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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 19h02 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutoparal_timages_01_MPI1/timages_01.abi
- output file -> timages_01_MPI1.abo
- root for input files -> timages_01_MPI1i
- root for output files -> timages_01_MPI1o
Symmetries : space group P1 (# 1); Bravais aP (primitive triclinic)
================================================================================
Values of the parameters that define the memory need of the present run
intxc = 0 ionmov = 2 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 80 mpssoang = 2 mqgrid = 5410
natom = 8 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 1 n1xccc = 1 ntypat = 3
occopt = 1 xclevel = 1
- mband = 10 mffmem = 1 mkmem = 1
mpw = 3654 nfft = 128000 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 120 nfftf = 349920
================================================================================
P This job should need less than 78.950 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.560 Mbytes ; DEN or POT disk file : 2.672 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 --------
- iomode 1
acell 1.9000000000E+01 9.4500000000E+00 9.4500000000E+00 Bohr
amu 1.59994000E+01 1.40067400E+01 1.00794000E+00
bandpp 10
cellcharge 1.00000000E+00
densfor_pred 6
ecut 2.00000000E+01 Hartree
- fftalg 512
iatfix 1 4
ionmov 2
istwfk 2
ixc 2
kptopt 0
P mkmem 1
natfix 2
natom 8
nband 10
ngfft 80 40 40
ngfftdg 120 54 54
nkpt 1
nstep 50
nsym 1
ntime 500
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
optforces 1
paral_kgb 1
pawecutdg 4.00000000E+01 Hartree
spgroup 1
toldff 5.00000000E-07
typat 1 3 3 2 3 3 3 3
useylm 1
wfoptalg 114
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-3.7590000000E-01 -2.8590000000E-01 8.7100000000E-01
-3.8440000000E-01 8.6760000000E-01 -2.8540000000E-01
4.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.3460000000E+00 -9.9790000000E-02 -9.5450000000E-01
4.3190000000E+00 -7.8670000000E-01 5.6700000000E-01
4.3410000000E+00 8.7360000000E-01 4.0230000000E-01
1.0280000000E+00 2.2700000000E-02 1.5680000000E-02
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-7.1034805335E-01 -5.4027270139E-01 1.6459514617E+00
-7.2641072548E-01 1.6395263929E+00 -5.3932783833E-01
7.5589045315E+00 0.0000000000E+00 0.0000000000E+00
8.2127497735E+00 -1.8857577080E-01 -1.8037435938E+00
8.1617271679E+00 -1.4866475487E+00 1.0714747173E+00
8.2033011429E+00 1.6508647497E+00 7.6023682326E-01
1.9426384646E+00 4.2896783217E-02 2.9630905764E-02
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-3.7386739650E-02 -5.7171714433E-02 1.7417475786E-01
-3.8232143446E-02 1.7349485639E-01 -5.7071728923E-02
3.9783708061E-01 0.0000000000E+00 0.0000000000E+00
4.3224998808E-01 -1.9955108021E-02 -1.9087233797E-01
4.2956458779E-01 -1.5731720092E-01 1.1338356797E-01
4.3175269173E-01 1.7469468251E-01 8.0448341086E-02
1.0224412972E-01 4.5393421393E-03 3.1355455835E-03
znucl 8.00000 7.00000 1.00000
================================================================================
chkinp: Checking input parameters for consistency.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 8, nkpt: 1, mband: 10, nsppol: 1, nspinor: 1, nspden: 1, mpw: 3654, }
cutoff_energies: {ecut: 20.0, pawecutdg: 40.0, }
electrons: {nelect: 1.60000000E+01, charge: 1.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 0, iscf: 17, paral_kgb: 1, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 19.0000000 0.0000000 0.0000000 G(1)= 0.0526316 0.0000000 0.0000000
R(2)= 0.0000000 9.4500000 0.0000000 G(2)= 0.0000000 0.1058201 0.0000000
R(3)= 0.0000000 0.0000000 9.4500000 G(3)= 0.0000000 0.0000000 0.1058201
Unit cell volume ucvol= 1.6967475E+03 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 80 40 40
ecut(hartree)= 20.000 => boxcut(ratio)= 2.09149
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 120 54 54
ecut(hartree)= 40.000 => boxcut(ratio)= 2.00709
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o_hard.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o_hard.paw
- oxygen - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.3.0
- 8.00000 6.00000 20090106 znucl, zion, pspdat
7 2 1 0 489 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.11262345
5 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 489 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 548 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 506 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 613 , AA= 0.30984E-03 BB= 0.16949E-01
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size= 608 , AA= 0.30984E-03 BB= 0.16949E-01
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 5
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/7n.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/7n.paw
- nitrogen - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.3.0
- 7.00000 5.00000 20090106 znucl, zion, pspdat
7 2 1 0 481 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.11028687
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 481 , AA= 0.35411E-03 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 540 , AA= 0.35411E-03 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 507 , AA= 0.35411E-03 BB= 0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 605 , AA= 0.35411E-03 BB= 0.16949E-01
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 3 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/1h.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/1h.paw
- hydrogen - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.3.0
- 1.00000 1.00000 20090106 znucl, zion, pspdat
7 2 0 0 347 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw4
basis_size (lnmax)= 1 (lmn_size= 1), orbitals= 0
Spheres core radius: rc_sph= 0.79976805
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 347 , AA= 0.24788E-02 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 344 , AA= 0.24788E-02 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 490 , AA= 0.24788E-02 BB= 0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 492 , AA= 0.24788E-02 BB= 0.16949E-01
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 3
Radial grid used for pseudo valence density is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
1.09721832E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 7307.000 7307.000
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: ( 1/500) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 5.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -29.604952999943 -2.960E+01 1.915E-04 4.101E+01 6.455E-02 6.455E-02
ETOT 2 -29.480665379290 1.243E-01 4.029E-07 1.170E+01 7.498E-02 1.254E-02
ETOT 3 -29.460748912197 1.992E-02 3.981E-07 1.156E+00 1.786E-02 1.768E-02
ETOT 4 -29.451136430476 9.612E-03 7.845E-06 1.602E-01 4.789E-03 1.312E-02
ETOT 5 -29.448536528174 2.600E-03 1.159E-05 7.648E-02 1.349E-03 1.220E-02
ETOT 6 -29.445342736846 3.194E-03 2.477E-05 3.250E-02 2.677E-03 9.524E-03
ETOT 7 -29.444151830178 1.191E-03 3.522E-06 2.143E-02 1.980E-03 7.544E-03
ETOT 8 -29.443644868618 5.070E-04 9.814E-07 1.361E-02 1.390E-03 6.154E-03
ETOT 9 -29.443493080277 1.518E-04 3.593E-07 6.409E-03 1.933E-03 4.221E-03
ETOT 10 -29.443563100172 -7.002E-05 8.653E-08 2.473E-03 1.656E-03 2.565E-03
ETOT 11 -29.443884728852 -3.216E-04 7.870E-07 2.424E-04 1.885E-03 6.804E-04
ETOT 12 -29.443907643490 -2.291E-05 1.146E-07 2.770E-04 1.614E-04 8.418E-04
ETOT 13 -29.444015232403 -1.076E-04 1.313E-06 1.677E-05 7.272E-04 2.111E-04
ETOT 14 -29.444023680083 -8.448E-06 1.426E-07 7.968E-06 9.198E-05 1.950E-04
ETOT 15 -29.444029170826 -5.491E-06 1.151E-07 3.999E-06 4.486E-05 1.921E-04
ETOT 16 -29.444030655348 -1.485E-06 1.143E-08 2.600E-06 2.580E-05 1.871E-04
ETOT 17 -29.444032103825 -1.448E-06 7.073E-09 1.535E-06 9.821E-06 1.849E-04
ETOT 18 -29.444033032740 -9.289E-07 1.271E-09 7.774E-07 1.084E-05 1.887E-04
ETOT 19 -29.444033815674 -7.829E-07 1.279E-08 2.934E-07 1.311E-05 1.835E-04
ETOT 20 -29.444033982097 -1.664E-07 1.117E-09 1.181E-07 8.178E-06 1.862E-04
ETOT 21 -29.444034152298 -1.702E-07 2.972E-09 1.204E-08 4.094E-06 1.869E-04
ETOT 22 -29.444034163923 -1.162E-08 3.140E-10 2.142E-09 2.876E-06 1.867E-04
ETOT 23 -29.444034167214 -3.292E-09 2.811E-10 3.418E-10 1.209E-06 1.866E-04
ETOT 24 -29.444034167413 -1.983E-10 4.579E-12 8.332E-11 4.087E-07 1.867E-04
ETOT 25 -29.444034167434 -2.108E-11 6.985E-13 1.707E-11 2.800E-07 1.867E-04
At SCF step 25, forces are converged :
for the second time, max diff in force= 2.800E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.12961526E-04 sigma(3 2)= -1.64531688E-06
sigma(2 2)= 1.50225495E-05 sigma(3 1)= -9.32003992E-07
sigma(3 3)= 1.57480888E-05 sigma(2 1)= -7.44590329E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 19.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 9.4500000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.4500000, ]
lattice_lengths: [ 19.00000, 9.45000, 9.45000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.6967475E+03
convergence: {deltae: -2.108E-11, res2: 1.707E-11, residm: 6.985E-13, diffor: 2.800E-07, }
etotal : -2.94440342E+01
entropy : 0.00000000E+00
fermie : -1.62396837E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.12961526E-04, -7.44590329E-07, -9.32003992E-07, ]
- [ -7.44590329E-07, 1.50225495E-05, -1.64531688E-06, ]
- [ -9.32003992E-07, -1.64531688E-06, 1.57480888E-05, ]
pressure_GPa: -1.4096E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.7387E-02, -5.7172E-02, 1.7417E-01, H]
- [ -3.8232E-02, 1.7349E-01, -5.7072E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.3225E-01, -1.9955E-02, -1.9087E-01, H]
- [ 4.2956E-01, -1.5732E-01, 1.1338E-01, H]
- [ 4.3175E-01, 1.7469E-01, 8.0448E-02, H]
- [ 1.0224E-01, 4.5393E-03, 3.1355E-03, H]
cartesian_forces: # hartree/bohr
- [ 1.38488477E-02, -1.73961333E-04, -3.37833522E-04, ]
- [ -9.32018600E-05, 2.26262262E-05, 8.01092838E-05, ]
- [ -5.95788859E-05, 2.14079152E-05, 3.78046727E-05, ]
- [ -1.39808182E-02, 2.96535542E-05, 3.94312211E-04, ]
- [ 8.49994219E-05, -2.17185754E-05, -1.48611349E-04, ]
- [ 2.00585686E-05, -2.91440704E-05, -1.65062689E-05, ]
- [ 1.21148519E-04, 1.86745416E-04, 3.10227082E-05, ]
- [ 5.85447298E-05, -3.56091328E-05, -4.02977348E-05, ]
force_length_stats: {min: 3.90407470E-05, max: 1.39864091E-02, mean: 3.56937893E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.35670778
2 0.79977 0.31895570
3 0.79977 0.31946412
4 1.11029 2.25998802
5 0.79977 0.35379355
6 0.79977 0.34859961
7 0.79977 0.34978171
8 0.79977 0.28461278
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.223533507216766
Compensation charge over fine fft grid = 1.223548286380093
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.10698 1.76336 -0.00276 -0.00275 -0.00055 -0.00415 -0.00414 -0.00084
1.76336 2.80845 -0.00419 -0.00418 -0.00084 -0.00632 -0.00630 -0.00128
-0.00276 -0.00419 -0.48672 0.00421 0.00175 -0.55328 0.00564 0.00234
-0.00275 -0.00418 0.00421 -0.48677 0.00173 0.00564 -0.55334 0.00232
-0.00055 -0.00084 0.00175 0.00173 -0.48946 0.00234 0.00232 -0.55694
-0.00415 -0.00632 -0.55328 0.00564 0.00234 -0.58746 0.00752 0.00312
-0.00414 -0.00630 0.00564 -0.55334 0.00232 0.00752 -0.58754 0.00309
-0.00084 -0.00128 0.00234 0.00232 -0.55694 0.00312 0.00309 -0.59234
Atom # 8
-0.04873
Augmentation waves occupancies Rhoij:
Atom # 1
2.36995 -0.22592 0.12204 0.12179 0.01847 -0.07896 -0.07876 -0.01519
-0.22592 0.03356 -0.07110 -0.07090 -0.01405 0.00193 0.00195 0.00053
0.12204 -0.07110 1.08202 -0.15186 -0.06311 -0.02617 0.10297 0.04233
0.12179 -0.07090 -0.15186 1.08383 -0.06244 0.10297 -0.02736 0.04191
0.01847 -0.01405 -0.06311 -0.06244 1.17036 0.04229 0.04187 -0.09260
-0.07896 0.00193 -0.02617 0.10297 0.04229 0.01548 0.00184 0.00139
-0.07876 0.00195 0.10297 -0.02736 0.04187 0.00184 0.01546 0.00140
-0.01519 0.00053 0.04233 0.04191 -0.09260 0.00139 0.00140 0.01296
Atom # 8
1.40452
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-7.10348053351713E-01 -5.40272701392005E-01 1.64595146174340E+00
-7.26410725481241E-01 1.63952639289158E+00 -5.39327838325563E-01
7.55890453154257E+00 0.00000000000000E+00 0.00000000000000E+00
8.21274977352101E+00 -1.88575770800658E-01 -1.80374359383935E+00
8.16172716793309E+00 -1.48664754874114E+00 1.07147471734616E+00
8.20330114285658E+00 1.65086474968890E+00 7.60236823259894E-01
1.94263846460644E+00 4.28967832165041E-02 2.96309057636469E-02
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-3.73867396500902E-02 -5.71717144330164E-02 1.74174757856444E-01
-3.82321434463811E-02 1.73494856390643E-01 -5.70717289233400E-02
3.97837080607504E-01 0.00000000000000E+00 0.00000000000000E+00
4.32249988080053E-01 -1.99551080212336E-02 -1.90872337972418E-01
4.29564587785952E-01 -1.57317200924988E-01 1.13383567973139E-01
4.31752691729294E-01 1.74694682506762E-01 8.04483410857031E-02
1.02244129716128E-01 4.53934213931260E-03 3.13554558345470E-03
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.86745E-04 7.78859E-05 (free atoms)
1.38488477318009E-02 -1.73961333264890E-04 -3.37833522489964E-04
-9.32018599635111E-05 2.26262262492229E-05 8.01092838039317E-05
-5.95788859153507E-05 2.14079152113191E-05 3.78046726560681E-05
-1.39808182255485E-02 2.96535542195835E-05 3.94312210923231E-04
8.49994219245294E-05 -2.17185754241482E-05 -1.48611349370566E-04
2.00585686308381E-05 -2.91440704205605E-05 -1.65062688566898E-05
1.21148519225794E-04 1.86745416245050E-04 3.10227081654034E-05
5.85447298453574E-05 -3.56091328155765E-05 -4.02977348314148E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.63128106904217E-01 1.64393459935321E-03 3.19252678753016E-03
1.77083533930671E-03 -2.13817838055156E-04 -7.57032731947154E-04
1.13199883239166E-03 -2.02304798746966E-04 -3.57254156599844E-04
2.65635546285422E-01 -2.80226087375064E-04 -3.72625039322453E-03
-1.61498901656606E-03 2.05240537758200E-04 1.40437725155184E-03
-3.81112803985923E-04 2.75411465474297E-04 1.55984240695719E-04
-2.30182186529008E-03 -1.76474418351572E-03 -2.93164592163062E-04
-1.11234986706179E-03 3.36506305107198E-04 3.80813594156870E-04
Total energy (etotal) [Ha]= -2.94440341674336E+01
--- Iteration: ( 2/500) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 5.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -29.444034262154 -2.944E+01 6.598E-12 1.826E-06 6.460E-05 1.221E-04
ETOT 2 -29.444034259350 2.804E-09 3.469E-13 6.630E-07 2.632E-05 9.656E-05
ETOT 3 -29.444034257961 1.389E-09 5.521E-14 1.813E-08 9.659E-06 1.052E-04
ETOT 4 -29.444034257964 -3.229E-12 2.230E-14 1.506E-09 1.227E-06 1.040E-04
ETOT 5 -29.444034257974 -9.624E-12 2.500E-14 2.848E-10 1.824E-07 1.042E-04
ETOT 6 -29.444034257989 -1.481E-11 8.396E-14 1.266E-10 1.520E-07 1.043E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.520E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13024412E-04 sigma(3 2)= -1.61856597E-06
sigma(2 2)= 1.51275906E-05 sigma(3 1)= -9.63618282E-07
sigma(3 3)= 1.58794894E-05 sigma(2 1)= -7.21844727E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 19.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 9.4500000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.4500000, ]
lattice_lengths: [ 19.00000, 9.45000, 9.45000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.6967475E+03
convergence: {deltae: -1.481E-11, res2: 1.266E-10, residm: 8.396E-14, diffor: 1.520E-07, }
etotal : -2.94440343E+01
entropy : 0.00000000E+00
fermie : -1.62396884E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13024412E-04, -7.21844727E-07, -9.63618282E-07, ]
- [ -7.21844727E-07, 1.51275906E-05, -1.61856597E-06, ]
- [ -9.63618282E-07, -1.61856597E-06, 1.58794894E-05, ]
pressure_GPa: -1.4125E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.7392E-02, -5.7169E-02, 1.7418E-01, H]
- [ -3.8235E-02, 1.7350E-01, -5.7068E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.3225E-01, -1.9957E-02, -1.9089E-01, H]
- [ 4.2957E-01, -1.5732E-01, 1.1338E-01, H]
- [ 4.3176E-01, 1.7471E-01, 8.0452E-02, H]
- [ 1.0225E-01, 4.5356E-03, 3.1313E-03, H]
cartesian_forces: # hartree/bohr
- [ 1.38351369E-02, -1.74780116E-04, -3.03566301E-04, ]
- [ -6.97336216E-05, 3.26692452E-05, 4.13488431E-05, ]
- [ -4.86959295E-05, 1.02978974E-05, 3.88073967E-05, ]
- [ -1.39298509E-02, 9.49761951E-05, 3.61987649E-04, ]
- [ 6.12593181E-05, -1.36369366E-05, -7.86001062E-05, ]
- [ 1.98606360E-05, -2.03227017E-05, -1.89042016E-05, ]
- [ 9.25223947E-05, 1.04258008E-04, -4.10946691E-06, ]
- [ 3.95011966E-05, -3.34615920E-05, -3.69638137E-05, ]
force_length_stats: {min: 3.41295459E-05, max: 1.39348771E-02, mean: 3.53284274E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.35667405
2 0.79977 0.31895321
3 0.79977 0.31946473
4 1.11029 2.25990877
5 0.79977 0.35378951
6 0.79977 0.34859929
7 0.79977 0.34977498
8 0.79977 0.28461010
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.223486836190223
Compensation charge over fine fft grid = 1.223501525091314
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.10698 1.76336 -0.00276 -0.00275 -0.00055 -0.00415 -0.00414 -0.00084
1.76336 2.80845 -0.00419 -0.00418 -0.00084 -0.00632 -0.00630 -0.00128
-0.00276 -0.00419 -0.48672 0.00421 0.00175 -0.55327 0.00564 0.00234
-0.00275 -0.00418 0.00421 -0.48677 0.00173 0.00564 -0.55334 0.00232
-0.00055 -0.00084 0.00175 0.00173 -0.48946 0.00234 0.00232 -0.55694
-0.00415 -0.00632 -0.55327 0.00564 0.00234 -0.58745 0.00752 0.00312
-0.00414 -0.00630 0.00564 -0.55334 0.00232 0.00752 -0.58754 0.00309
-0.00084 -0.00128 0.00234 0.00232 -0.55694 0.00312 0.00309 -0.59234
Atom # 8
-0.04873
Augmentation waves occupancies Rhoij:
Atom # 1
2.36989 -0.22590 0.12205 0.12176 0.01846 -0.07897 -0.07875 -0.01518
-0.22590 0.03355 -0.07110 -0.07089 -0.01405 0.00193 0.00194 0.00053
0.12205 -0.07110 1.08198 -0.15182 -0.06313 -0.02615 0.10295 0.04234
0.12176 -0.07089 -0.15182 1.08376 -0.06244 0.10296 -0.02734 0.04192
0.01846 -0.01405 -0.06313 -0.06244 1.17032 0.04230 0.04187 -0.09259
-0.07897 0.00193 -0.02615 0.10296 0.04230 0.01548 0.00184 0.00139
-0.07875 0.00194 0.10295 -0.02734 0.04187 0.00184 0.01546 0.00140
-0.01518 0.00053 0.04234 0.04192 -0.09259 0.00139 0.00140 0.01296
Atom # 8
1.40441
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-7.10441255211676E-01 -5.40250075165756E-01 1.64603157102720E+00
-7.26470304367156E-01 1.63954780080679E+00 -5.39290033652907E-01
7.55890453154257E+00 0.00000000000000E+00 0.00000000000000E+00
8.21283477294293E+00 -1.88597489376082E-01 -1.80389220518872E+00
8.16174722650172E+00 -1.48667669281156E+00 1.07145821107730E+00
8.20342229137581E+00 1.65105149510514E+00 7.60267845968059E-01
1.94269700933629E+00 4.28611740836885E-02 2.95906080288155E-02
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-3.73916450111409E-02 -5.71693201233604E-02 1.74183235029334E-01
-3.82352791772188E-02 1.73497121778496E-01 -5.70677284288790E-02
3.97837080607504E-01 0.00000000000000E+00 0.00000000000000E+00
4.32254461733839E-01 -1.99574062831833E-02 -1.90888064041134E-01
4.29565643500091E-01 -1.57320284953604E-01 1.13381821278022E-01
4.31759067967148E-01 1.74714443926470E-01 8.04516239119639E-02
1.02247211017699E-01 4.53557397710990E-03 3.13128127289053E-03
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.04258E-04 5.07707E-05 (free atoms)
1.38351368678382E-02 -1.74780115780749E-04 -3.03566300861844E-04
-6.97336216057175E-05 3.26692451843094E-05 4.13488431441278E-05
-4.86959295070655E-05 1.02978974055163E-05 3.88073966798691E-05
-1.39298508621019E-02 9.49761950651197E-05 3.61987649351048E-04
6.12593181105207E-05 -1.36369365767207E-05 -7.86001061736664E-05
1.98606359630259E-05 -2.03227017081524E-05 -1.89042015694186E-05
9.25223946648605E-05 1.04258008454469E-04 -4.10946690501565E-06
3.95011966380789E-05 -3.34615920437926E-05 -3.69638136650995E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.62867600488925E-01 1.65167209412808E-03 2.86870154314443E-03
1.32493881050863E-03 -3.08724366991724E-04 -3.90746567712008E-04
9.25222660634245E-04 -9.73151304821286E-05 -3.66729898624763E-04
2.64667166379936E-01 -8.97525043365382E-04 -3.42078328636740E-03
-1.16392704409989E-03 1.28869050650011E-04 7.42771003341148E-04
-3.77352083297492E-04 1.92049531142041E-04 1.78644704831006E-04
-1.75792549863235E-03 -9.85238179894736E-04 3.88344622523979E-05
-7.50522736123499E-04 3.16212044813840E-04 3.49308039135190E-04
Total energy (etotal) [Ha]= -2.94440342579889E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-9.05553E-08
Relative =-3.07551E-09
--- Iteration: ( 3/500) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 5.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -29.444034339704 -2.944E+01 1.573E-11 6.772E-08 1.418E-04 6.044E-05
ETOT 2 -29.444034339666 3.778E-11 5.055E-13 1.409E-08 3.153E-06 5.917E-05
ETOT 3 -29.444034339663 3.059E-12 1.463E-13 2.986E-09 1.538E-06 5.985E-05
ETOT 4 -29.444034339665 -2.135E-12 6.310E-14 1.778E-10 6.333E-07 5.962E-05
ETOT 5 -29.444034339676 -1.131E-11 1.516E-14 5.595E-11 1.192E-07 5.967E-05
ETOT 6 -29.444034339685 -8.892E-12 6.044E-15 2.499E-11 7.023E-08 5.969E-05
At SCF step 6, forces are converged :
for the second time, max diff in force= 7.023E-08 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13131492E-04 sigma(3 2)= -1.56973705E-06
sigma(2 2)= 1.52918224E-05 sigma(3 1)= -1.02147356E-06
sigma(3 3)= 1.60810476E-05 sigma(2 1)= -6.85776873E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 19.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 9.4500000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.4500000, ]
lattice_lengths: [ 19.00000, 9.45000, 9.45000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.6967475E+03
convergence: {deltae: -8.892E-12, res2: 2.499E-11, residm: 6.044E-15, diffor: 7.023E-08, }
etotal : -2.94440343E+01
entropy : 0.00000000E+00
fermie : -1.62399598E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13131492E-04, -6.85776873E-07, -1.02147356E-06, ]
- [ -6.85776873E-07, 1.52918224E-05, -1.56973705E-06, ]
- [ -1.02147356E-06, -1.56973705E-06, 1.60810476E-05, ]
pressure_GPa: -1.4172E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.7403E-02, -5.7159E-02, 1.7420E-01, H]
- [ -3.8243E-02, 1.7350E-01, -5.7056E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.3226E-01, -1.9962E-02, -1.9091E-01, H]
- [ 4.2957E-01, -1.5733E-01, 1.1338E-01, H]
- [ 4.3177E-01, 1.7475E-01, 8.0451E-02, H]
- [ 1.0225E-01, 4.5253E-03, 3.1199E-03, H]
cartesian_forces: # hartree/bohr
- [ 1.38100297E-02, -1.74367425E-04, -2.46113450E-04, ]
- [ -2.67049499E-05, 4.47709914E-05, -2.08298743E-05, ]
- [ -2.61335618E-05, -7.12700236E-06, 3.61229662E-05, ]
- [ -1.38395684E-02, 2.05780985E-04, 3.02379842E-04, ]
- [ 1.92382243E-05, -1.25289050E-06, 3.82457363E-05, ]
- [ 1.94733027E-05, -4.26034597E-06, -2.07834542E-05, ]
- [ 4.33134590E-05, -3.54727588E-05, -5.96947005E-05, ]
- [ 3.52193326E-07, -2.80715537E-05, -2.93270655E-05, ]
force_length_stats: {min: 2.87977783E-05, max: 1.38444008E-02, mean: 3.49413493E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.35661500
2 0.79977 0.31894984
3 0.79977 0.31946655
4 1.11029 2.25977353
5 0.79977 0.35378414
6 0.79977 0.34859913
7 0.79977 0.35009563
8 0.79977 0.28460324
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.223405298803107
Compensation charge over fine fft grid = 1.223420046487202
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.10697 1.76336 -0.00276 -0.00275 -0.00055 -0.00415 -0.00414 -0.00084
1.76336 2.80845 -0.00419 -0.00418 -0.00084 -0.00632 -0.00630 -0.00128
-0.00276 -0.00419 -0.48671 0.00421 0.00175 -0.55327 0.00564 0.00234
-0.00275 -0.00418 0.00421 -0.48676 0.00173 0.00564 -0.55333 0.00232
-0.00055 -0.00084 0.00175 0.00173 -0.48945 0.00234 0.00232 -0.55693
-0.00415 -0.00632 -0.55327 0.00564 0.00234 -0.58744 0.00752 0.00312
-0.00414 -0.00630 0.00564 -0.55333 0.00232 0.00752 -0.58752 0.00309
-0.00084 -0.00128 0.00234 0.00232 -0.55693 0.00312 0.00309 -0.59233
Atom # 8
-0.04873
Augmentation waves occupancies Rhoij:
Atom # 1
2.36979 -0.22586 0.12205 0.12170 0.01842 -0.07897 -0.07872 -0.01517
-0.22586 0.03355 -0.07111 -0.07088 -0.01403 0.00193 0.00194 0.00052
0.12205 -0.07111 1.08191 -0.15175 -0.06316 -0.02613 0.10292 0.04236
0.12170 -0.07088 -0.15175 1.08365 -0.06245 0.10292 -0.02730 0.04193
0.01842 -0.01403 -0.06316 -0.06245 1.17025 0.04232 0.04189 -0.09258
-0.07897 0.00193 -0.02613 0.10292 0.04232 0.01548 0.00185 0.00139
-0.07872 0.00194 0.10292 -0.02730 0.04189 0.00185 0.01545 0.00140
-0.01517 0.00052 0.04236 0.04193 -0.09258 0.00139 0.00140 0.01296
Atom # 8
1.40420
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-7.10647903293269E-01 -5.40156962326406E-01 1.64615847224506E+00
-7.26613641549602E-01 1.63957966159332E+00 -5.39177504754032E-01
7.55890453154257E+00 0.00000000000000E+00 0.00000000000000E+00
8.21301685758685E+00 -1.88638514997857E-01 -1.80413278696175E+00
8.16180494095260E+00 -1.48673726542757E+00 1.07140373074274E+00
8.20369602995061E+00 1.65136878669683E+00 7.60262088325149E-01
1.94281507783688E+00 4.27636166770467E-02 2.94826708047535E-02
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-3.74025212259615E-02 -5.71594669128472E-02 1.74196663729636E-01
-3.82428232394528E-02 1.73500493290298E-01 -5.70558206088923E-02
3.97837080607504E-01 0.00000000000000E+00 0.00000000000000E+00
4.32264045136150E-01 -1.99617476188208E-02 -1.90913522429814E-01
4.29568681102769E-01 -1.57326694754240E-01 1.13376056163253E-01
4.31773475260558E-01 1.74748019756278E-01 8.04510146375819E-02
1.02253425149310E-01 4.52525044201553E-03 3.11985934441836E-03
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.96947E-05 2.99999E-05 (free atoms)
1.38100297489785E-02 -1.74367425421390E-04 -2.46113450328308E-04
-2.67049499314789E-05 4.47709913524691E-05 -2.08298742973858E-05
-2.61335618263908E-05 -7.12700235742147E-06 3.61229662352344E-05
-1.38395684164507E-02 2.05780985365219E-04 3.02379842265438E-04
1.92382242716021E-05 -1.25289049599360E-06 3.82457362920363E-05
1.94733026801762E-05 -4.26034596582600E-06 -2.07834541756139E-05
4.33134589526171E-05 -3.54727587609991E-05 -5.96947005136408E-05
3.52193325671157E-07 -2.80715537160586E-05 -2.93270654777608E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.62390565230592E-01 1.64777217023213E-03 2.32577210560251E-03
5.07394048698098E-04 -4.23085868280833E-04 1.96842312110296E-04
4.96537674701424E-04 6.73501722776328E-05 -3.41362030922965E-04
2.62951799912564E-01 -1.94463031170132E-03 -2.85748950940839E-03
-3.65526261160441E-04 1.18398151871396E-05 -3.61422207959743E-04
-3.69992750923348E-04 4.02602693770557E-05 1.96403641959551E-04
-8.22955720099724E-04 3.35217570291442E-04 5.64114919853906E-04
-6.69167318775198E-06 2.65276182616754E-04 2.77140768764839E-04
Total energy (etotal) [Ha]= -2.94440343396852E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.16963E-08
Relative =-2.77463E-09
--- Iteration: ( 4/500) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 5.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -29.444034359891 -2.944E+01 1.591E-13 8.984E-08 2.019E-05 6.359E-05
ETOT 2 -29.444034359809 8.275E-11 7.535E-15 2.433E-08 4.776E-06 6.150E-05
ETOT 3 -29.444034359775 3.311E-11 3.647E-14 2.507E-09 1.977E-06 6.235E-05
ETOT 4 -29.444034359777 -1.037E-12 3.211E-14 1.652E-10 5.109E-07 6.216E-05
ETOT 5 -29.444034359782 -5.372E-12 6.741E-15 6.930E-11 6.769E-08 6.220E-05
ETOT 6 -29.444034359786 -4.409E-12 3.409E-15 2.944E-11 8.547E-08 6.224E-05
At SCF step 6, forces are converged :
for the second time, max diff in force= 8.547E-08 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13157068E-04 sigma(3 2)= -1.56073347E-06
sigma(2 2)= 1.53111564E-05 sigma(3 1)= -1.03333601E-06
sigma(3 3)= 1.60977257E-05 sigma(2 1)= -6.84214965E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 19.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 9.4500000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.4500000, ]
lattice_lengths: [ 19.00000, 9.45000, 9.45000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.6967475E+03
convergence: {deltae: -4.409E-12, res2: 2.944E-11, residm: 3.409E-15, diffor: 8.547E-08, }
etotal : -2.94440344E+01
entropy : 0.00000000E+00
fermie : -1.62401902E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13157068E-04, -6.84214965E-07, -1.03333601E-06, ]
- [ -6.84214965E-07, 1.53111564E-05, -1.56073347E-06, ]
- [ -1.03333601E-06, -1.56073347E-06, 1.60977257E-05, ]
pressure_GPa: -1.4178E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.7407E-02, -5.7152E-02, 1.7420E-01, H]
- [ -3.8246E-02, 1.7350E-01, -5.7049E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.3227E-01, -1.9963E-02, -1.9092E-01, H]
- [ 4.2957E-01, -1.5733E-01, 1.1337E-01, H]
- [ 4.3178E-01, 1.7475E-01, 8.0444E-02, H]
- [ 1.0225E-01, 4.5197E-03, 3.1139E-03, H]
cartesian_forces: # hartree/bohr
- [ 1.38024111E-02, -1.72484329E-04, -2.39093721E-04, ]
- [ -1.67590154E-05, 4.12165997E-05, -2.58944424E-05, ]
- [ -1.86469300E-05, -7.74343861E-06, 3.10416576E-05, ]
- [ -1.38254164E-02, 2.19051488E-04, 2.90181594E-04, ]
- [ 1.19262803E-05, -1.10122058E-06, 5.08218277E-05, ]
- [ 1.90201465E-05, -8.76724621E-07, -1.87539992E-05, ]
- [ 3.62528542E-05, -5.25052820E-05, -6.22365329E-05, ]
- [ -8.78799323E-06, -2.55570926E-05, -2.60663829E-05, ]
force_length_stats: {min: 2.67254019E-05, max: 1.38301963E-02, mean: 3.49123565E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.35660701
2 0.79977 0.31895011
3 0.79977 0.31946766
4 1.11029 2.25975592
5 0.79977 0.35378478
6 0.79977 0.34859912
7 0.79977 0.35009444
8 0.79977 0.28460053
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.223393254956748
Compensation charge over fine fft grid = 1.223407983248361
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.10697 1.76335 -0.00276 -0.00275 -0.00055 -0.00415 -0.00414 -0.00084
1.76335 2.80845 -0.00419 -0.00418 -0.00084 -0.00632 -0.00630 -0.00128
-0.00276 -0.00419 -0.48671 0.00421 0.00175 -0.55326 0.00563 0.00234
-0.00275 -0.00418 0.00421 -0.48676 0.00173 0.00563 -0.55333 0.00232
-0.00055 -0.00084 0.00175 0.00173 -0.48945 0.00234 0.00232 -0.55693
-0.00415 -0.00632 -0.55326 0.00563 0.00234 -0.58744 0.00752 0.00312
-0.00414 -0.00630 0.00563 -0.55333 0.00232 0.00752 -0.58752 0.00309
-0.00084 -0.00128 0.00234 0.00232 -0.55693 0.00312 0.00309 -0.59232
Atom # 8
-0.04873
Augmentation waves occupancies Rhoij:
Atom # 1
2.36978 -0.22586 0.12205 0.12170 0.01841 -0.07897 -0.07872 -0.01516
-0.22586 0.03355 -0.07111 -0.07088 -0.01403 0.00193 0.00194 0.00052
0.12205 -0.07111 1.08190 -0.15173 -0.06317 -0.02613 0.10291 0.04237
0.12170 -0.07088 -0.15173 1.08363 -0.06246 0.10291 -0.02729 0.04194
0.01841 -0.01403 -0.06317 -0.06246 1.17025 0.04233 0.04190 -0.09258
-0.07897 0.00193 -0.02613 0.10291 0.04233 0.01548 0.00185 0.00138
-0.07872 0.00194 0.10291 -0.02729 0.04190 0.00185 0.01545 0.00140
-0.01516 0.00052 0.04237 0.04194 -0.09258 0.00138 0.00140 0.01296
Atom # 8
1.40414
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-7.10724413026552E-01 -5.40088348118566E-01 1.64616679059468E+00
-7.26674541859550E-01 1.63957980358214E+00 -5.39113370174294E-01
7.55890453154257E+00 0.00000000000000E+00 0.00000000000000E+00
8.21307985921981E+00 -1.88649634534616E-01 -1.80414938504194E+00
8.16183904987642E+00 -1.48675591866682E+00 1.07136921616682E+00
8.20380610079104E+00 1.65140621224607E+00 7.60198247902343E-01
1.94284259280982E+00 4.27112294696107E-02 2.94265382106280E-02
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-3.74065480540291E-02 -5.71522061501128E-02 1.74197543978273E-01
-3.82460285189237E-02 1.73500508315570E-01 -5.70490338808777E-02
3.97837080607504E-01 0.00000000000000E+00 0.00000000000000E+00
4.32267361011569E-01 -1.99629242893774E-02 -1.90915278840417E-01
4.29570476309285E-01 -1.57328668641991E-01 1.13372403827177E-01
4.31779268462686E-01 1.74751980131859E-01 8.04442590372850E-02
1.02254873305780E-01 4.51970682218103E-03 3.11391938736804E-03
Cartesian forces (fcart) [Ha/bohr]; max,rms= 6.22365E-05 3.05653E-05 (free atoms)
1.38024110883837E-02 -1.72484329355197E-04 -2.39093721410898E-04
-1.67590154020685E-05 4.12165996764145E-05 -2.58944423502403E-05
-1.86469300182447E-05 -7.74343861327373E-06 3.10416575631081E-05
-1.38254164307106E-02 2.19051488171607E-04 2.90181593507841E-04
1.19262802880262E-05 -1.10122058294855E-06 5.08218276700515E-05
1.90201465382151E-05 -8.76724621012801E-07 -1.87539992389497E-05
3.62528541535950E-05 -5.25052820424745E-05 -6.22365328569655E-05
-8.78799323268484E-06 -2.55570926331157E-05 -2.60663828839472E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.62245810679291E-01 1.62997691240661E-03 2.25943566733299E-03
3.18421292639302E-04 -3.89496866942117E-04 2.44702480209771E-04
3.54291670346649E-04 7.31754948954367E-05 -2.93343663971371E-04
2.62682912183501E-01 -2.07003656322169E-03 -2.74221605864910E-03
-2.26599325472497E-04 1.04065345088638E-05 -4.80266271481987E-04
-3.61382784226087E-04 8.28504766857097E-06 1.77225292808075E-04
-6.88804228918305E-04 4.96174915301384E-04 5.88135235498324E-04
1.66971871421012E-04 2.41514525382944E-04 2.46327318253301E-04
Total energy (etotal) [Ha]= -2.94440343597863E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.01011E-08
Relative =-6.82687E-10
--- Iteration: ( 5/500) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 5, icycle: 1, }
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 5.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -29.444034400183 -2.944E+01 1.469E-12 1.185E-06 3.739E-05 8.644E-05
ETOT 2 -29.444034398190 1.993E-09 3.462E-14 4.509E-07 2.191E-05 6.533E-05
ETOT 3 -29.444034397241 9.494E-10 1.055E-13 1.083E-08 7.800E-06 7.235E-05
ETOT 4 -29.444034397232 9.027E-12 1.376E-13 1.150E-09 9.067E-07 7.144E-05
ETOT 5 -29.444034397234 -2.128E-12 4.756E-14 2.695E-10 1.541E-07 7.157E-05
ETOT 6 -29.444034397237 -2.657E-12 6.855E-14 1.390E-10 1.079E-07 7.164E-05
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.079E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13234356E-04 sigma(3 2)= -1.53518579E-06
sigma(2 2)= 1.53189928E-05 sigma(3 1)= -1.07301263E-06
sigma(3 3)= 1.60655279E-05 sigma(2 1)= -6.97411401E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 5, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 19.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 9.4500000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.4500000, ]
lattice_lengths: [ 19.00000, 9.45000, 9.45000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.6967475E+03
convergence: {deltae: -2.657E-12, res2: 1.390E-10, residm: 6.855E-14, diffor: 1.079E-07, }
etotal : -2.94440344E+01
entropy : 0.00000000E+00
fermie : -1.62415239E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13234356E-04, -6.97411401E-07, -1.07301263E-06, ]
- [ -6.97411401E-07, 1.53189928E-05, -1.53518579E-06, ]
- [ -1.07301263E-06, -1.53518579E-06, 1.60655279E-05, ]
pressure_GPa: -1.4183E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.7425E-02, -5.7112E-02, 1.7420E-01, H]
- [ -3.8262E-02, 1.7350E-01, -5.7013E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.3228E-01, -1.9969E-02, -1.9091E-01, H]
- [ 4.2958E-01, -1.5734E-01, 1.1335E-01, H]
- [ 4.3181E-01, 1.7476E-01, 8.0400E-02, H]
- [ 1.0226E-01, 4.4899E-03, 3.0824E-03, H]
cartesian_forces: # hartree/bohr
- [ 1.37635032E-02, -1.60394584E-04, -2.29526739E-04, ]
- [ 1.99174716E-05, 1.15551044E-05, -2.05580728E-05, ]
- [ 1.52306594E-05, -1.90741877E-06, 8.46758499E-07, ]
- [ -1.37906046E-02, 2.33043975E-04, 2.49767843E-04, ]
- [ -8.25783712E-06, -8.07000298E-06, 5.63265487E-05, ]
- [ 1.61706402E-05, 1.01300162E-05, -4.22534679E-06, ]
- [ 2.22474625E-05, -7.16368243E-05, -4.26859396E-05, ]
- [ -3.82069732E-05, -1.27202658E-05, -9.94505277E-06, ]
force_length_stats: {min: 1.53729709E-05, max: 1.37948349E-02, mean: 3.47653184E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.35659421
2 0.79977 0.31895353
3 0.79977 0.31992023
4 1.11029 2.25972951
5 0.79977 0.35379300
6 0.79977 0.34859973
7 0.79977 0.35009420
8 0.79977 0.28486406
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.223368339454384
Compensation charge over fine fft grid = 1.223383052176378
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.10697 1.76335 -0.00276 -0.00275 -0.00055 -0.00415 -0.00414 -0.00083
1.76335 2.80845 -0.00419 -0.00418 -0.00084 -0.00632 -0.00630 -0.00127
-0.00276 -0.00419 -0.48671 0.00421 0.00175 -0.55326 0.00563 0.00234
-0.00275 -0.00418 0.00421 -0.48676 0.00173 0.00563 -0.55333 0.00232
-0.00055 -0.00084 0.00175 0.00173 -0.48945 0.00234 0.00232 -0.55693
-0.00415 -0.00632 -0.55326 0.00563 0.00234 -0.58743 0.00752 0.00313
-0.00414 -0.00630 0.00563 -0.55333 0.00232 0.00752 -0.58752 0.00310
-0.00083 -0.00127 0.00234 0.00232 -0.55693 0.00313 0.00310 -0.59232
Atom # 8
-0.04873
Augmentation waves occupancies Rhoij:
Atom # 1
2.36975 -0.22585 0.12206 0.12170 0.01832 -0.07897 -0.07872 -0.01511
-0.22585 0.03354 -0.07111 -0.07088 -0.01399 0.00193 0.00194 0.00050
0.12206 -0.07111 1.08185 -0.15163 -0.06326 -0.02610 0.10285 0.04242
0.12170 -0.07088 -0.15163 1.08359 -0.06255 0.10285 -0.02727 0.04199
0.01832 -0.01399 -0.06326 -0.06255 1.17028 0.04238 0.04195 -0.09260
-0.07897 0.00193 -0.02610 0.10285 0.04238 0.01547 0.00186 0.00138
-0.07872 0.00194 0.10285 -0.02727 0.04195 0.00186 0.01544 0.00140
-0.01511 0.00050 0.04242 0.04199 -0.09260 0.00138 0.00140 0.01297
Atom # 8
1.40395
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-7.11080744923040E-01 -5.39706781813254E-01 1.64614526885052E+00
-7.26968589907418E-01 1.63956517032644E+00 -5.38775170543167E-01
7.55890453154257E+00 0.00000000000000E+00 0.00000000000000E+00
8.21337274625103E+00 -1.88703232753034E-01 -1.80409968882902E+00
8.16203046230929E+00 -1.48683419991178E+00 1.07118145122557E+00
8.20436255518479E+00 1.65143710527198E+00 7.59783408302688E-01
1.94292697346938E+00 4.24294207701722E-02 2.91286251772209E-02
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-3.74253023643705E-02 -5.71118287633073E-02 1.74195266545028E-01
-3.82615047319693E-02 1.73498959822904E-01 -5.70132455601235E-02
3.97837080607504E-01 0.00000000000000E+00 0.00000000000000E+00
4.32282776118475E-01 -1.99685960585221E-02 -1.90910019981907E-01
4.29580550647857E-01 -1.57336952371617E-01 1.13352534521225E-01
4.31808555536042E-01 1.74755249235130E-01 8.04003606669511E-02
1.02259314393125E-01 4.48988579578542E-03 3.08239419864771E-03
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.16368E-05 2.79349E-05 (free atoms)
1.37635031725879E-02 -1.60394584158335E-04 -2.29526738664035E-04
1.99174715652751E-05 1.15551043634132E-05 -2.05580727960540E-05
1.52306594425283E-05 -1.90741877370293E-06 8.46758498679380E-07
-1.37906045959879E-02 2.33043975379847E-04 2.49767843473898E-04
-8.25783711603259E-06 -8.07000297529946E-06 5.63265486584296E-05
1.61706402415329E-05 1.01300162081308E-05 -4.22534679381797E-06
2.22474624642165E-05 -7.16368242855871E-05 -4.26859396036725E-05
-3.82069731975591E-05 -1.27202657584662E-05 -9.94505277342730E-06
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.61506560279171E-01 1.51572882029627E-03 2.16902768037513E-03
-3.78431959740227E-04 -1.09195736234255E-04 1.94273787922711E-04
-2.89382529408037E-04 1.80251074114926E-05 -8.00186781252014E-06
2.62021487323770E-01 -2.20226556733955E-03 -2.36030612082833E-03
1.56898905204619E-04 7.62615281165799E-05 -5.32285884822160E-04
-3.07242164589125E-04 -9.57286531668364E-05 3.99295272015798E-05
-4.22701786820114E-04 6.76967989498798E-04 4.03382129254705E-04
7.25932490753622E-04 1.20206511417505E-04 9.39807487088880E-05
Total energy (etotal) [Ha]= -2.94440343972367E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.74504E-08
Relative =-1.27192E-09
--- Iteration: ( 6/500) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 6, icycle: 1, }
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 114, }
tolerances: {toldff: 5.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -29.444034420800 -2.944E+01 1.151E-12 3.855E-07 2.217E-05 4.947E-05
ETOT 2 -29.444034420198 6.022E-10 2.364E-14 1.379E-07 1.188E-05 3.790E-05
ETOT 3 -29.444034419913 2.849E-10 1.760E-14 3.937E-09 4.361E-06 4.183E-05
ETOT 4 -29.444034419915 -2.043E-12 3.275E-14 4.234E-10 5.764E-07 4.125E-05
ETOT 5 -29.444034419916 -1.513E-12 1.148E-14 9.407E-11 1.034E-07 4.135E-05
ETOT 6 -29.444034419920 -3.503E-12 3.147E-14 4.637E-11 7.295E-08 4.139E-05
At SCF step 6, forces are converged :
for the second time, max diff in force= 7.295E-08 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13235239E-04 sigma(3 2)= -1.53762197E-06
sigma(2 2)= 1.52783336E-05 sigma(3 1)= -1.07705594E-06
sigma(3 3)= 1.59957178E-05 sigma(2 1)= -7.14284683E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 6, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 19.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 9.4500000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.4500000, ]
lattice_lengths: [ 19.00000, 9.45000, 9.45000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.6967475E+03
convergence: {deltae: -3.503E-12, res2: 4.637E-11, residm: 3.147E-14, diffor: 7.295E-08, }
etotal : -2.94440344E+01
entropy : 0.00000000E+00
fermie : -1.62420330E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13235239E-04, -7.14284683E-07, -1.07705594E-06, ]
- [ -7.14284683E-07, 1.52783336E-05, -1.53762197E-06, ]
- [ -1.07705594E-06, -1.53762197E-06, 1.59957178E-05, ]
pressure_GPa: -1.4172E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.7431E-02, -5.7094E-02, 1.7419E-01, H]
- [ -3.8267E-02, 1.7350E-01, -5.6999E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.3229E-01, -1.9972E-02, -1.9090E-01, H]
- [ 4.2959E-01, -1.5734E-01, 1.1334E-01, H]
- [ 4.3182E-01, 1.7475E-01, 8.0377E-02, H]
- [ 1.0226E-01, 4.4766E-03, 3.0688E-03, H]
cartesian_forces: # hartree/bohr
- [ 1.37426902E-02, -1.54329871E-04, -2.39490311E-04, ]
- [ 2.65136167E-05, -5.56401023E-06, -2.61965815E-06, ]
- [ 2.56685095E-05, 4.71316914E-06, -1.26942755E-05, ]
- [ -1.37968994E-02, 2.08472717E-04, 2.46195638E-04, ]
- [ -6.95436364E-06, -1.49657379E-05, 2.62372694E-05, ]
- [ 1.43183258E-05, 1.07987272E-05, 3.63552016E-06, ]
- [ 2.85120896E-05, -4.13878552E-05, -1.73070975E-05, ]
- [ -3.38489457E-05, -7.73713884E-06, -3.95708516E-06, ]
force_length_stats: {min: 1.82987423E-05, max: 1.38006705E-02, mean: 3.46749354E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.35660700
2 0.79977 0.31895569
3 0.79977 0.31992224
4 1.11029 2.25975359
5 0.79977 0.35379886
6 0.79977 0.34953790
7 0.79977 0.35009705
8 0.79977 0.28486079
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.223379225091521
Compensation charge over fine fft grid = 1.223393941201840
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.10697 1.76335 -0.00276 -0.00275 -0.00055 -0.00415 -0.00414 -0.00083
1.76335 2.80845 -0.00419 -0.00418 -0.00084 -0.00632 -0.00630 -0.00127
-0.00276 -0.00419 -0.48671 0.00421 0.00175 -0.55326 0.00563 0.00234
-0.00275 -0.00418 0.00421 -0.48676 0.00173 0.00563 -0.55333 0.00232
-0.00055 -0.00084 0.00175 0.00173 -0.48945 0.00234 0.00232 -0.55693
-0.00415 -0.00632 -0.55326 0.00563 0.00234 -0.58744 0.00752 0.00313
-0.00414 -0.00630 0.00563 -0.55333 0.00232 0.00752 -0.58752 0.00310
-0.00083 -0.00127 0.00234 0.00232 -0.55693 0.00313 0.00310 -0.59233
Atom # 8
-0.04873
Augmentation waves occupancies Rhoij:
Atom # 1
2.36977 -0.22585 0.12207 0.12172 0.01830 -0.07898 -0.07873 -0.01510
-0.22585 0.03354 -0.07111 -0.07088 -0.01398 0.00193 0.00194 0.00050
0.12207 -0.07111 1.08185 -0.15160 -0.06329 -0.02610 0.10284 0.04244
0.12172 -0.07088 -0.15160 1.08360 -0.06259 0.10283 -0.02727 0.04202
0.01830 -0.01398 -0.06329 -0.06259 1.17033 0.04240 0.04198 -0.09262
-0.07898 0.00193 -0.02610 0.10283 0.04240 0.01547 0.00186 0.00138
-0.07873 0.00194 0.10284 -0.02727 0.04198 0.00186 0.01544 0.00139
-0.01510 0.00050 0.04244 0.04202 -0.09262 0.00138 0.00139 0.01298
Atom # 8
1.40396
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-7.11193309655526E-01 -5.39542527897639E-01 1.64610788954540E+00
-7.27063671139579E-01 1.63955592311919E+00 -5.38641864085299E-01
7.55890453154257E+00 0.00000000000000E+00 0.00000000000000E+00
8.21347479344243E+00 -1.88733372926492E-01 -1.80400454997234E+00
8.16212513686826E+00 -1.48685156144317E+00 1.07110274133240E+00
8.20460466940433E+00 1.65135345115708E+00 7.59565622776595E-01
1.94291127448941E+00 4.23039091235599E-02 2.90003188869635E-02
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-3.74312268239750E-02 -5.70944473965756E-02 1.74191311063005E-01
-3.82665090073463E-02 1.73497981282454E-01 -5.69991390566454E-02
3.97837080607504E-01 0.00000000000000E+00 0.00000000000000E+00
4.32288147023286E-01 -1.99717854948668E-02 -1.90899952378025E-01
4.29585533519382E-01 -1.57338789570706E-01 1.13344205432000E-01
4.31821298389702E-01 1.74746396947839E-01 8.03773145795339E-02
1.02258488131021E-01 4.47660414005925E-03 3.06881681343529E-03
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.13879E-05 1.96148E-05 (free atoms)
1.37426901840750E-02 -1.54329871262711E-04 -2.39490311173408E-04
2.65136167326541E-05 -5.56401023116576E-06 -2.61965815262411E-06
2.56685094971952E-05 4.71316913528027E-06 -1.26942755167202E-05
-1.37968994163580E-02 2.08472717043232E-04 2.46195637958089E-04
-6.95436363948758E-06 -1.49657378626153E-05 2.62372694206608E-05
1.43183258448144E-05 1.07987271779598E-05 3.63552016385764E-06
2.85120895535318E-05 -4.13878551617734E-05 -1.73070975376717E-05
-3.38489457057516E-05 -7.73713883820728E-06 -3.95708516218346E-06
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-2.61111113497425E-01 1.45841728343261E-03 2.26318344058871E-03
-5.03758717920428E-04 5.25798966845164E-05 2.47557695422978E-05
-4.87701680446709E-04 -4.45394483283986E-05 1.19960903633006E-04
2.62141088910801E-01 -1.97006717605854E-03 -2.32654877870394E-03
1.32132909150264E-04 1.41426222801714E-04 -2.47942196025244E-04
-2.72048191051474E-04 -1.02047971831720E-04 -3.43556655484547E-05
-5.41729701517105E-04 3.91115231278758E-04 1.63552071730998E-04
6.43129968409281E-04 7.31159620210588E-05 3.73944547826337E-05
Total energy (etotal) [Ha]= -2.94440344199197E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.26830E-08
Relative =-7.70378E-10
At Broyd/MD step 6, gradients are converged :
max grad (force/stress) = 4.1388E-05 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 32.455E-16; max= 31.470E-15
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
-0.037431226824 -0.057094447397 0.174191311063
-0.038266509007 0.173497981282 -0.056999139057
0.397837080608 0.000000000000 0.000000000000
0.432288147023 -0.019971785495 -0.190899952378
0.429585533519 -0.157338789571 0.113344205432
0.431821298390 0.174746396948 0.080377314580
0.102258488131 0.004476604140 0.003068816813
rms dE/dt= 7.5530E-02; max dE/dt= 2.6196E-01; dE/dt below (all hartree)
1 -0.261292397087 0.001453489468 0.002269497570
2 -0.000685042307 0.000047652081 0.000031069899
3 -0.000668985270 -0.000049467264 0.000126275033
4 0.261959805322 -0.001974994992 -0.002320234649
5 -0.000049150680 0.000136498407 -0.000241628066
6 -0.000453331780 -0.000106975788 -0.000028041536
7 -0.000723013291 0.000386187415 0.000169866201
8 0.000461846379 0.000068188146 0.000043708584
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 -0.37634729037139 -0.28551360882846 0.87108277802761
3 -0.38474552396084 0.86761562672341 -0.28503699806637
4 4.00000000000000 0.00000000000000 0.00000000000000
5 4.34638366401819 -0.09987339945302 -0.95463809203802
6 4.31921059609022 -0.78680795887218 0.56680315877138
7 4.34168979653986 0.87385860967876 0.40194481600184
8 1.02814436477234 0.02238626454245 0.01534630779682
cartesian forces (hartree/bohr) at end:
1 0.01374269018408 -0.00015432987126 -0.00023949031117
2 0.00002651361673 -0.00000556401023 -0.00000261965815
3 0.00002566850950 0.00000471316914 -0.00001269427552
4 -0.01379689941636 0.00020847271704 0.00024619563796
5 -0.00000695436364 -0.00001496573786 0.00002623726942
6 0.00001431832584 0.00001079872718 0.00000363552016
7 0.00002851208955 -0.00004138785516 -0.00001730709754
8 -0.00003384894571 -0.00000773713884 -0.00000395708516
frms,max,avg= 1.9614763E-05 4.1387855E-05 9.541E-06 5.215E-07 -6.682E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 0.70667748307667 -0.00793596039252 -0.01231508591508
2 0.00136338487508 -0.00028611288571 -0.00013470822707
3 0.00131992771741 0.00024236088111 -0.00065276583780
4 -0.70946503364473 0.01072009722965 0.01265988765273
5 -0.00035760772653 -0.00076956911809 0.00134917452614
6 0.00073627785640 0.00055529283134 0.00018694594760
7 0.00146615047076 -0.00212824890352 -0.00088996666326
8 -0.00174058262507 -0.00039785964227 -0.00020348148327
frms,max,avg= 1.0086316E-03 2.1282489E-03 4.906E-04 2.681E-05 -3.436E-05 e/A
length scales= 19.000000000000 9.450000000000 9.450000000000 bohr
= 10.054366963210 5.000724621175 5.000724621175 angstroms
prteigrs : about to open file timages_01_MPI1o_EIG
Fermi (or HOMO) energy (hartree) = -0.16242 Average Vxc (hartree)= -0.11407
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.08810 -0.69103 -0.62011 -0.60765 -0.43098 -0.33798 -0.33771 -0.16242
-0.09459 0.01126
Calculation was performed for a charged system with PBC
You may consider including the monopole correction to the total energy
The correction is to be divided by the dielectric constant
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 6, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.50377614373969E+01
hartree : 2.21960006198401E+01
xc : -7.69754074245914E+00
Ewald energy : -1.12767496967903E+00
psp_core : 6.46659751152509E-02
local_psp : -6.50122976847352E+01
spherical_terms : 7.09504999705895E+00
total_energy : -2.94440353674621E+01
total_energy_eV : -8.01212948771429E+02
monopole_correction : 9.49609608068055E-02
monopole_correction_eV: 2.58401915622840E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, itime: 6, icycle: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.55196898539621E+00
Ewald energy : -1.12767496967903E+00
psp_core : 6.46659751152509E-02
xc_dc : -1.98143007474992E+01
spherical_terms : -1.47556924605325E-02
total_energy_dc : -2.94440344199197E+01
total_energy_dc_eV : -8.01212922987489E+02
...
rms coord change= 4.1158E-05 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 0.000000000000
2 -0.000044487174 0.000077267036 0.000016553207
3 -0.000034365561 0.000003124892 0.000072589867
4 0.000000000000 0.000000000000 0.000000000000
5 0.000038158943 -0.000016677474 -0.000027614406
6 0.000020945733 -0.000021588646 -0.000039362541
7 0.000068606660 0.000051714441 -0.000071026506
8 0.000014358415 -0.000062737999 -0.000066728770
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13235239E-04 sigma(3 2)= -1.53762197E-06
sigma(2 2)= 1.52783336E-05 sigma(3 1)= -1.07705594E-06
sigma(3 3)= 1.59957178E-05 sigma(2 1)= -7.14284683E-07
-Cartesian components of stress tensor (GPa) [Pressure= -1.4172E+00 GPa]
- sigma(1 1)= 3.33149520E+00 sigma(3 2)= -4.52383927E-02
- sigma(2 2)= 4.49504019E-01 sigma(3 1)= -3.16880744E-02
- sigma(3 3)= 4.70610187E-01 sigma(2 1)= -2.10149774E-02
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode 1
acell 1.9000000000E+01 9.4500000000E+00 9.4500000000E+00 Bohr
amu 1.59994000E+01 1.40067400E+01 1.00794000E+00
bandpp 10
cellcharge 1.00000000E+00
densfor_pred 6
ecut 2.00000000E+01 Hartree
etotal -2.9444034420E+01
fcart 1.3742690184E-02 -1.5432987126E-04 -2.3949031117E-04
2.6513616733E-05 -5.5640102312E-06 -2.6196581526E-06
2.5668509497E-05 4.7131691353E-06 -1.2694275517E-05
-1.3796899416E-02 2.0847271704E-04 2.4619563796E-04
-6.9543636395E-06 -1.4965737863E-05 2.6237269421E-05
1.4318325845E-05 1.0798727178E-05 3.6355201639E-06
2.8512089554E-05 -4.1387855162E-05 -1.7307097538E-05
-3.3848945706E-05 -7.7371388382E-06 -3.9570851622E-06
- fftalg 512
iatfix 1 4
ionmov 2
istwfk 2
ixc 2
kptopt 0
P mkmem 1
natfix 2
natom 8
nband 10
ngfft 80 40 40
ngfftdg 120 54 54
nkpt 1
nstep 50
nsym 1
ntime 500
ntypat 3
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000
optforces 1
paral_kgb 1
pawecutdg 4.00000000E+01 Hartree
spgroup 1
strten 1.1323523924E-04 1.5278333632E-05 1.5995717836E-05
-1.5376219734E-06 -1.0770559373E-06 -7.1428468341E-07
toldff 5.00000000E-07
typat 1 3 3 2 3 3 3 3
useylm 1
wfoptalg 114
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-3.7634729037E-01 -2.8551360883E-01 8.7108277803E-01
-3.8474552396E-01 8.6761562672E-01 -2.8503699807E-01
4.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.3463836640E+00 -9.9873399453E-02 -9.5463809204E-01
4.3192105961E+00 -7.8680795887E-01 5.6680315877E-01
4.3416897965E+00 8.7385860968E-01 4.0194481600E-01
1.0281443648E+00 2.2386264542E-02 1.5346307797E-02
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-7.1119330966E-01 -5.3954252790E-01 1.6461078895E+00
-7.2706367114E-01 1.6395559231E+00 -5.3864186409E-01
7.5589045315E+00 0.0000000000E+00 0.0000000000E+00
8.2134747934E+00 -1.8873337293E-01 -1.8040045500E+00
8.1621251369E+00 -1.4868515614E+00 1.0711027413E+00
8.2046046694E+00 1.6513534512E+00 7.5956562278E-01
1.9429112745E+00 4.2303909124E-02 2.9000318887E-02
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-3.7431226824E-02 -5.7094447397E-02 1.7419131106E-01
-3.8266509007E-02 1.7349798128E-01 -5.6999139057E-02
3.9783708061E-01 0.0000000000E+00 0.0000000000E+00
4.3228814702E-01 -1.9971785495E-02 -1.9089995238E-01
4.2958553352E-01 -1.5733878957E-01 1.1334420543E-01
4.3182129839E-01 1.7474639695E-01 8.0377314580E-02
1.0225848813E-01 4.4766041401E-03 3.0688168134E-03
znucl 8.00000 7.00000 1.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [2] Large scale ab initio calculations based on three levels of parallelization
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
- Strong suggestion to cite this paper in your publications.
- This paper is also available at http://www.arxiv.org/abs/0707.3405
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
-
- [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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