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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 19h01 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/libxc_t67/t67.abi
- output file -> t67.abo
- root for input files -> t67i
- root for output files -> t67o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/N.xml
DATASET 1 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 2 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 40 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 1
mpw = 1987 nfft = 36000 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 54 nfftf = 109350
================================================================================
P This job should need less than 32.453 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.154 Mbytes ; DEN or POT disk file : 0.836 Mbytes.
================================================================================
DATASET 2 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 2 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 40 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 1
mpw = 1987 nfft = 36000 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 54 nfftf = 109350
================================================================================
P This job should need less than 32.453 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.154 Mbytes ; DEN or POT disk file : 0.836 Mbytes.
================================================================================
DATASET 3 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 2 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 40 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 1
mpw = 1987 nfft = 36000 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 54 nfftf = 109350
================================================================================
P This job should need less than 32.453 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.154 Mbytes ; DEN or POT disk file : 0.836 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 9.4486306644E+00 7.5589045315E+00 7.5589045315E+00 Bohr
amu 1.40067400E+01
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 1.80000000E+01 Hartree
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 2
ionmov 2
istwfk 1
ixc1 -101130
ixc2 41
ixc3 -428
jdtset 1 2 3
kptns_hf2 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptns_hf3 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 7.55890453E+00
P mkmem 1
natom 2
nband 5
nbandhf 5
ndtset 3
ngfft 40 30 30
ngfftdg 54 45 45
nkpt 1
nkpthf 1
nstep 6
nsym 16
ntime 15
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000
optforces 1
pawecutdg 3.50000000E+01 Hartree
spgroup 123
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
tolmxf 2.00000000E-04
tolrff 1.00000000E-02
typat 1 1
usefock1 0
usefock2 1
usefock3 1
useylm 1
xangst1 -5.5000000000E-01 0.0000000000E+00 0.0000000000E+00
5.5000000000E-01 0.0000000000E+00 0.0000000000E+00
xangst2 -5.4150000000E-01 0.0000000000E+00 0.0000000000E+00
5.4150000000E-01 0.0000000000E+00 0.0000000000E+00
xangst3 -5.4150000000E-01 0.0000000000E+00 0.0000000000E+00
5.4150000000E-01 0.0000000000E+00 0.0000000000E+00
xcart1 -1.0393493731E+00 0.0000000000E+00 0.0000000000E+00
1.0393493731E+00 0.0000000000E+00 0.0000000000E+00
xcart2 -1.0232867010E+00 0.0000000000E+00 0.0000000000E+00
1.0232867010E+00 0.0000000000E+00 0.0000000000E+00
xcart3 -1.0232867010E+00 0.0000000000E+00 0.0000000000E+00
1.0232867010E+00 0.0000000000E+00 0.0000000000E+00
xred1 -1.1000000000E-01 0.0000000000E+00 0.0000000000E+00
1.1000000000E-01 0.0000000000E+00 0.0000000000E+00
xred2 -1.0830000000E-01 0.0000000000E+00 0.0000000000E+00
1.0830000000E-01 0.0000000000E+00 0.0000000000E+00
xred3 -1.0830000000E-01 0.0000000000E+00 0.0000000000E+00
1.0830000000E-01 0.0000000000E+00 0.0000000000E+00
znucl 7.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1987, }
cutoff_energies: {ecut: 18.0, pawecutdg: 35.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 9.4486307 0.0000000 0.0000000 G(1)= 0.1058354 0.0000000 0.0000000
R(2)= 0.0000000 7.5589045 0.0000000 G(2)= 0.0000000 0.1322943 0.0000000
R(3)= 0.0000000 0.0000000 7.5589045 G(3)= 0.0000000 0.0000000 0.1322943
Unit cell volume ucvol= 5.3986677E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 30 30
ecut(hartree)= 18.000 => boxcut(ratio)= 2.07807
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 45 45
ecut(hartree)= 35.000 => boxcut(ratio)= 2.14598
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/N.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/N.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/N.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.20000000
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 787 , AA= 0.19344E-02 BB= 0.13541E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.00599851
mmax= 787
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 683 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
6.17178082E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1987.000 1987.000
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/15) 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: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -20.071745183580 -2.007E+01 8.694E-03 1.196E+01 2.055E-01 2.055E-01
ETOT 2 -20.048983174286 2.276E-02 3.821E-06 1.402E+00 1.715E-01 3.397E-02
ETOT 3 -20.047262374353 1.721E-03 1.934E-05 1.481E-01 2.399E-02 9.982E-03
ETOT 4 -20.047115828479 1.465E-04 4.014E-06 7.746E-04 1.310E-02 3.116E-03
ETOT 5 -20.047116258213 -4.297E-07 5.727E-08 4.721E-05 2.945E-04 2.822E-03
ETOT 6 -20.047116315426 -5.721E-08 5.160E-10 1.276E-06 8.578E-05 2.907E-03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.07831417E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17965177E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.17965177E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
maximum force difference= 8.578E-05 exceeds tolrff*maxfor= 2.907E-05
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.4486307, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.5589045, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.5589045, ]
lattice_lengths: [ 9.44863, 7.55890, 7.55890, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3986677E+02
convergence: {deltae: -5.721E-08, res2: 1.276E-06, residm: 5.160E-10, diffor: 8.578E-05, }
etotal : -2.00471163E+01
entropy : 0.00000000E+00
fermie : -3.09449733E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.07831417E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.17965177E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.17965177E-04, ]
pressure_GPa: -4.3520E+00
xred :
- [ -1.1000E-01, 0.0000E+00, 0.0000E+00, N]
- [ 1.1000E-01, 0.0000E+00, 0.0000E+00, N]
cartesian_forces: # hartree/bohr
- [ -2.90742041E-03, 8.75450255E-25, 8.75450255E-25, ]
- [ 2.90742041E-03, -8.75450255E-25, -8.75450255E-25, ]
force_length_stats: {min: 2.90742041E-03, max: 2.90742041E-03, mean: 2.90742041E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.20000 2.64120843
2 1.20000 2.64120843
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.266978759468150
Compensation charge over fine fft grid = 0.266960455840495
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.68058 2.14772 0.00000 0.00000 0.00041 0.00000 0.00000 0.00315
2.14772 6.71824 0.00000 0.00000 0.00154 0.00000 0.00000 0.01076
0.00000 0.00000 -0.19366 0.00000 0.00000 -0.72464 0.00000 0.00000
0.00000 0.00000 0.00000 -0.19366 0.00000 0.00000 -0.72464 0.00000
0.00041 0.00154 0.00000 0.00000 -0.19473 0.00000 0.00000 -0.72844
0.00000 0.00000 -0.72464 0.00000 0.00000 -2.85934 0.00000 0.00000
0.00000 0.00000 0.00000 -0.72464 0.00000 0.00000 -2.85934 0.00000
0.00315 0.01076 0.00000 0.00000 -0.72844 0.00000 0.00000 -2.87302
Atom # 2
0.68058 2.14772 0.00000 0.00000 -0.00041 0.00000 0.00000 -0.00315
2.14772 6.71824 0.00000 0.00000 -0.00154 0.00000 0.00000 -0.01076
0.00000 0.00000 -0.19366 0.00000 0.00000 -0.72464 0.00000 0.00000
0.00000 0.00000 0.00000 -0.19366 0.00000 0.00000 -0.72464 0.00000
-0.00041 -0.00154 0.00000 0.00000 -0.19473 0.00000 0.00000 -0.72844
0.00000 0.00000 -0.72464 0.00000 0.00000 -2.85934 0.00000 0.00000
0.00000 0.00000 0.00000 -0.72464 0.00000 0.00000 -2.85934 0.00000
-0.00315 -0.01076 0.00000 0.00000 -0.72844 0.00000 0.00000 -2.87302
Augmentation waves occupancies Rhoij:
Atom # 1
1.95654 -0.02117 0.00000 0.00000 0.19951 0.00000 0.00000 -0.04442
-0.02117 0.00378 0.00000 0.00000 -0.07345 0.00000 0.00000 0.00520
0.00000 0.00000 1.43824 0.00000 0.00000 -0.05894 0.00000 0.00000
0.00000 0.00000 0.00000 1.43824 0.00000 0.00000 -0.05894 0.00000
0.19951 -0.07345 0.00000 0.00000 2.45752 0.00000 0.00000 -0.13113
0.00000 0.00000 -0.05894 0.00000 0.00000 0.00241 0.00000 0.00000
0.00000 0.00000 0.00000 -0.05894 0.00000 0.00000 0.00241 0.00000
-0.04442 0.00520 0.00000 0.00000 -0.13113 0.00000 0.00000 0.00829
Atom # 2
1.95654 -0.02117 0.00000 0.00000 -0.19951 0.00000 0.00000 0.04442
-0.02117 0.00378 0.00000 0.00000 0.07345 0.00000 0.00000 -0.00520
0.00000 0.00000 1.43824 0.00000 0.00000 -0.05894 0.00000 0.00000
0.00000 0.00000 0.00000 1.43824 0.00000 0.00000 -0.05894 0.00000
-0.19951 0.07345 0.00000 0.00000 2.45752 0.00000 0.00000 -0.13113
0.00000 0.00000 -0.05894 0.00000 0.00000 0.00241 0.00000 0.00000
0.00000 0.00000 0.00000 -0.05894 0.00000 0.00000 0.00241 0.00000
0.04442 -0.00520 0.00000 0.00000 -0.13113 0.00000 0.00000 0.00829
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.03934937308710E+00 0.00000000000000E+00 0.00000000000000E+00
1.03934937308710E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.10000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
1.10000000000000E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.90742E-03 1.67860E-03 (free atoms)
-2.90742040640122E-03 8.75450255101155E-25 8.75450255101155E-25
2.90742040640122E-03 -8.75450255101155E-25 -8.75450255101155E-25
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.74711416063069E-02 -6.61744490042422E-24 -6.61744490042422E-24
-2.74711416063069E-02 6.61744490042422E-24 6.61744490042422E-24
Total energy (etotal) [Ha]= -2.00471163154259E+01
--- Iteration: ( 2/15) 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: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -20.047128907438 -2.005E+01 1.531E-07 7.678E-03 1.484E-03 1.424E-03
ETOT 2 -20.047109691248 1.922E-05 3.622E-10 1.135E-03 5.231E-03 3.807E-03
ETOT 3 -20.047107636929 2.054E-06 1.641E-07 2.700E-05 1.888E-03 5.695E-03
ETOT 4 -20.047107618058 1.887E-08 6.444E-11 1.994E-06 1.903E-04 5.885E-03
ETOT 5 -20.047107609223 8.834E-09 3.757E-10 2.052E-07 8.453E-05 5.801E-03
ETOT 6 -20.047107607042 2.182E-09 1.877E-12 8.843E-09 1.017E-06 5.800E-03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.41545330E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.17553559E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.17553559E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.4486307, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.5589045, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.5589045, ]
lattice_lengths: [ 9.44863, 7.55890, 7.55890, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3986677E+02
convergence: {deltae: 2.182E-09, res2: 8.843E-09, residm: 1.877E-12, diffor: 1.017E-06, }
etotal : -2.00471076E+01
entropy : 0.00000000E+00
fermie : -3.09292489E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.41545330E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.17553559E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.17553559E-04, ]
pressure_GPa: -4.6745E+00
xred :
- [ -1.1031E-01, 1.1582E-25, 1.1582E-25, N]
- [ 1.1031E-01, -1.1582E-25, -1.1582E-25, N]
cartesian_forces: # hartree/bohr
- [ 5.79969941E-03, -4.37725128E-25, -4.37725128E-25, ]
- [ -5.79969941E-03, 4.37725128E-25, 4.37725128E-25, ]
force_length_stats: {min: 5.79969941E-03, max: 5.79969941E-03, mean: 5.79969941E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.20000 2.63824483
2 1.20000 2.63824483
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.265944592541317
Compensation charge over fine fft grid = 0.265945938687463
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.68061 2.14782 0.00000 0.00000 0.00041 0.00000 0.00000 0.00314
2.14782 6.71860 0.00000 0.00000 0.00154 0.00000 0.00000 0.01071
0.00000 0.00000 -0.19367 0.00000 0.00000 -0.72471 0.00000 0.00000
0.00000 0.00000 0.00000 -0.19367 0.00000 0.00000 -0.72471 0.00000
0.00041 0.00154 0.00000 0.00000 -0.19472 0.00000 0.00000 -0.72842
0.00000 0.00000 -0.72471 0.00000 0.00000 -2.85963 0.00000 0.00000
0.00000 0.00000 0.00000 -0.72471 0.00000 0.00000 -2.85963 0.00000
0.00314 0.01071 0.00000 0.00000 -0.72842 0.00000 0.00000 -2.87301
Atom # 2
0.68061 2.14782 0.00000 0.00000 -0.00041 0.00000 0.00000 -0.00314
2.14782 6.71860 0.00000 0.00000 -0.00154 0.00000 0.00000 -0.01071
0.00000 0.00000 -0.19367 0.00000 0.00000 -0.72471 0.00000 0.00000
0.00000 0.00000 0.00000 -0.19367 0.00000 0.00000 -0.72471 0.00000
-0.00041 -0.00154 0.00000 0.00000 -0.19472 0.00000 0.00000 -0.72842
0.00000 0.00000 -0.72471 0.00000 0.00000 -2.85963 0.00000 0.00000
0.00000 0.00000 0.00000 -0.72471 0.00000 0.00000 -2.85963 0.00000
-0.00314 -0.01071 0.00000 0.00000 -0.72842 0.00000 0.00000 -2.87301
Augmentation waves occupancies Rhoij:
Atom # 1
1.95378 -0.02068 0.00000 0.00000 0.19437 0.00000 0.00000 -0.04382
-0.02068 0.00375 0.00000 0.00000 -0.07319 0.00000 0.00000 0.00516
0.00000 0.00000 1.43465 0.00000 0.00000 -0.05860 0.00000 0.00000
0.00000 0.00000 0.00000 1.43465 0.00000 0.00000 -0.05860 0.00000
0.19437 -0.07319 0.00000 0.00000 2.44544 0.00000 0.00000 -0.13012
0.00000 0.00000 -0.05860 0.00000 0.00000 0.00239 0.00000 0.00000
0.00000 0.00000 0.00000 -0.05860 0.00000 0.00000 0.00239 0.00000
-0.04382 0.00516 0.00000 0.00000 -0.13012 0.00000 0.00000 0.00821
Atom # 2
1.95378 -0.02068 0.00000 0.00000 -0.19437 0.00000 0.00000 0.04382
-0.02068 0.00375 0.00000 0.00000 0.07319 0.00000 0.00000 -0.00516
0.00000 0.00000 1.43465 0.00000 0.00000 -0.05860 0.00000 0.00000
0.00000 0.00000 0.00000 1.43465 0.00000 0.00000 -0.05860 0.00000
-0.19437 0.07319 0.00000 0.00000 2.44544 0.00000 0.00000 -0.13012
0.00000 0.00000 -0.05860 0.00000 0.00000 0.00239 0.00000 0.00000
0.00000 0.00000 0.00000 -0.05860 0.00000 0.00000 0.00239 0.00000
0.04382 -0.00516 0.00000 0.00000 -0.13012 0.00000 0.00000 0.00821
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.04225679349350E+00 8.75450255101155E-25 8.75450255101155E-25
1.04225679349350E+00 -8.75450255101155E-25 -8.75450255101155E-25
Reduced coordinates (xred)
-1.10307708122971E-01 1.15817080563458E-25 1.15817080563458E-25
1.10307708122971E-01 -1.15817080563458E-25 -1.15817080563458E-25
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.79970E-03 3.34846E-03 (free atoms)
5.79969941156166E-03 -4.37725127550578E-25 -4.37725127550578E-25
-5.79969941156166E-03 4.37725127550578E-25 4.37725127550578E-25
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-5.47992177045478E-02 3.30872245021211E-24 3.30872245021211E-24
5.47992177045478E-02 -3.30872245021211E-24 -3.30872245021211E-24
Total energy (etotal) [Ha]= -2.00471076070416E+01
Difference of energy with previous step (new-old):
Absolute (Ha)= 8.70838E-06
Relative = 4.34396E-07
--- Iteration: ( 3/15) 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: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -20.047128803038 -2.005E+01 7.286E-08 3.274E-03 6.844E-04 5.115E-03
ETOT 2 -20.047119772733 9.030E-06 1.775E-10 4.604E-04 3.743E-03 1.373E-03
ETOT 3 -20.047119021119 7.516E-07 6.708E-08 1.601E-05 1.247E-03 1.256E-04
ETOT 4 -20.047119039019 -1.790E-08 7.760E-11 9.990E-07 1.668E-04 4.129E-05
ETOT 5 -20.047119039233 -2.136E-10 2.108E-10 7.146E-08 6.549E-05 2.420E-05
ETOT 6 -20.047119040698 -1.465E-09 2.672E-12 2.100E-09 2.117E-06 2.209E-05
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.19502513E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.18082257E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.18082257E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
maximum force difference= 2.117E-06 exceeds tolrff*maxfor= 2.209E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.4486307, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.5589045, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.5589045, ]
lattice_lengths: [ 9.44863, 7.55890, 7.55890, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3986677E+02
convergence: {deltae: -1.465E-09, res2: 2.100E-09, residm: 2.672E-12, diffor: 2.117E-06, }
etotal : -2.00471190E+01
entropy : 0.00000000E+00
fermie : -3.09410315E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.19502513E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.18082257E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.18082257E-04, ]
pressure_GPa: -4.4687E+00
xred :
- [ -1.1010E-01, 9.6481E-26, 9.6481E-26, N]
- [ 1.1010E-01, -9.6481E-26, -9.6481E-26, N]
cartesian_forces: # hartree/bohr
- [ 2.20854219E-05, 4.37725128E-25, 8.75450255E-25, ]
- [ -2.20854219E-05, -4.37725128E-25, -8.75450255E-25, ]
force_length_stats: {min: 2.20854219E-05, max: 2.20854219E-05, mean: 2.20854219E-05, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.20000 2.64023523
2 1.20000 2.64023523
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.266618940246383
Compensation charge over fine fft grid = 0.266622273765597
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.68059 2.14775 0.00000 0.00000 0.00041 0.00000 0.00000 0.00315
2.14775 6.71837 0.00000 0.00000 0.00154 0.00000 0.00000 0.01074
0.00000 0.00000 -0.19366 0.00000 0.00000 -0.72467 0.00000 0.00000
0.00000 0.00000 0.00000 -0.19366 0.00000 0.00000 -0.72467 0.00000
0.00041 0.00154 0.00000 0.00000 -0.19472 0.00000 0.00000 -0.72843
0.00000 0.00000 -0.72467 0.00000 0.00000 -2.85945 0.00000 0.00000
0.00000 0.00000 0.00000 -0.72467 0.00000 0.00000 -2.85945 0.00000
0.00315 0.01074 0.00000 0.00000 -0.72843 0.00000 0.00000 -2.87304
Atom # 2
0.68059 2.14775 0.00000 0.00000 -0.00041 0.00000 0.00000 -0.00315
2.14775 6.71837 0.00000 0.00000 -0.00154 0.00000 0.00000 -0.01074
0.00000 0.00000 -0.19366 0.00000 0.00000 -0.72467 0.00000 0.00000
0.00000 0.00000 0.00000 -0.19366 0.00000 0.00000 -0.72467 0.00000
-0.00041 -0.00154 0.00000 0.00000 -0.19472 0.00000 0.00000 -0.72843
0.00000 0.00000 -0.72467 0.00000 0.00000 -2.85945 0.00000 0.00000
0.00000 0.00000 0.00000 -0.72467 0.00000 0.00000 -2.85945 0.00000
-0.00315 -0.01074 0.00000 0.00000 -0.72843 0.00000 0.00000 -2.87304
Augmentation waves occupancies Rhoij:
Atom # 1
1.95561 -0.02101 0.00000 0.00000 0.19778 0.00000 0.00000 -0.04422
-0.02101 0.00377 0.00000 0.00000 -0.07336 0.00000 0.00000 0.00519
0.00000 0.00000 1.43704 0.00000 0.00000 -0.05882 0.00000 0.00000
0.00000 0.00000 0.00000 1.43704 0.00000 0.00000 -0.05882 0.00000
0.19778 -0.07336 0.00000 0.00000 2.45349 0.00000 0.00000 -0.13079
0.00000 0.00000 -0.05882 0.00000 0.00000 0.00241 0.00000 0.00000
0.00000 0.00000 0.00000 -0.05882 0.00000 0.00000 0.00241 0.00000
-0.04422 0.00519 0.00000 0.00000 -0.13079 0.00000 0.00000 0.00826
Atom # 2
1.95561 -0.02101 0.00000 0.00000 -0.19778 0.00000 0.00000 0.04422
-0.02101 0.00377 0.00000 0.00000 0.07336 0.00000 0.00000 -0.00519
0.00000 0.00000 1.43704 0.00000 0.00000 -0.05882 0.00000 0.00000
0.00000 0.00000 0.00000 1.43704 0.00000 0.00000 -0.05882 0.00000
-0.19778 0.07336 0.00000 0.00000 2.45349 0.00000 0.00000 -0.13079
0.00000 0.00000 -0.05882 0.00000 0.00000 0.00241 0.00000 0.00000
0.00000 0.00000 0.00000 -0.05882 0.00000 0.00000 0.00241 0.00000
0.04422 -0.00519 0.00000 0.00000 -0.13079 0.00000 0.00000 0.00826
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.04032019852609E+00 7.29288149279477E-25 7.29288149279477E-25
1.04032019852609E+00 -7.29288149279477E-25 -7.29288149279477E-25
Reduced coordinates (xred)
-1.10102747739166E-01 9.64806667733702E-26 9.64806667733702E-26
1.10102747739166E-01 -9.64806667733702E-26 -9.64806667733702E-26
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.20854E-05 1.27510E-05 (free atoms)
2.20854219099850E-05 4.37725127550578E-25 8.75450255101155E-25
-2.20854219099850E-05 -4.37725127550578E-25 -8.75450255101155E-25
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.08676994695519E-04 -3.30872245021211E-24 -6.61744490042422E-24
2.08676994695519E-04 3.30872245021211E-24 6.61744490042422E-24
Total energy (etotal) [Ha]= -2.00471190406975E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.14337E-05
Relative =-5.70339E-07
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 2.2085E-05 < tolmxf= 2.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 91.942E-14; max= 26.717E-13
reduced coordinates (array xred) for 2 atoms
-0.110102747739 0.000000000000 0.000000000000
0.110102747739 -0.000000000000 -0.000000000000
rms dE/dt= 1.2048E-04; max dE/dt= 2.0868E-04; dE/dt below (all hartree)
1 -0.000208676995 -0.000000000000 -0.000000000000
2 0.000208676995 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.55051373869583 0.00000000000000 0.00000000000000
2 0.55051373869583 -0.00000000000000 -0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00002208542191 0.00000000000000 0.00000000000000
2 -0.00002208542191 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.2751024E-05 2.2085422E-05 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00113567796108 0.00000000000000 0.00000000000000
2 -0.00113567796108 -0.00000000000000 -0.00000000000000
frms,max,avg= 6.5568398E-04 1.1356780E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.448630664428 7.558904531543 7.558904531543 bohr
= 5.000000000000 4.000000000000 4.000000000000 angstroms
prteigrs : about to open file t67o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.30941 Average Vxc (hartree)= -0.17710
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.96128 -0.42220 -0.34540 -0.34540 -0.30941
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.14246903647835E+01
hartree : 1.18010219224661E+01
xc : -5.25868370473092E+00
Ewald energy : -4.92075218255297E+00
psp_core : 1.14320443427590E-01
local_psp : -3.57457036657201E+01
spherical_terms : 2.53798340123622E+00
total_energy : -2.00471234210906E+01
total_energy_eV : -5.45509970700093E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, itime: 3, icycle: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -4.76738135008544E+00
Ewald energy : -4.92075218255297E+00
psp_core : 1.14320443427590E-01
xc_dc : -1.08972321302883E+01
spherical_terms : 4.23926178801629E-01
total_energy_dc : -2.00471190406975E+01
total_energy_dc_eV : -5.45509851503535E+02
...
rms coord change= 5.9321E-05 atom, delta coord (reduced):
1 -0.000102747739 0.000000000000 0.000000000000
2 0.000102747739 -0.000000000000 -0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.19502513E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.18082257E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.18082257E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.4687E+00 GPa]
- sigma(1 1)= 6.45798580E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.47409936E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.47409936E+00 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: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1987, }
cutoff_energies: {ecut: 18.0, pawecutdg: 35.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
PBE0 with alpha=0.25
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 9.4486307 0.0000000 0.0000000 G(1)= 0.1058354 0.0000000 0.0000000
R(2)= 0.0000000 7.5589045 0.0000000 G(2)= 0.0000000 0.1322943 0.0000000
R(3)= 0.0000000 0.0000000 7.5589045 G(3)= 0.0000000 0.0000000 0.1322943
Unit cell volume ucvol= 5.3986677E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 30 30
ecut(hartree)= 18.000 => boxcut(ratio)= 2.07807
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 45 45
ecut(hartree)= 35.000 => boxcut(ratio)= 2.14598
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/N.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/N.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/N.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.20000000
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 787 , AA= 0.19344E-02 BB= 0.13541E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.00599851
mmax= 787
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 683 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t67o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 1987.000 1987.000
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/15) 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: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -20.016883709889 -2.002E+01 9.300E-06 4.286E-01 2.650E-02 2.650E-02
ETOT 2 -20.015727983791 1.156E-03 2.065E-08 8.351E-02 3.571E-03 3.007E-02
ETOT 3 -20.015472436233 2.555E-04 4.326E-05 4.631E-03 3.306E-02 2.992E-03
ETOT 4 -20.015472379917 5.632E-08 3.285E-06 6.796E-04 3.705E-04 2.622E-03
ETOT 5 -20.015471932122 4.478E-07 1.287E-07 7.866E-05 2.815E-04 2.903E-03
ETOT 6 -20.015471815964 1.162E-07 8.828E-08 3.636E-05 1.283E-03 4.186E-03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.44933667E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.40049788E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.40049788E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
maximum force difference= 1.283E-03 exceeds tolrff*maxfor= 4.186E-05
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.4486307, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.5589045, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.5589045, ]
lattice_lengths: [ 9.44863, 7.55890, 7.55890, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3986677E+02
convergence: {deltae: 1.162E-07, res2: 3.636E-05, residm: 8.828E-08, diffor: 1.283E-03, }
etotal : -2.00154718E+01
entropy : 0.00000000E+00
fermie : -3.84858710E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.44933667E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.40049788E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.40049788E-04, ]
pressure_GPa: -4.1683E+00
xred :
- [ -1.0830E-01, 0.0000E+00, 0.0000E+00, N]
- [ 1.0830E-01, 0.0000E+00, 0.0000E+00, N]
cartesian_forces: # hartree/bohr
- [ -4.18601647E-03, -1.09431282E-25, -1.09431282E-25, ]
- [ 4.18601647E-03, 1.09431282E-25, 1.09431282E-25, ]
force_length_stats: {min: 4.18601647E-03, max: 4.18601647E-03, mean: 4.18601647E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.20000 2.67811857
2 1.20000 2.67811857
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.269704809331459
Compensation charge over fine fft grid = 0.269670094355141
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.66846 2.10951 0.00000 0.00000 0.00046 0.00000 0.00000 0.00331
2.10951 6.57688 0.00000 0.00000 0.00175 0.00000 0.00000 0.01138
0.00000 0.00000 -0.18438 0.00000 0.00000 -0.68204 0.00000 0.00000
0.00000 0.00000 0.00000 -0.18438 0.00000 0.00000 -0.68204 0.00000
0.00046 0.00175 0.00000 0.00000 -0.18523 0.00000 0.00000 -0.68284
0.00000 0.00000 -0.68204 0.00000 0.00000 -2.70407 0.00000 0.00000
0.00000 0.00000 0.00000 -0.68204 0.00000 0.00000 -2.70407 0.00000
0.00331 0.01138 0.00000 0.00000 -0.68284 0.00000 0.00000 -2.70764
Atom # 2
0.66846 2.10951 0.00000 0.00000 -0.00046 0.00000 0.00000 -0.00331
2.10951 6.57688 0.00000 0.00000 -0.00175 0.00000 0.00000 -0.01138
0.00000 0.00000 -0.18438 0.00000 0.00000 -0.68204 0.00000 0.00000
0.00000 0.00000 0.00000 -0.18438 0.00000 0.00000 -0.68204 0.00000
-0.00046 -0.00175 0.00000 0.00000 -0.18523 0.00000 0.00000 -0.68284
0.00000 0.00000 -0.68204 0.00000 0.00000 -2.70407 0.00000 0.00000
0.00000 0.00000 0.00000 -0.68204 0.00000 0.00000 -2.70407 0.00000
-0.00331 -0.01138 0.00000 0.00000 -0.68284 0.00000 0.00000 -2.70764
Augmentation waves occupancies Rhoij:
Atom # 1
2.08223 -0.04675 0.00000 0.00000 0.23844 0.00000 0.00000 -0.05143
-0.04675 0.00458 0.00000 0.00000 -0.07889 0.00000 0.00000 0.00626
0.00000 0.00000 1.48820 0.00000 0.00000 -0.06909 0.00000 0.00000
0.00000 0.00000 0.00000 1.48820 0.00000 0.00000 -0.06909 0.00000
0.23844 -0.07889 0.00000 0.00000 2.61280 0.00000 0.00000 -0.15130
0.00000 0.00000 -0.06909 0.00000 0.00000 0.00321 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06909 0.00000 0.00000 0.00321 0.00000
-0.05143 0.00626 0.00000 0.00000 -0.15130 0.00000 0.00000 0.01010
Atom # 2
2.08223 -0.04675 0.00000 0.00000 -0.23844 0.00000 0.00000 0.05143
-0.04675 0.00458 0.00000 0.00000 0.07889 0.00000 0.00000 -0.00626
0.00000 0.00000 1.48820 0.00000 0.00000 -0.06909 0.00000 0.00000
0.00000 0.00000 0.00000 1.48820 0.00000 0.00000 -0.06909 0.00000
-0.23844 0.07889 0.00000 0.00000 2.61280 0.00000 0.00000 -0.15130
0.00000 0.00000 -0.06909 0.00000 0.00000 0.00321 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06909 0.00000 0.00000 0.00321 0.00000
0.05143 -0.00626 0.00000 0.00000 -0.15130 0.00000 0.00000 0.01010
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.02328670095758E+00 0.00000000000000E+00 0.00000000000000E+00
1.02328670095758E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.08300000000000E-01 0.00000000000000E+00 0.00000000000000E+00
1.08300000000000E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.18602E-03 2.41680E-03 (free atoms)
-4.18601646946251E-03 -1.09431281887644E-25 -1.09431281887644E-25
4.18601646946251E-03 1.09431281887644E-25 1.09431281887644E-25
Gradient of E wrt nuclear positions in reduced coordinates (gred)
3.95521235751650E-02 8.27180612553028E-25 8.27180612553028E-25
-3.95521235751650E-02 -8.27180612553028E-25 -8.27180612553028E-25
Total energy (etotal) [Ha]= -2.00154718159640E+01
--- Iteration: ( 2/15) 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: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -20.015458843281 -2.002E+01 3.409E-07 1.406E-02 1.345E-02 9.266E-03
ETOT 2 -20.015452572564 6.271E-06 3.254E-10 3.117E-03 3.829E-03 5.437E-03
ETOT 3 -20.015444846439 7.726E-06 1.621E-06 1.328E-04 5.060E-03 1.050E-02
ETOT 4 -20.015445262016 -4.156E-07 1.593E-09 1.368E-04 9.924E-04 1.149E-02
ETOT 5 -20.015445416031 -1.540E-07 2.165E-09 1.669E-04 1.874E-04 1.168E-02
ETOT 6 -20.015444533228 8.828E-07 1.047E-07 4.502E-06 1.224E-03 1.045E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.01407241E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.40839204E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.40839204E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
maximum force difference= 1.224E-03 exceeds tolrff*maxfor= 1.045E-04
--- !ResultsGS
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.4486307, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.5589045, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.5589045, ]
lattice_lengths: [ 9.44863, 7.55890, 7.55890, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3986677E+02
convergence: {deltae: 8.828E-07, res2: 4.502E-06, residm: 1.047E-07, diffor: 1.224E-03, }
etotal : -2.00154445E+01
entropy : 0.00000000E+00
fermie : -3.84514397E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.01407241E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.40839204E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.40839204E-04, ]
pressure_GPa: -4.7376E+00
xred :
- [ -1.0874E-01, -1.4477E-26, -1.4477E-26, N]
- [ 1.0874E-01, 1.4477E-26, 1.4477E-26, N]
cartesian_forces: # hartree/bohr
- [ 1.04527160E-02, 2.18862564E-25, 0.00000000E+00, ]
- [ -1.04527160E-02, -2.18862564E-25, 0.00000000E+00, ]
force_length_stats: {min: 1.04527160E-02, max: 1.04527160E-02, mean: 1.04527160E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.20000 2.67815348
2 1.20000 2.67815348
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.268203414537461
Compensation charge over fine fft grid = 0.268122199556773
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.66850 2.10965 0.00000 0.00000 0.00046 0.00000 0.00000 0.00331
2.10965 6.57742 0.00000 0.00000 0.00174 0.00000 0.00000 0.01136
0.00000 0.00000 -0.18441 0.00000 0.00000 -0.68221 0.00000 0.00000
0.00000 0.00000 0.00000 -0.18441 0.00000 0.00000 -0.68221 0.00000
0.00046 0.00174 0.00000 0.00000 -0.18523 0.00000 0.00000 -0.68292
0.00000 0.00000 -0.68221 0.00000 0.00000 -2.70466 0.00000 0.00000
0.00000 0.00000 0.00000 -0.68221 0.00000 0.00000 -2.70466 0.00000
0.00331 0.01136 0.00000 0.00000 -0.68292 0.00000 0.00000 -2.70788
Atom # 2
0.66850 2.10965 0.00000 0.00000 -0.00046 0.00000 0.00000 -0.00331
2.10965 6.57742 0.00000 0.00000 -0.00174 0.00000 0.00000 -0.01136
0.00000 0.00000 -0.18441 0.00000 0.00000 -0.68221 0.00000 0.00000
0.00000 0.00000 0.00000 -0.18441 0.00000 0.00000 -0.68221 0.00000
-0.00046 -0.00174 0.00000 0.00000 -0.18523 0.00000 0.00000 -0.68292
0.00000 0.00000 -0.68221 0.00000 0.00000 -2.70466 0.00000 0.00000
0.00000 0.00000 0.00000 -0.68221 0.00000 0.00000 -2.70466 0.00000
-0.00331 -0.01136 0.00000 0.00000 -0.68292 0.00000 0.00000 -2.70788
Augmentation waves occupancies Rhoij:
Atom # 1
2.07715 -0.04584 0.00000 0.00000 0.23023 0.00000 0.00000 -0.05049
-0.04584 0.00452 0.00000 0.00000 -0.07838 0.00000 0.00000 0.00619
0.00000 0.00000 1.48246 0.00000 0.00000 -0.06855 0.00000 0.00000
0.00000 0.00000 0.00000 1.48246 0.00000 0.00000 -0.06855 0.00000
0.23023 -0.07838 0.00000 0.00000 2.59393 0.00000 0.00000 -0.14967
0.00000 0.00000 -0.06855 0.00000 0.00000 0.00317 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06855 0.00000 0.00000 0.00317 0.00000
-0.05049 0.00619 0.00000 0.00000 -0.14967 0.00000 0.00000 0.00996
Atom # 2
2.07715 -0.04584 0.00000 0.00000 -0.23023 0.00000 0.00000 0.05049
-0.04584 0.00452 0.00000 0.00000 0.07838 0.00000 0.00000 -0.00619
0.00000 0.00000 1.48246 0.00000 0.00000 -0.06855 0.00000 0.00000
0.00000 0.00000 0.00000 1.48246 0.00000 0.00000 -0.06855 0.00000
-0.23023 0.07838 0.00000 0.00000 2.59393 0.00000 0.00000 -0.14967
0.00000 0.00000 -0.06855 0.00000 0.00000 0.00317 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06855 0.00000 0.00000 0.00317 0.00000
0.05049 -0.00619 0.00000 0.00000 -0.14967 0.00000 0.00000 0.00996
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.02747271742704E+00 -1.09431281887644E-25 -1.09431281887644E-25
1.02747271742704E+00 1.09431281887644E-25 1.09431281887644E-25
Reduced coordinates (xred)
-1.08743028902084E-01 -1.44771350704323E-26 -1.44771350704323E-26
1.08743028902084E-01 1.44771350704323E-26 1.44771350704323E-26
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.04527E-02 6.03488E-03 (free atoms)
1.04527159574155E-02 2.18862563775289E-25 0.00000000000000E+00
-1.04527159574155E-02 -2.18862563775289E-25 0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-9.87638525217939E-02 -1.65436122510606E-24 -0.00000000000000E+00
9.87638525217939E-02 1.65436122510606E-24 -0.00000000000000E+00
Total energy (etotal) [Ha]= -2.00154445332277E+01
Difference of energy with previous step (new-old):
Absolute (Ha)= 2.72827E-05
Relative = 1.36308E-06
--- Iteration: ( 3/15) 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: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -20.015484183579 -2.002E+01 2.037E-07 6.950E-03 9.100E-03 1.353E-03
ETOT 2 -20.015479699205 4.484E-06 2.112E-10 1.514E-03 2.513E-03 3.865E-03
ETOT 3 -20.015476074475 3.625E-06 8.647E-07 7.517E-05 3.854E-03 1.154E-05
ETOT 4 -20.015476066326 8.148E-09 9.778E-09 4.163E-05 5.453E-04 5.337E-04
ETOT 5 -20.015475864652 2.017E-07 3.906E-08 7.436E-06 8.079E-04 2.742E-04
ETOT 6 -20.015475864072 5.796E-10 4.538E-09 5.660E-07 9.122E-05 1.830E-04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.64910214E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.43234232E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.43234232E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
maximum force difference= 9.122E-05 exceeds tolrff*maxfor= 1.830E-06
--- !ResultsGS
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.4486307, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.5589045, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.5589045, ]
lattice_lengths: [ 9.44863, 7.55890, 7.55890, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3986677E+02
convergence: {deltae: 5.796E-10, res2: 5.660E-07, residm: 4.538E-09, diffor: 9.122E-05, }
etotal : -2.00154759E+01
entropy : 0.00000000E+00
fermie : -3.84849470E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.64910214E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.43234232E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.43234232E-04, ]
pressure_GPa: -4.4267E+00
xred :
- [ -1.0843E-01, -6.1975E-27, -1.4477E-26, N]
- [ 1.0843E-01, 6.1975E-27, 1.4477E-26, N]
cartesian_forces: # hartree/bohr
- [ 1.82974670E-04, -2.18862564E-25, 0.00000000E+00, ]
- [ -1.82974670E-04, 2.18862564E-25, 0.00000000E+00, ]
force_length_stats: {min: 1.82974670E-04, max: 1.82974670E-04, mean: 1.82974670E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.20000 2.68522231
2 1.20000 2.68522231
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.269197113729579
Compensation charge over fine fft grid = 0.269222540092928
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.66848 2.10960 0.00000 0.00000 0.00046 0.00000 0.00000 0.00331
2.10960 6.57719 0.00000 0.00000 0.00175 0.00000 0.00000 0.01139
0.00000 0.00000 -0.18440 0.00000 0.00000 -0.68215 0.00000 0.00000
0.00000 0.00000 0.00000 -0.18440 0.00000 0.00000 -0.68215 0.00000
0.00046 0.00175 0.00000 0.00000 -0.18525 0.00000 0.00000 -0.68293
0.00000 0.00000 -0.68215 0.00000 0.00000 -2.70450 0.00000 0.00000
0.00000 0.00000 0.00000 -0.68215 0.00000 0.00000 -2.70450 0.00000
0.00331 0.01139 0.00000 0.00000 -0.68293 0.00000 0.00000 -2.70798
Atom # 2
0.66848 2.10960 0.00000 0.00000 -0.00046 0.00000 0.00000 -0.00331
2.10960 6.57719 0.00000 0.00000 -0.00175 0.00000 0.00000 -0.01139
0.00000 0.00000 -0.18440 0.00000 0.00000 -0.68215 0.00000 0.00000
0.00000 0.00000 0.00000 -0.18440 0.00000 0.00000 -0.68215 0.00000
-0.00046 -0.00175 0.00000 0.00000 -0.18525 0.00000 0.00000 -0.68293
0.00000 0.00000 -0.68215 0.00000 0.00000 -2.70450 0.00000 0.00000
0.00000 0.00000 0.00000 -0.68215 0.00000 0.00000 -2.70450 0.00000
-0.00331 -0.01139 0.00000 0.00000 -0.68293 0.00000 0.00000 -2.70798
Augmentation waves occupancies Rhoij:
Atom # 1
2.08077 -0.04646 0.00000 0.00000 0.23618 0.00000 0.00000 -0.05119
-0.04646 0.00457 0.00000 0.00000 -0.07876 0.00000 0.00000 0.00624
0.00000 0.00000 1.48657 0.00000 0.00000 -0.06892 0.00000 0.00000
0.00000 0.00000 0.00000 1.48657 0.00000 0.00000 -0.06892 0.00000
0.23618 -0.07876 0.00000 0.00000 2.60749 0.00000 0.00000 -0.15086
0.00000 0.00000 -0.06892 0.00000 0.00000 0.00320 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06892 0.00000 0.00000 0.00320 0.00000
-0.05119 0.00624 0.00000 0.00000 -0.15086 0.00000 0.00000 0.01007
Atom # 2
2.08077 -0.04646 0.00000 0.00000 -0.23618 0.00000 0.00000 0.05119
-0.04646 0.00457 0.00000 0.00000 0.07876 0.00000 0.00000 -0.00624
0.00000 0.00000 1.48657 0.00000 0.00000 -0.06892 0.00000 0.00000
0.00000 0.00000 0.00000 1.48657 0.00000 0.00000 -0.06892 0.00000
-0.23618 0.07876 0.00000 0.00000 2.60749 0.00000 0.00000 -0.15086
0.00000 0.00000 -0.06892 0.00000 0.00000 0.00320 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06892 0.00000 0.00000 0.00320 0.00000
0.05119 -0.00624 0.00000 0.00000 -0.15086 0.00000 0.00000 0.01007
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.02448371265037E+00 -4.68464712772670E-26 -1.09431281887644E-25
1.02448371265037E+00 4.68464712772670E-26 1.09431281887644E-25
Reduced coordinates (xred)
-1.08426686261248E-01 -6.19752122569894E-27 -1.44771350704323E-26
1.08426686261248E-01 6.19752122569894E-27 1.44771350704323E-26
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.82975E-04 1.05640E-04 (free atoms)
1.82974669783399E-04 -2.18862563775289E-25 0.00000000000000E+00
-1.82974669783399E-04 2.18862563775289E-25 0.00000000000000E+00
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.72886007572905E-03 1.65436122510606E-24 -0.00000000000000E+00
1.72886007572905E-03 -1.65436122510606E-24 -0.00000000000000E+00
Total energy (etotal) [Ha]= -2.00154758640722E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.13308E-05
Relative =-1.56533E-06
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 1.8297E-04 < tolmxf= 2.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.220E-10; max= 45.378E-10
reduced coordinates (array xred) for 2 atoms
-0.108426686261 -0.000000000000 -0.000000000000
0.108426686261 0.000000000000 0.000000000000
rms dE/dt= 9.9816E-04; max dE/dt= 1.7289E-03; dE/dt below (all hartree)
1 -0.001728860076 0.000000000000 0.000000000000
2 0.001728860076 -0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.54213343130624 -0.00000000000000 -0.00000000000000
2 0.54213343130624 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00018297466978 -0.00000000000000 0.00000000000000
2 -0.00018297466978 0.00000000000000 0.00000000000000
frms,max,avg= 1.0564047E-04 1.8297467E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00940893503218 -0.00000000000000 0.00000000000000
2 -0.00940893503218 0.00000000000000 0.00000000000000
frms,max,avg= 5.4322512E-03 9.4089350E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.448630664428 7.558904531543 7.558904531543 bohr
= 5.000000000000 4.000000000000 4.000000000000 angstroms
prteigrs : about to open file t67o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.38485 Average Vxc (hartree)= -0.13539
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.09218 -0.49977 -0.41425 -0.41425 -0.38485
--- !EnergyTerms
iteration_state : {dtset: 2, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.14243837543898E+01
hartree : 1.19289528063710E+01
xc : -5.16369874240743E+00
Ewald energy : -4.74166004228621E+00
psp_core : 1.14320443427590E-01
local_psp : -3.60113068690881E+01
spherical_terms : 2.43348371475943E+00
total_energy : -2.00155249348339E+01
total_energy_eV : -5.44650132161167E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, itime: 3, icycle: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -5.61058356012047E+00
Ewald energy : -4.74166004228621E+00
psp_core : 1.14320443427590E-01
xc_dc : -1.01084520744824E+01
spherical_terms : 3.30899369389248E-01
total_energy_dc : -2.00154758640723E+01
total_energy_dc_eV : -5.44648796877835E+02
...
rms coord change= 7.3142E-05 atom, delta coord (reduced):
1 -0.000126686261 -0.000000000000 -0.000000000000
2 0.000126686261 0.000000000000 0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.64910214E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.43234232E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.43234232E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.4267E+00 GPa]
- sigma(1 1)= 4.85182518E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.21409589E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.21409589E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 1, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 1987, }
cutoff_energies: {ecut: 18.0, pawecutdg: 35.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 9.4486307 0.0000000 0.0000000 G(1)= 0.1058354 0.0000000 0.0000000
R(2)= 0.0000000 7.5589045 0.0000000 G(2)= 0.0000000 0.1322943 0.0000000
R(3)= 0.0000000 0.0000000 7.5589045 G(3)= 0.0000000 0.0000000 0.1322943
Unit cell volume ucvol= 5.3986677E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 40 30 30
ecut(hartree)= 18.000 => boxcut(ratio)= 2.07807
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 54 45 45
ecut(hartree)= 35.000 => boxcut(ratio)= 2.14598
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/N.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/N.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/N.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.20000000
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 787 , AA= 0.19344E-02 BB= 0.13541E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.00599851
mmax= 787
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 683 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t67o_DS2_WFK
_setup2: Arith. and geom. avg. npw (full set) are 1987.000 1987.000
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 1, icycle: 1, }
solver: {iscf: 17, nstep: 6, nline: 4, wfoptalg: 10, }
tolerances: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -20.351392195485 -2.035E+01 2.484E-08 3.847E-03 5.924E-03 5.924E-03
ETOT 2 -20.351389265482 2.930E-06 2.054E-10 5.400E-04 5.335E-04 5.391E-03
ETOT 3 -20.351389223266 4.222E-08 1.370E-07 5.132E-05 1.625E-03 7.015E-03
ETOT 4 -20.351389386219 -1.630E-07 3.267E-08 4.294E-05 1.091E-04 6.906E-03
ETOT 5 -20.351389359982 2.624E-08 4.493E-09 7.585E-06 6.437E-06 6.900E-03
ETOT 6 -20.351389225958 1.340E-07 2.034E-09 3.408E-07 1.633E-04 7.063E-03
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.37334233E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.03263072E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.03263072E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
maximum force difference= 1.633E-04 exceeds tolrff*maxfor= 7.063E-05
--- !ResultsGS
iteration_state: {dtset: 3, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.4486307, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.5589045, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.5589045, ]
lattice_lengths: [ 9.44863, 7.55890, 7.55890, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3986677E+02
convergence: {deltae: 1.340E-07, res2: 3.408E-07, residm: 2.034E-09, diffor: 1.633E-04, }
etotal : -2.03513892E+01
entropy : 0.00000000E+00
fermie : -4.36016517E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.37334233E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.03263072E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.03263072E-03, ]
pressure_GPa: -2.9446E+01
xred :
- [ -1.0830E-01, 0.0000E+00, 0.0000E+00, N]
- [ 1.0830E-01, 0.0000E+00, 0.0000E+00, N]
cartesian_forces: # hartree/bohr
- [ -7.06323336E-03, 1.70986378E-27, 1.70986378E-27, ]
- [ 7.06323336E-03, -1.70986378E-27, -1.70986378E-27, ]
force_length_stats: {min: 7.06323336E-03, max: 7.06323336E-03, mean: 7.06323336E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.20000 2.68053585
2 1.20000 2.68053585
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.270454795452033
Compensation charge over fine fft grid = 0.270449875760692
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.66894 2.11091 0.00000 0.00000 0.00043 0.00000 0.00000 0.00320
2.11091 6.58123 0.00000 0.00000 0.00166 0.00000 0.00000 0.01106
0.00000 0.00000 -0.18614 0.00000 0.00000 -0.69002 0.00000 0.00000
0.00000 0.00000 0.00000 -0.18614 0.00000 0.00000 -0.69002 0.00000
0.00043 0.00166 0.00000 0.00000 -0.18695 0.00000 0.00000 -0.69063
0.00000 0.00000 -0.69002 0.00000 0.00000 -2.73966 0.00000 0.00000
0.00000 0.00000 0.00000 -0.69002 0.00000 0.00000 -2.73966 0.00000
0.00320 0.01106 0.00000 0.00000 -0.69063 0.00000 0.00000 -2.74238
Atom # 2
0.66894 2.11091 0.00000 0.00000 -0.00043 0.00000 0.00000 -0.00320
2.11091 6.58123 0.00000 0.00000 -0.00166 0.00000 0.00000 -0.01106
0.00000 0.00000 -0.18614 0.00000 0.00000 -0.69002 0.00000 0.00000
0.00000 0.00000 0.00000 -0.18614 0.00000 0.00000 -0.69002 0.00000
-0.00043 -0.00166 0.00000 0.00000 -0.18695 0.00000 0.00000 -0.69063
0.00000 0.00000 -0.69002 0.00000 0.00000 -2.73966 0.00000 0.00000
0.00000 0.00000 0.00000 -0.69002 0.00000 0.00000 -2.73966 0.00000
-0.00320 -0.01106 0.00000 0.00000 -0.69063 0.00000 0.00000 -2.74238
Augmentation waves occupancies Rhoij:
Atom # 1
2.08062 -0.04616 0.00000 0.00000 0.23810 0.00000 0.00000 -0.05170
-0.04616 0.00457 0.00000 0.00000 -0.07888 0.00000 0.00000 0.00624
0.00000 0.00000 1.48476 0.00000 0.00000 -0.06811 0.00000 0.00000
0.00000 0.00000 0.00000 1.48476 0.00000 0.00000 -0.06811 0.00000
0.23810 -0.07888 0.00000 0.00000 2.60703 0.00000 0.00000 -0.15014
0.00000 0.00000 -0.06811 0.00000 0.00000 0.00312 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06811 0.00000 0.00000 0.00312 0.00000
-0.05170 0.00624 0.00000 0.00000 -0.15014 0.00000 0.00000 0.01001
Atom # 2
2.08062 -0.04616 0.00000 0.00000 -0.23810 0.00000 0.00000 0.05170
-0.04616 0.00457 0.00000 0.00000 0.07888 0.00000 0.00000 -0.00624
0.00000 0.00000 1.48476 0.00000 0.00000 -0.06811 0.00000 0.00000
0.00000 0.00000 0.00000 1.48476 0.00000 0.00000 -0.06811 0.00000
-0.23810 0.07888 0.00000 0.00000 2.60703 0.00000 0.00000 -0.15014
0.00000 0.00000 -0.06811 0.00000 0.00000 0.00312 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06811 0.00000 0.00000 0.00312 0.00000
0.05170 -0.00624 0.00000 0.00000 -0.15014 0.00000 0.00000 0.01001
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.02328670095758E+00 0.00000000000000E+00 0.00000000000000E+00
1.02328670095758E+00 0.00000000000000E+00 0.00000000000000E+00
Reduced coordinates (xred)
-1.08300000000000E-01 0.00000000000000E+00 0.00000000000000E+00
1.08300000000000E-01 0.00000000000000E+00 0.00000000000000E+00
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.06323E-03 4.07796E-03 (free atoms)
-7.06323335748484E-03 1.70986377949444E-27 1.70986377949444E-27
7.06323335748484E-03 -1.70986377949444E-27 -1.70986377949444E-27
Gradient of E wrt nuclear positions in reduced coordinates (gred)
6.67378832915435E-02 -1.29246970711411E-26 -1.29246970711411E-26
-6.67378832915435E-02 1.29246970711411E-26 1.29246970711411E-26
Total energy (etotal) [Ha]= -2.03513892259579E+01
--- Iteration: ( 2/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 2, icycle: 1, }
solver: {iscf: 17, nstep: 6, nline: 4, wfoptalg: 10, }
tolerances: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -20.351354820288 -2.035E+01 1.046E-06 3.970E-02 2.390E-02 1.684E-02
ETOT 2 -20.351349315096 5.505E-06 1.041E-09 9.213E-03 8.803E-03 8.032E-03
ETOT 3 -20.351325360570 2.395E-05 5.318E-06 4.752E-04 8.656E-03 1.669E-02
ETOT 4 -20.351326322038 -9.615E-07 1.693E-08 4.153E-04 1.772E-03 1.846E-02
ETOT 5 -20.351326606558 -2.845E-07 3.224E-09 4.657E-04 2.374E-04 1.870E-02
ETOT 6 -20.351324264160 2.342E-06 1.417E-07 6.925E-05 1.344E-03 1.735E-02
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.02792366E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.03100297E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.03100297E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
maximum force difference= 1.344E-03 exceeds tolrff*maxfor= 1.735E-04
--- !ResultsGS
iteration_state: {dtset: 3, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.4486307, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.5589045, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.5589045, ]
lattice_lengths: [ 9.44863, 7.55890, 7.55890, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3986677E+02
convergence: {deltae: 2.342E-06, res2: 6.925E-05, residm: 1.417E-07, diffor: 1.344E-03, }
etotal : -2.03513243E+01
entropy : 0.00000000E+00
fermie : -4.35354589E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.02792366E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.03100297E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.03100297E-03, ]
pressure_GPa: -3.0303E+01
xred :
- [ -1.0905E-01, 2.2621E-28, 2.2621E-28, N]
- [ 1.0905E-01, -2.2621E-28, -2.2621E-28, N]
cartesian_forces: # hartree/bohr
- [ 1.73529019E-02, -4.37725128E-25, -4.37725128E-25, ]
- [ -1.73529019E-02, 4.37725128E-25, 4.37725128E-25, ]
force_length_stats: {min: 1.73529019E-02, max: 1.73529019E-02, mean: 1.73529019E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.20000 2.67728545
2 1.20000 2.67728545
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.267928733865401
Compensation charge over fine fft grid = 0.267849194921209
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.66899 2.11108 0.00000 0.00000 0.00043 0.00000 0.00000 0.00319
2.11108 6.58194 0.00000 0.00000 0.00165 0.00000 0.00000 0.01100
0.00000 0.00000 -0.18617 0.00000 0.00000 -0.69024 0.00000 0.00000
0.00000 0.00000 0.00000 -0.18617 0.00000 0.00000 -0.69024 0.00000
0.00043 0.00165 0.00000 0.00000 -0.18693 0.00000 0.00000 -0.69070
0.00000 0.00000 -0.69024 0.00000 0.00000 -2.74039 0.00000 0.00000
0.00000 0.00000 0.00000 -0.69024 0.00000 0.00000 -2.74039 0.00000
0.00319 0.01100 0.00000 0.00000 -0.69070 0.00000 0.00000 -2.74257
Atom # 2
0.66899 2.11108 0.00000 0.00000 -0.00043 0.00000 0.00000 -0.00319
2.11108 6.58194 0.00000 0.00000 -0.00165 0.00000 0.00000 -0.01100
0.00000 0.00000 -0.18617 0.00000 0.00000 -0.69024 0.00000 0.00000
0.00000 0.00000 0.00000 -0.18617 0.00000 0.00000 -0.69024 0.00000
-0.00043 -0.00165 0.00000 0.00000 -0.18693 0.00000 0.00000 -0.69070
0.00000 0.00000 -0.69024 0.00000 0.00000 -2.74039 0.00000 0.00000
0.00000 0.00000 0.00000 -0.69024 0.00000 0.00000 -2.74039 0.00000
-0.00319 -0.01100 0.00000 0.00000 -0.69070 0.00000 0.00000 -2.74257
Augmentation waves occupancies Rhoij:
Atom # 1
2.07210 -0.04467 0.00000 0.00000 0.22426 0.00000 0.00000 -0.05009
-0.04467 0.00448 0.00000 0.00000 -0.07803 0.00000 0.00000 0.00612
0.00000 0.00000 1.47514 0.00000 0.00000 -0.06721 0.00000 0.00000
0.00000 0.00000 0.00000 1.47514 0.00000 0.00000 -0.06721 0.00000
0.22426 -0.07803 0.00000 0.00000 2.57517 0.00000 0.00000 -0.14735
0.00000 0.00000 -0.06721 0.00000 0.00000 0.00306 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06721 0.00000 0.00000 0.00306 0.00000
-0.05009 0.00612 0.00000 0.00000 -0.14735 0.00000 0.00000 0.00977
Atom # 2
2.07210 -0.04467 0.00000 0.00000 -0.22426 0.00000 0.00000 0.05009
-0.04467 0.00448 0.00000 0.00000 0.07803 0.00000 0.00000 -0.00612
0.00000 0.00000 1.47514 0.00000 0.00000 -0.06721 0.00000 0.00000
0.00000 0.00000 0.00000 1.47514 0.00000 0.00000 -0.06721 0.00000
-0.22426 0.07803 0.00000 0.00000 2.57517 0.00000 0.00000 -0.14735
0.00000 0.00000 -0.06721 0.00000 0.00000 0.00306 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06721 0.00000 0.00000 0.00306 0.00000
0.05009 -0.00612 0.00000 0.00000 -0.14735 0.00000 0.00000 0.00977
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.03034993431506E+00 1.70986377949444E-27 1.70986377949444E-27
1.03034993431506E+00 -1.70986377949444E-27 -1.70986377949444E-27
Reduced coordinates (xred)
-1.09047540422347E-01 2.26205235475504E-28 2.26205235475504E-28
1.09047540422347E-01 -2.26205235475504E-28 -2.26205235475504E-28
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.73529E-02 1.00187E-02 (free atoms)
1.73529018988098E-02 -4.37725127550578E-25 -4.37725127550578E-25
-1.73529018988098E-02 4.37725127550578E-25 4.37725127550578E-25
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.63961160997909E-01 3.30872245021211E-24 3.30872245021211E-24
1.63961160997909E-01 -3.30872245021211E-24 -3.30872245021211E-24
Total energy (etotal) [Ha]= -2.03513242641599E+01
Difference of energy with previous step (new-old):
Absolute (Ha)= 6.49618E-05
Relative = 3.19201E-06
--- Iteration: ( 3/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 3, icycle: 1, }
solver: {iscf: 17, nstep: 6, nline: 4, wfoptalg: 10, }
tolerances: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -20.351420193390 -2.035E+01 5.976E-07 1.848E-02 1.763E-02 2.780E-04
ETOT 2 -20.351415842116 4.351E-06 5.570E-10 4.289E-03 5.984E-03 5.706E-03
ETOT 3 -20.351404955091 1.089E-05 2.609E-06 2.546E-04 6.331E-03 6.250E-04
ETOT 4 -20.351405329319 -3.742E-07 1.076E-08 2.154E-04 1.300E-03 1.925E-03
ETOT 5 -20.351404822703 5.066E-07 3.767E-09 1.294E-04 2.286E-04 1.696E-03
ETOT 6 -20.351404154553 6.682E-07 7.344E-08 1.448E-06 1.080E-03 6.157E-04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.63461908E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.03259563E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.03259563E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
maximum force difference= 1.080E-03 exceeds tolrff*maxfor= 6.157E-06
--- !ResultsGS
iteration_state: {dtset: 3, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.4486307, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.5589045, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.5589045, ]
lattice_lengths: [ 9.44863, 7.55890, 7.55890, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3986677E+02
convergence: {deltae: 6.682E-07, res2: 1.448E-06, residm: 7.344E-08, diffor: 1.080E-03, }
etotal : -2.03514042E+01
entropy : 0.00000000E+00
fermie : -4.35894277E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.63461908E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.03259563E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.03259563E-03, ]
pressure_GPa: -2.9702E+01
xred :
- [ -1.0852E-01, -1.6526E-26, -1.6526E-26, N]
- [ 1.0852E-01, 1.6526E-26, 1.6526E-26, N]
cartesian_forces: # hartree/bohr
- [ -6.15712499E-04, 8.75450255E-25, 8.75450255E-25, ]
- [ 6.15712499E-04, -8.75450255E-25, -8.75450255E-25, ]
force_length_stats: {min: 6.15712499E-04, max: 6.15712499E-04, mean: 6.15712499E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.20000 2.68280617
2 1.20000 2.68280617
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.269606313037085
Compensation charge over fine fft grid = 0.269667249386968
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.66896 2.11098 0.00000 0.00000 0.00043 0.00000 0.00000 0.00320
2.11098 6.58151 0.00000 0.00000 0.00166 0.00000 0.00000 0.01103
0.00000 0.00000 -0.18615 0.00000 0.00000 -0.69011 0.00000 0.00000
0.00000 0.00000 0.00000 -0.18615 0.00000 0.00000 -0.69011 0.00000
0.00043 0.00166 0.00000 0.00000 -0.18695 0.00000 0.00000 -0.69067
0.00000 0.00000 -0.69011 0.00000 0.00000 -2.73998 0.00000 0.00000
0.00000 0.00000 0.00000 -0.69011 0.00000 0.00000 -2.73998 0.00000
0.00320 0.01103 0.00000 0.00000 -0.69067 0.00000 0.00000 -2.74255
Atom # 2
0.66896 2.11098 0.00000 0.00000 -0.00043 0.00000 0.00000 -0.00320
2.11098 6.58151 0.00000 0.00000 -0.00166 0.00000 0.00000 -0.01103
0.00000 0.00000 -0.18615 0.00000 0.00000 -0.69011 0.00000 0.00000
0.00000 0.00000 0.00000 -0.18615 0.00000 0.00000 -0.69011 0.00000
-0.00043 -0.00166 0.00000 0.00000 -0.18695 0.00000 0.00000 -0.69067
0.00000 0.00000 -0.69011 0.00000 0.00000 -2.73998 0.00000 0.00000
0.00000 0.00000 0.00000 -0.69011 0.00000 0.00000 -2.73998 0.00000
-0.00320 -0.01103 0.00000 0.00000 -0.69067 0.00000 0.00000 -2.74255
Augmentation waves occupancies Rhoij:
Atom # 1
2.07813 -0.04572 0.00000 0.00000 0.23404 0.00000 0.00000 -0.05125
-0.04572 0.00455 0.00000 0.00000 -0.07865 0.00000 0.00000 0.00621
0.00000 0.00000 1.48191 0.00000 0.00000 -0.06785 0.00000 0.00000
0.00000 0.00000 0.00000 1.48191 0.00000 0.00000 -0.06785 0.00000
0.23404 -0.07865 0.00000 0.00000 2.59780 0.00000 0.00000 -0.14936
0.00000 0.00000 -0.06785 0.00000 0.00000 0.00311 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06785 0.00000 0.00000 0.00311 0.00000
-0.05125 0.00621 0.00000 0.00000 -0.14936 0.00000 0.00000 0.00994
Atom # 2
2.07813 -0.04572 0.00000 0.00000 -0.23404 0.00000 0.00000 0.05125
-0.04572 0.00455 0.00000 0.00000 0.07865 0.00000 0.00000 -0.00621
0.00000 0.00000 1.48191 0.00000 0.00000 -0.06785 0.00000 0.00000
0.00000 0.00000 0.00000 1.48191 0.00000 0.00000 -0.06785 0.00000
-0.23404 0.07865 0.00000 0.00000 2.59780 0.00000 0.00000 -0.14936
0.00000 0.00000 -0.06785 0.00000 0.00000 0.00311 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06785 0.00000 0.00000 0.00311 0.00000
0.05125 -0.00621 0.00000 0.00000 -0.14936 0.00000 0.00000 0.00994
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.02532999179532E+00 -1.24917658957851E-25 -1.24917658957851E-25
1.02532999179532E+00 1.24917658957851E-25 1.24917658957851E-25
Reduced coordinates (xred)
-1.08516252588371E-01 -1.65258945177283E-26 -1.65258945177283E-26
1.08516252588371E-01 1.65258945177283E-26 1.65258945177283E-26
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.15712E-04 3.55482E-04 (free atoms)
-6.15712499164077E-04 8.75450255101155E-25 8.75450255101155E-25
6.15712499164077E-04 -8.75450255101155E-25 -8.75450255101155E-25
Gradient of E wrt nuclear positions in reduced coordinates (gred)
5.81764000007343E-03 -6.61744490042422E-24 -6.61744490042422E-24
-5.81764000007343E-03 6.61744490042422E-24 6.61744490042422E-24
Total energy (etotal) [Ha]= -2.03514041545530E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.98904E-05
Relative =-3.92555E-06
--- Iteration: ( 4/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 4, icycle: 1, }
solver: {iscf: 17, nstep: 6, nline: 4, wfoptalg: 10, }
tolerances: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -20.351404220400 -2.035E+01 6.890E-10 1.834E-05 1.019E-03 4.033E-04
ETOT 2 -20.351404221138 -7.385E-10 1.454E-13 4.161E-06 2.147E-04 1.886E-04
ETOT 3 -20.351404207639 1.350E-08 1.470E-09 1.088E-07 1.409E-04 3.295E-04
ETOT 4 -20.351404207935 -2.964E-10 9.763E-12 5.717E-08 1.803E-05 3.475E-04
ETOT 5 -20.351404207782 1.538E-10 2.464E-12 2.013E-08 8.242E-06 3.393E-04
ETOT 6 -20.351404207461 3.202E-10 1.054E-11 2.699E-09 1.546E-05 3.238E-04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.66175060E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.03248667E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.03248667E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
maximum force difference= 1.546E-05 exceeds tolrff*maxfor= 3.238E-06
--- !ResultsGS
iteration_state: {dtset: 3, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.4486307, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.5589045, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.5589045, ]
lattice_lengths: [ 9.44863, 7.55890, 7.55890, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3986677E+02
convergence: {deltae: 3.202E-10, res2: 2.699E-09, residm: 1.054E-11, diffor: 1.546E-05, }
etotal : -2.03514042E+01
entropy : 0.00000000E+00
fermie : -4.35860863E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.66175060E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.03248667E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.03248667E-03, ]
pressure_GPa: -2.9726E+01
xred :
- [ -1.0853E-01, 9.3912E-26, 9.3912E-26, N]
- [ 1.0853E-01, -9.3912E-26, -9.3912E-26, N]
cartesian_forces: # hartree/bohr
- [ 3.23823593E-04, 1.36789102E-26, 1.36789102E-26, ]
- [ -3.23823593E-04, -1.36789102E-26, -1.36789102E-26, ]
force_length_stats: {min: 3.23823593E-04, max: 3.23823593E-04, mean: 3.23823593E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.20000 2.68268257
2 1.20000 2.68268257
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.269622338362111
Compensation charge over fine fft grid = 0.269624931096640
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.66896 2.11098 0.00000 0.00000 0.00043 0.00000 0.00000 0.00319
2.11098 6.58150 0.00000 0.00000 0.00166 0.00000 0.00000 0.01103
0.00000 0.00000 -0.18615 0.00000 0.00000 -0.69011 0.00000 0.00000
0.00000 0.00000 0.00000 -0.18615 0.00000 0.00000 -0.69011 0.00000
0.00043 0.00166 0.00000 0.00000 -0.18695 0.00000 0.00000 -0.69067
0.00000 0.00000 -0.69011 0.00000 0.00000 -2.73997 0.00000 0.00000
0.00000 0.00000 0.00000 -0.69011 0.00000 0.00000 -2.73997 0.00000
0.00319 0.01103 0.00000 0.00000 -0.69067 0.00000 0.00000 -2.74252
Atom # 2
0.66896 2.11098 0.00000 0.00000 -0.00043 0.00000 0.00000 -0.00319
2.11098 6.58150 0.00000 0.00000 -0.00166 0.00000 0.00000 -0.01103
0.00000 0.00000 -0.18615 0.00000 0.00000 -0.69011 0.00000 0.00000
0.00000 0.00000 0.00000 -0.18615 0.00000 0.00000 -0.69011 0.00000
-0.00043 -0.00166 0.00000 0.00000 -0.18695 0.00000 0.00000 -0.69067
0.00000 0.00000 -0.69011 0.00000 0.00000 -2.73997 0.00000 0.00000
0.00000 0.00000 0.00000 -0.69011 0.00000 0.00000 -2.73997 0.00000
-0.00319 -0.01103 0.00000 0.00000 -0.69067 0.00000 0.00000 -2.74252
Augmentation waves occupancies Rhoij:
Atom # 1
2.07791 -0.04568 0.00000 0.00000 0.23368 0.00000 0.00000 -0.05120
-0.04568 0.00454 0.00000 0.00000 -0.07862 0.00000 0.00000 0.00620
0.00000 0.00000 1.48170 0.00000 0.00000 -0.06782 0.00000 0.00000
0.00000 0.00000 0.00000 1.48170 0.00000 0.00000 -0.06782 0.00000
0.23368 -0.07862 0.00000 0.00000 2.59700 0.00000 0.00000 -0.14927
0.00000 0.00000 -0.06782 0.00000 0.00000 0.00310 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06782 0.00000 0.00000 0.00310 0.00000
-0.05120 0.00620 0.00000 0.00000 -0.14927 0.00000 0.00000 0.00993
Atom # 2
2.07791 -0.04568 0.00000 0.00000 -0.23368 0.00000 0.00000 0.05120
-0.04568 0.00454 0.00000 0.00000 0.07862 0.00000 0.00000 -0.00620
0.00000 0.00000 1.48170 0.00000 0.00000 -0.06782 0.00000 0.00000
0.00000 0.00000 0.00000 1.48170 0.00000 0.00000 -0.06782 0.00000
-0.23368 0.07862 0.00000 0.00000 2.59700 0.00000 0.00000 -0.14927
0.00000 0.00000 -0.06782 0.00000 0.00000 0.00310 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06782 0.00000 0.00000 0.00310 0.00000
0.05120 -0.00620 0.00000 0.00000 -0.14927 0.00000 0.00000 0.00993
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.02550200513402E+00 7.09874349935514E-25 7.09874349935513E-25
1.02550200513402E+00 -7.09874349935514E-25 -7.09874349935513E-25
Reduced coordinates (xred)
-1.08534457696054E-01 9.39123317371290E-26 9.39123317371290E-26
1.08534457696054E-01 -9.39123317371290E-26 -9.39123317371290E-26
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.23824E-04 1.86960E-04 (free atoms)
3.23823593097351E-04 1.36789102359555E-26 1.36789102359555E-26
-3.23823593097351E-04 -1.36789102359555E-26 -1.36789102359555E-26
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-3.05968953160495E-03 -1.03397576569128E-25 -1.03397576569128E-25
3.05968953160495E-03 1.03397576569128E-25 1.03397576569128E-25
Total energy (etotal) [Ha]= -2.03514042074614E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.29085E-08
Relative =-2.59975E-09
--- Iteration: ( 5/15) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 3, itime: 5, icycle: 1, }
solver: {iscf: 17, nstep: 6, nline: 4, wfoptalg: 10, }
tolerances: {tolrff: 1.00E-02, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -20.351404237102 -2.035E+01 8.242E-11 2.744E-06 1.916E-04 1.322E-04
ETOT 2 -20.351404237868 -7.656E-10 8.736E-14 6.328E-07 6.990E-05 2.021E-04
ETOT 3 -20.351404237781 8.712E-11 3.937E-10 3.785E-08 7.825E-05 1.239E-04
ETOT 4 -20.351404237754 2.647E-11 1.822E-12 3.091E-08 1.583E-05 1.080E-04
ETOT 5 -20.351404237590 1.639E-10 1.793E-12 1.267E-08 5.057E-06 1.131E-04
ETOT 6 -20.351404237540 5.035E-11 6.399E-12 2.202E-10 1.094E-05 1.240E-04
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.65413071E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.03250106E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.03250106E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
maximum force difference= 1.094E-05 exceeds tolrff*maxfor= 1.240E-06
--- !ResultsGS
iteration_state: {dtset: 3, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 9.4486307, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.5589045, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.5589045, ]
lattice_lengths: [ 9.44863, 7.55890, 7.55890, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 5.3986677E+02
convergence: {deltae: 5.035E-11, res2: 2.202E-10, residm: 6.399E-12, diffor: 1.094E-05, }
etotal : -2.03514042E+01
entropy : 0.00000000E+00
fermie : -4.35865210E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.65413071E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.03250106E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.03250106E-03, ]
pressure_GPa: -2.9719E+01
xred :
- [ -1.0853E-01, 9.6952E-26, 9.6952E-26, N]
- [ 1.0853E-01, -9.6952E-26, -9.6952E-26, N]
cartesian_forces: # hartree/bohr
- [ 1.24020133E-04, -3.41972756E-27, 3.41972756E-27, ]
- [ -1.24020133E-04, 3.41972756E-27, -3.41972756E-27, ]
force_length_stats: {min: 1.24020133E-04, max: 1.24020133E-04, mean: 1.24020133E-04, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.20000 2.68274815
2 1.20000 2.68274815
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.269643070871930
Compensation charge over fine fft grid = 0.269646362202939
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.66896 2.11097 0.00000 0.00000 0.00043 0.00000 0.00000 0.00319
2.11097 6.58149 0.00000 0.00000 0.00166 0.00000 0.00000 0.01103
0.00000 0.00000 -0.18615 0.00000 0.00000 -0.69011 0.00000 0.00000
0.00000 0.00000 0.00000 -0.18615 0.00000 0.00000 -0.69011 0.00000
0.00043 0.00166 0.00000 0.00000 -0.18695 0.00000 0.00000 -0.69067
0.00000 0.00000 -0.69011 0.00000 0.00000 -2.73996 0.00000 0.00000
0.00000 0.00000 0.00000 -0.69011 0.00000 0.00000 -2.73996 0.00000
0.00319 0.01103 0.00000 0.00000 -0.69067 0.00000 0.00000 -2.74251
Atom # 2
0.66896 2.11097 0.00000 0.00000 -0.00043 0.00000 0.00000 -0.00319
2.11097 6.58149 0.00000 0.00000 -0.00166 0.00000 0.00000 -0.01103
0.00000 0.00000 -0.18615 0.00000 0.00000 -0.69011 0.00000 0.00000
0.00000 0.00000 0.00000 -0.18615 0.00000 0.00000 -0.69011 0.00000
-0.00043 -0.00166 0.00000 0.00000 -0.18695 0.00000 0.00000 -0.69067
0.00000 0.00000 -0.69011 0.00000 0.00000 -2.73996 0.00000 0.00000
0.00000 0.00000 0.00000 -0.69011 0.00000 0.00000 -2.73996 0.00000
-0.00319 -0.01103 0.00000 0.00000 -0.69067 0.00000 0.00000 -2.74251
Augmentation waves occupancies Rhoij:
Atom # 1
2.07798 -0.04570 0.00000 0.00000 0.23380 0.00000 0.00000 -0.05121
-0.04570 0.00454 0.00000 0.00000 -0.07863 0.00000 0.00000 0.00620
0.00000 0.00000 1.48178 0.00000 0.00000 -0.06783 0.00000 0.00000
0.00000 0.00000 0.00000 1.48178 0.00000 0.00000 -0.06783 0.00000
0.23380 -0.07863 0.00000 0.00000 2.59726 0.00000 0.00000 -0.14929
0.00000 0.00000 -0.06783 0.00000 0.00000 0.00311 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06783 0.00000 0.00000 0.00311 0.00000
-0.05121 0.00620 0.00000 0.00000 -0.14929 0.00000 0.00000 0.00994
Atom # 2
2.07798 -0.04570 0.00000 0.00000 -0.23380 0.00000 0.00000 0.05121
-0.04570 0.00454 0.00000 0.00000 0.07863 0.00000 0.00000 -0.00620
0.00000 0.00000 1.48178 0.00000 0.00000 -0.06783 0.00000 0.00000
0.00000 0.00000 0.00000 1.48178 0.00000 0.00000 -0.06783 0.00000
-0.23380 0.07863 0.00000 0.00000 2.59726 0.00000 0.00000 -0.14929
0.00000 0.00000 -0.06783 0.00000 0.00000 0.00311 0.00000 0.00000
0.00000 0.00000 0.00000 -0.06783 0.00000 0.00000 0.00311 0.00000
0.05121 -0.00620 0.00000 0.00000 -0.14929 0.00000 0.00000 0.00994
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.02544271845216E+00 7.32852046653159E-25 7.32852046653159E-25
1.02544271845216E+00 -7.32852046653159E-25 -7.32852046653159E-25
Reduced coordinates (xred)
-1.08528183063891E-01 9.69521500893468E-26 9.69521500893468E-26
1.08528183063891E-01 -9.69521500893468E-26 -9.69521500893468E-26
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.24020E-04 7.16031E-05 (free atoms)
1.24020133131007E-04 -3.41972755898889E-27 3.41972755898889E-27
-1.24020133131007E-04 3.41972755898889E-27 -3.41972755898889E-27
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.17182043290810E-03 2.58493941422821E-26 -2.58493941422821E-26
1.17182043290810E-03 -2.58493941422821E-26 2.58493941422821E-26
Total energy (etotal) [Ha]= -2.03514042375400E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.00785E-08
Relative =-1.47796E-09
At Broyd/MD step 5, gradients are converged :
max grad (force/stress) = 1.2402E-04 < tolmxf= 2.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 21.742E-13; max= 63.986E-13
reduced coordinates (array xred) for 2 atoms
-0.108528183064 0.000000000000 0.000000000000
0.108528183064 -0.000000000000 -0.000000000000
rms dE/dt= 6.7655E-04; max dE/dt= 1.1718E-03; dE/dt below (all hartree)
1 -0.001171820433 0.000000000000 0.000000000000
2 0.001171820433 -0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 -0.54264091531946 0.00000000000000 0.00000000000000
2 0.54264091531946 -0.00000000000000 -0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00012402013313 -0.00000000000000 0.00000000000000
2 -0.00012402013313 0.00000000000000 -0.00000000000000
frms,max,avg= 7.1603057E-05 1.2402013E-04 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00637737112297 -0.00000000000000 0.00000000000000
2 -0.00637737112297 0.00000000000000 -0.00000000000000
frms,max,avg= 3.6819769E-03 6.3773711E-03 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 9.448630664428 7.558904531543 7.558904531543 bohr
= 5.000000000000 4.000000000000 4.000000000000 angstroms
prteigrs : about to open file t67o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.43587 Average Vxc (hartree)= -0.14946
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 5, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.14245 -0.55103 -0.46560 -0.46560 -0.43587
--- !EnergyTerms
iteration_state : {dtset: 3, itime: 5, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.14315815859456E+01
hartree : 1.19252539723639E+01
xc : -5.50164904058285E+00
Ewald energy : -4.75267326262227E+00
psp_core : 1.14320443427590E-01
local_psp : -3.60065474577977E+01
spherical_terms : 2.43830921837977E+00
total_energy : -2.03514045408860E+01
total_energy_eV : -5.53789881052196E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, itime: 5, icycle: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -6.12110697320696E+00
Ewald energy : -4.75267326262227E+00
psp_core : 1.14320443427590E-01
xc_dc : -9.93499292979355E+00
spherical_terms : 3.43048484655208E-01
total_energy_dc : -2.03514042375400E+01
total_energy_dc_eV : -5.53789872797731E+02
...
rms coord change= 1.3174E-04 atom, delta coord (reduced):
1 -0.000228183064 0.000000000000 0.000000000000
2 0.000228183064 -0.000000000000 -0.000000000000
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.65413071E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.03250106E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.03250106E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.9719E+01 GPa]
- sigma(1 1)= 2.84034284E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.03772247E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.03772247E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 9.4486306644E+00 7.5589045315E+00 7.5589045315E+00 Bohr
amu 1.40067400E+01
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 1.80000000E+01 Hartree
etotal1 -2.0047119041E+01
etotal2 -2.0015475864E+01
etotal3 -2.0351404238E+01
fcart1 2.2085421910E-05 4.3772512755E-25 8.7545025510E-25
-2.2085421910E-05 -4.3772512755E-25 -8.7545025510E-25
fcart2 1.8297466978E-04 -2.1886256378E-25 0.0000000000E+00
-1.8297466978E-04 2.1886256378E-25 0.0000000000E+00
fcart3 1.2402013313E-04 -3.4197275590E-27 3.4197275590E-27
-1.2402013313E-04 3.4197275590E-27 -3.4197275590E-27
- fftalg 512
getwfk1 0
getwfk2 1
getwfk3 2
ionmov 2
istwfk 1
ixc1 -101130
ixc2 41
ixc3 -428
jdtset 1 2 3
kptns_hf2 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptns_hf3 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 7.55890453E+00
P mkmem 1
natom 2
nband 5
nbandhf 5
ndtset 3
ngfft 40 30 30
ngfftdg 54 45 45
nkpt 1
nkpthf 1
nstep 6
nsym 16
ntime 15
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 2.000000
optforces 1
pawecutdg 3.50000000E+01 Hartree
spgroup 123
strten1 2.1950251279E-04 1.1808225706E-04 1.1808225706E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 1.6491021382E-04 1.4323423226E-04 1.4323423226E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 9.6541307085E-04 1.0325010556E-03 1.0325010556E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
tolmxf 2.00000000E-04
tolrff 1.00000000E-02
typat 1 1
usefock1 0
usefock2 1
usefock3 1
useylm 1
xangst1 -5.5051373870E-01 3.8592266709E-25 3.8592266709E-25
5.5051373870E-01 -3.8592266709E-25 -3.8592266709E-25
xangst2 -5.4213343131E-01 -2.4790084903E-26 -5.7908540282E-26
5.4213343131E-01 2.4790084903E-26 5.7908540282E-26
xangst3 -5.4264091532E-01 3.8780860036E-25 3.8780860036E-25
5.4264091532E-01 -3.8780860036E-25 -3.8780860036E-25
xcart1 -1.0403201985E+00 7.2928814928E-25 7.2928814928E-25
1.0403201985E+00 -7.2928814928E-25 -7.2928814928E-25
xcart2 -1.0244837127E+00 -4.6846471277E-26 -1.0943128189E-25
1.0244837127E+00 4.6846471277E-26 1.0943128189E-25
xcart3 -1.0254427185E+00 7.3285204665E-25 7.3285204665E-25
1.0254427185E+00 -7.3285204665E-25 -7.3285204665E-25
xred1 -1.1010274774E-01 9.6480666773E-26 9.6480666773E-26
1.1010274774E-01 -9.6480666773E-26 -9.6480666773E-26
xred2 -1.0842668626E-01 -6.1975212257E-27 -1.4477135070E-26
1.0842668626E-01 6.1975212257E-27 1.4477135070E-26
xred3 -1.0852818306E-01 9.6952150089E-26 9.6952150089E-26
1.0852818306E-01 -9.6952150089E-26 -9.6952150089E-26
znucl 7.00000
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- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [2] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [3] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [4] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
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Calculation completed.
.Delivered 160 WARNINGs and 4 COMMENTs to log file.
+Overall time at end (sec) : cpu= 29.2 wall= 33.7
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