 -0.00002 ...
0.00000 0.00000 0.21267 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 0.00003 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.21260 0.00000 0.00000 0.28427 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.21267 0.00000 0.00000 0.28435 0.00000 0.00000 0.00000 -0.00003 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01800 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00002 0.00000 0.00000 0.00003 0.00000 0.00000 0.00000 -1.01755 0.00000 0.00000 ...
-0.00011 -0.00021 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -1.01740 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 -1.01755 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1
1.40189 0.04359 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00534 0.00000 ...
0.04359 0.08811 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00291 0.00000 ...
0.00000 0.00000 0.56338 0.00000 0.00000 -0.02743 0.00000 0.00000 0.00000 -0.01312 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.59886 0.00000 0.00000 0.01519 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.56338 0.00000 0.00000 -0.02743 0.00000 0.00000 0.00000 0.01312 ...
0.00000 0.00000 -0.02743 0.00000 0.00000 0.15205 0.00000 0.00000 0.00000 0.00800 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01519 0.00000 0.00000 0.11634 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02743 0.00000 0.00000 0.15205 0.00000 0.00000 0.00000 -0.00800 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08661 0.00000 0.00000 0.00000 ...
0.00000 0.00000 -0.01312 0.00000 0.00000 0.00800 0.00000 0.00000 0.00000 2.08600 0.00000 0.00000 ...
0.00534 -0.00291 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08501 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.01312 0.00000 0.00000 -0.00800 0.00000 0.00000 0.00000 2.08600 ...
... only 12 components have been written...
Atom # 2
1.40189 0.04359 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00534 0.00000 ...
0.04359 0.08811 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00291 0.00000 ...
0.00000 0.00000 0.56338 0.00000 0.00000 -0.02743 0.00000 0.00000 0.00000 0.01312 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.59886 0.00000 0.00000 0.01519 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.56338 0.00000 0.00000 -0.02743 0.00000 0.00000 0.00000 -0.01312 ...
0.00000 0.00000 -0.02743 0.00000 0.00000 0.15205 0.00000 0.00000 0.00000 -0.00800 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.01519 0.00000 0.00000 0.11634 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.02743 0.00000 0.00000 0.15205 0.00000 0.00000 0.00000 0.00800 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08661 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.01312 0.00000 0.00000 -0.00800 0.00000 0.00000 0.00000 2.08600 0.00000 0.00000 ...
0.00534 -0.00291 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.08501 0.00000 ...
0.00000 0.00000 0.00000 0.00000 -0.01312 0.00000 0.00000 0.00800 0.00000 0.00000 0.00000 2.08600 ...
... only 12 components have been written...
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
8.18406415859089E-28 1.58645998588147E-27 1.43481606016679E-27
-3.09252880296330E-16 5.57100462586321E+00 1.51020292505103E+00
Reduced coordinates (xred)
3.79905856704127E-28 3.10972726900507E-28 2.15837767444677E-28
7.50000000000000E-01 2.50000000000000E-01 5.00000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.34307E-29 2.11570E-29 (free atoms)
-1.45849229527743E-29 3.54002984290638E-30 3.34306715320650E-29
1.45849229527743E-29 -3.54002984290638E-30 -3.34306715320650E-29
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.01948391736579E-28 7.09764521405525E-45 1.62505346475528E-28
2.01948391736579E-28 2.65335179297404E-44 -1.62505346475528E-28
Scale of Primitive Cell (acell) [bohr]
8.43771512804914E+00 8.43771512804914E+00 8.43771512804914E+00
Real space primitive translations (rprimd) [bohr]
-5.57100462586321E+00 5.57100462586321E+00 3.02040585010206E+00
5.57100462586321E+00 -5.57100462586321E+00 3.02040585010206E+00
5.57100462586321E+00 5.57100462586321E+00 -3.02040585010205E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 3.74966381905284E+02
Angles (23,13,12)= [degrees]
9.73620579100935E+01 9.73620579100935E+01 1.38049467914902E+02
Lengths [Bohr]
8.43771512804914E+00 8.43771512804914E+00 8.43771512804914E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
2.63933940355635E-04 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 2.63933940355633E-04 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 1.14087450873410E-04
Total energy (etotal) [Ha]= -1.38817446462729E+02
Difference of energy with previous step (new-old):
Absolute (Ha)= 4.89199E-04
Relative = 3.52404E-06
fconv : WARNING -
ntime= 5 was not enough Broyd/MD steps to converge gradients:
max grad (force/stress) = 2.6393E-02 > tolmxf= 2.0000E-07 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 88.724E-11; max= 24.386E-09
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.750000000000 0.250000000000 0.500000000000
rms dE/dt= 2.7463E-28; max dE/dt= 5.0645E-28; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 -0.00000000000000 2.94804867695627 0.79916496828296
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.1157044E-29 3.3430672E-29 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.0879389E-27 1.7190741E-27 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 8.437715128049 8.437715128049 8.437715128049 bohr
= 4.465046538339 4.465046538339 4.465046538339 angstroms
Fermi (or HOMO) energy (hartree) = 0.22272 Average Vxc (hartree)= -0.37727
Eigenvalues (hartree) for nkpt= 8 k points:
kpt# 1, nband= 15, wtk= 0.11111, kpt= -0.0625 -0.0625 -0.1042 (reduced coord)
-0.59253 -0.59086 -0.58846 -0.58611 -0.58593 -0.58499 -0.58349 -0.58305
-0.58303 -0.58021 -0.16433 0.03682 0.16877 0.19373 0.36432
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, itime: 5, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.74304283450434E+01
hartree : 2.71457345888168E+01
xc : -1.52131931925195E+01
Ewald energy : -9.78817299086067E+01
psp_core : 5.64698474560746E+00
local_psp : -8.27947902200692E+01
spherical_terms : -3.15005621146239E+00
internal : -1.38816621853190E+02
'-kT*entropy' : -2.81581351624677E-18
total_energy : -1.38816621853190E+02
total_energy_eV : -3.77739238339563E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, itime: 5, icycle: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.12432930884210E+01
Ewald energy : -9.78817299086067E+01
psp_core : 5.64698474560746E+00
xc_dc : -2.27669933313881E+01
spherical_terms : -1.25724148799206E+01
internal : -1.38817446462729E+02
'-kT*entropy' : -2.81581351624677E-18
total_energy_dc : -1.38817446462729E+02
total_energy_dc_eV : -3.77741482216232E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.63933940E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.63933940E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.14087451E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.2957E+00 GPa]
- sigma(1 1)= 7.76520331E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.76520331E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.35656812E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell1 8.3814818713E+00 8.3814818713E+00 8.3814818713E+00 Bohr
acell2 8.4377151280E+00 8.4377151280E+00 8.4377151280E+00 Bohr
amu 1.18710000E+02
dilatmx 1.10000000E+00
ecut 9.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
etotal1 -1.3881814750E+02
etotal2 -1.3881744646E+02
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -1.4584922953E-29 3.5400298429E-30 3.3430671532E-29
1.4584922953E-29 -3.5400298429E-30 -3.3430671532E-29
- fftalg 512
ionmov 2
ixc 11
jdtset 1 2
kpt -6.25000000E-02 -6.25000000E-02 -1.04166667E-01
-6.25000000E-02 -6.25000000E-02 -4.37500000E-01
-2.08333333E-02 -3.54166667E-01 -1.45833333E-01
-1.87500000E-01 -1.87500000E-01 -3.12500000E-01
-2.08333333E-02 -3.54166667E-01 1.87500000E-01
-1.45833333E-01 -4.79166667E-01 3.12500000E-01
-1.04166667E-01 2.29166667E-01 -3.95833333E-01
-2.70833333E-01 3.95833333E-01 4.37500000E-01
kptrlatt 0 3 3 -3 0 -3 -4 -4 0
kptrlen 2.41884945E+01
P mkmem 8
natom 2
nband 15
ndtset 2
ngfft 27 27 27
ngfftdg 30 30 30
nkpt 8
nstep 6
nsym 16
ntime 5
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 0.000000
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
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
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
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
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
occopt 7
optcell 2
pawecutdg 1.20000000E+01 Hartree
prtden 0
prteig 0
prtwf 0
rprim1 -6.5961245777E-01 6.5961245777E-01 3.6030932699E-01
6.5961245777E-01 -6.5961245777E-01 3.6030932699E-01
6.5961245777E-01 6.5961245777E-01 -3.6030932699E-01
rprim2 -6.6025038074E-01 6.6025038074E-01 3.5796489977E-01
6.6025038074E-01 -6.6025038074E-01 3.5796489977E-01
6.6025038074E-01 6.6025038074E-01 -3.5796489977E-01
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 141
strten1 -2.9411412430E-06 -2.9411412430E-06 6.4003744016E-07
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 2.6393394036E-04 2.6393394036E-04 1.1408745087E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 1 0 1 0 0 -1 -1 -1
0 0 -1 1 1 1 0 -1 0 1 1 1 0 0 -1 -1 0 0
0 0 1 -1 -1 -1 1 0 0 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 0 -1 0 -1 0 0 1 1 1
0 -1 0 -1 0 0 0 0 -1 0 0 1 -1 -1 -1 0 1 0
-1 0 0 0 -1 0 1 1 1 -1 -1 -1 0 0 1 1 0 0
0 0 -1 1 1 1 -1 0 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 0 0 1 1 0 0 0 1 0 -1 -1 -1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
-0.2500000 0.2500000 0.5000000 -0.2500000 0.2500000 0.5000000
-0.2500000 0.2500000 0.5000000 -0.2500000 0.2500000 0.5000000
-0.2500000 0.2500000 0.5000000 -0.2500000 0.2500000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.0000000
0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 -0.0000000 0.0000000 0.0000000 0.0000000
-0.2500000 0.2500000 0.5000000 -0.2500000 0.2500000 0.5000000
tolmxf 2.00000000E-07
tolvrs 1.00000000E-12
tsmear 1.00000000E-03 Hartree
typat 1 1
useylm 1
wtk 0.11111 0.05556 0.22222 0.05556 0.11111 0.11111
0.22222 0.11111
xangst1 4.7757122343E-28 7.0727151036E-28 4.3233572722E-28
-6.3240564644E-16 2.9255719972E+00 7.9903802981E-01
xangst2 4.3308202264E-28 8.3951846687E-28 7.5927195756E-28
-1.6364957594E-16 2.9480486770E+00 7.9916496828E-01
xcart1 9.0247882124E-28 1.3365494562E-27 8.1699612191E-28
-1.1950734767E-15 5.5285298568E+00 1.5099630461E+00
xcart2 8.1840641586E-28 1.5864599859E-27 1.4348160602E-27
-3.0925288030E-16 5.5710046259E+00 1.5102029251E+00
xred 2.5614504370E-28 2.1688771434E-28 2.0249762011E-28
7.5000000000E-01 2.5000000000E-01 5.0000000000E-01
znucl 50.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [2] 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
-
- [3] 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
-
- [4] 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
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third 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/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 22.9 wall= 25.3
================================================================================
Calculation completed.
.Delivered 72 WARNINGs and 13 COMMENTs to log file.
+Overall time at end (sec) : cpu= 22.9 wall= 25.3
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