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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_02_MPI1/timages_02.abi
- output file -> timages_02_MPI1.abo
- root for input files -> timages_02_MPI1i
- root for output files -> timages_02_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
-3.0410000000E-01 -1.9040000000E-01 9.0870000000E-01
-3.2250000000E-01 9.0280000000E-01 -1.8830000000E-01
4.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.4870000000E+00 -1.4920000000E-01 -8.9690000000E-01
4.2140000000E+00 -7.8680000000E-01 6.3090000000E-01
4.3490000000E+00 8.7090000000E-01 4.2720000000E-01
2.9560000000E+00 5.5900000000E-02 -1.3570000000E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.7466571701E-01 -3.5980385570E-01 1.7171941370E+00
-6.0943667786E-01 1.7060447528E+00 -3.5583543082E-01
7.5589045315E+00 0.0000000000E+00 0.0000000000E+00
8.4792011583E+00 -2.8194713903E-01 -1.6948953686E+00
7.9633059240E+00 -1.4868365214E+00 1.1922282172E+00
8.2184189519E+00 1.6457624891E+00 8.0729100397E-01
5.5860304488E+00 1.0563569083E-01 -2.5643583623E-01
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-3.0245564053E-02 -3.8074482085E-02 1.8171366529E-01
-3.2075614624E-02 1.8053383627E-01 -3.7654542944E-02
3.9783708061E-01 0.0000000000E+00 0.0000000000E+00
4.4627374517E-01 -2.9835676087E-02 -1.7935400726E-01
4.1912136442E-01 -1.5733719803E-01 1.2616171611E-01
4.3254836589E-01 1.7415476075E-01 8.5427619468E-02
2.9400160257E-01 1.1178379982E-02 -2.7136067326E-02
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 -29.630045103673 -2.963E+01 1.484E-04 4.074E+01 4.620E-02 4.620E-02
ETOT 2 -29.522372615976 1.077E-01 8.691E-08 1.310E+01 6.086E-02 1.641E-02
ETOT 3 -29.503844042636 1.853E-02 3.496E-07 1.142E+00 2.284E-02 9.956E-03
ETOT 4 -29.495866605682 7.977E-03 7.701E-06 2.196E-01 6.067E-03 8.650E-03
ETOT 5 -29.494065739250 1.801E-03 4.218E-06 9.070E-02 1.458E-03 7.192E-03
ETOT 6 -29.490781175304 3.285E-03 1.074E-05 4.173E-02 1.112E-03 6.080E-03
ETOT 7 -29.489075319558 1.706E-03 5.442E-06 2.870E-02 9.676E-04 5.112E-03
ETOT 8 -29.487685966557 1.389E-03 2.578E-06 1.656E-02 9.778E-04 4.134E-03
ETOT 9 -29.486676303139 1.010E-03 1.787E-06 5.505E-03 1.472E-03 2.662E-03
ETOT 10 -29.486573633854 1.027E-04 2.717E-07 1.554E-03 9.424E-04 1.720E-03
ETOT 11 -29.486809224941 -2.356E-04 7.731E-06 5.734E-05 1.117E-03 6.025E-04
ETOT 12 -29.486810014917 -7.900E-07 9.527E-07 4.830E-05 1.217E-04 7.243E-04
ETOT 13 -29.486841855376 -3.184E-05 1.226E-06 1.211E-05 9.679E-05 6.275E-04
ETOT 14 -29.486853665748 -1.181E-05 1.393E-06 1.804E-06 8.677E-05 5.407E-04
ETOT 15 -29.486856762684 -3.097E-06 9.610E-07 5.408E-07 2.673E-05 5.140E-04
ETOT 16 -29.486857235964 -4.733E-07 2.441E-07 2.574E-07 7.746E-06 5.146E-04
ETOT 17 -29.486857366705 -1.307E-07 2.739E-07 1.530E-07 3.095E-06 5.116E-04
ETOT 18 -29.486857464195 -9.749E-08 8.289E-08 8.618E-08 2.541E-06 5.105E-04
ETOT 19 -29.486857540640 -7.644E-08 7.129E-08 4.444E-08 1.749E-06 5.100E-04
ETOT 20 -29.486857600161 -5.952E-08 1.941E-08 1.890E-08 1.621E-06 5.084E-04
ETOT 21 -29.486857633473 -3.331E-08 2.112E-08 4.396E-09 1.053E-06 5.083E-04
ETOT 22 -29.486857643966 -1.049E-08 3.823E-09 3.479E-10 9.622E-07 5.078E-04
ETOT 23 -29.486857644519 -5.523E-10 6.373E-09 7.821E-11 3.449E-07 5.074E-04
ETOT 24 -29.486857644626 -1.075E-10 8.042E-10 1.751E-11 1.707E-07 5.072E-04
At SCF step 24, forces are converged :
for the second time, max diff in force= 1.707E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95418118E-05 sigma(3 2)= -3.89856457E-07
sigma(2 2)= 3.15256201E-06 sigma(3 1)= -1.01374284E-06
sigma(3 3)= 4.34600416E-06 sigma(2 1)= 3.96645032E-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: -1.075E-10, res2: 1.751E-11, residm: 8.042E-10, diffor: 1.707E-07, }
etotal : -2.94868576E+01
entropy : 0.00000000E+00
fermie : -1.70937200E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95418118E-05, 3.96645032E-07, -1.01374284E-06, ]
- [ 3.96645032E-07, 3.15256201E-06, -3.89856457E-07, ]
- [ -1.01374284E-06, -3.89856457E-07, 4.34600416E-06, ]
pressure_GPa: -1.0497E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.0246E-02, -3.8074E-02, 1.8171E-01, H]
- [ -3.2076E-02, 1.8053E-01, -3.7655E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.4627E-01, -2.9836E-02, -1.7935E-01, H]
- [ 4.1912E-01, -1.5734E-01, 1.2616E-01, H]
- [ 4.3255E-01, 1.7415E-01, 8.5428E-02, H]
- [ 2.9400E-01, 1.1178E-02, -2.7136E-02, H]
cartesian_forces: # hartree/bohr
- [ 8.06704024E-03, 1.18734217E-04, -2.39592802E-04, ]
- [ -8.28816857E-05, -4.13807646E-06, 9.89976589E-08, ]
- [ -1.16985673E-04, 1.70314958E-05, -2.03378158E-06, ]
- [ -8.82997128E-03, -1.58344604E-04, 3.31244258E-04, ]
- [ 2.41537369E-04, -5.34850225E-05, -3.30814655E-04, ]
- [ 2.60601228E-05, -1.18923054E-04, 1.05866682E-04, ]
- [ 1.87960837E-04, 2.23710560E-04, 5.03890033E-05, ]
- [ 5.07240073E-04, -2.45855161E-05, 8.48422969E-05, ]
force_length_stats: {min: 8.29849823E-05, max: 8.83760084E-03, mean: 2.31201164E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.31794568
2 0.79977 0.35428301
3 0.79977 0.35360191
4 1.11029 2.30631880
5 0.79977 0.33594066
6 0.79977 0.33354885
7 0.79977 0.33663382
8 0.79977 0.31432709
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.217881813282610
Compensation charge over fine fft grid = 1.217896876952658
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.08412 1.72587 -0.00318 -0.00321 0.00239 -0.00478 -0.00483 0.00359
1.72587 2.74692 -0.00484 -0.00488 0.00363 -0.00729 -0.00736 0.00546
-0.00318 -0.00484 -0.41006 0.00318 0.00201 -0.44896 0.00426 0.00269
-0.00321 -0.00488 0.00318 -0.41014 0.00187 0.00426 -0.44907 0.00250
0.00239 0.00363 0.00201 0.00187 -0.40498 0.00269 0.00250 -0.44216
-0.00478 -0.00729 -0.44896 0.00426 0.00269 -0.44592 0.00569 0.00359
-0.00483 -0.00736 0.00426 -0.44907 0.00250 0.00569 -0.44607 0.00333
0.00359 0.00546 0.00269 0.00250 -0.44216 0.00359 0.00333 -0.43685
Atom # 8
-0.04816
Augmentation waves occupancies Rhoij:
Atom # 1
2.29613 -0.18593 0.14617 0.14779 -0.12842 -0.09296 -0.09391 0.07710
-0.18593 0.03157 -0.09236 -0.09324 0.07360 0.00869 0.00881 -0.00887
0.14617 -0.09236 1.11124 -0.11223 -0.07491 -0.07382 0.08017 0.04925
0.14779 -0.09324 -0.11223 1.11450 -0.06912 0.08017 -0.07598 0.04546
-0.12842 0.07360 -0.07491 -0.06912 0.88817 0.04916 0.04537 0.06222
-0.09296 0.00869 -0.07382 0.08017 0.04916 0.01591 -0.00373 0.00111
-0.09391 0.00881 0.08017 -0.07598 0.04537 -0.00373 0.01590 0.00123
0.07710 -0.00887 0.04925 0.04546 0.06222 0.00111 0.00123 0.01222
Atom # 8
1.58246
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-5.74665717010524E-01 -3.59803855701426E-01 1.71719413695318E+00
-6.09436677855620E-01 1.70604475276916E+00 -3.55835430822367E-01
7.55890453154257E+00 0.00000000000000E+00 0.00000000000000E+00
8.47920115825788E+00 -2.81947139026538E-01 -1.69489536858513E+00
7.96330592398010E+00 -1.48683652135442E+00 1.19222821723755E+00
8.21841895191966E+00 1.64576248913011E+00 8.07291003968747E-01
5.58603044880996E+00 1.05635690828307E-01 -2.56435836232582E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-3.02455640531855E-02 -3.80744820848070E-02 1.81713665286051E-01
-3.20756146239800E-02 1.80533836271869E-01 -3.76545429441658E-02
3.97837080607504E-01 0.00000000000000E+00 0.00000000000000E+00
4.46273745171467E-01 -2.98356760874643E-02 -1.79354007257686E-01
4.19121364420005E-01 -1.57337198026923E-01 1.26161716109794E-01
4.32548365890508E-01 1.74154760754509E-01 8.54276194675923E-02
2.94001602568945E-01 1.11783799818314E-02 -2.71360673261992E-02
Cartesian forces (fcart) [Ha/bohr]; max,rms= 5.07240E-04 1.78036E-04 (free atoms)
8.06704023906033E-03 1.18734217148337E-04 -2.39592801801577E-04
-8.28816856561985E-05 -4.13807645546345E-06 9.89976588597435E-08
-1.16985673407040E-04 1.70314957957813E-05 -2.03378157871526E-06
-8.82997128309903E-03 -1.58344604066641E-04 3.31244257644254E-04
2.41537369476882E-04 -5.34850224703483E-05 -3.30814654502681E-04
2.60601228145993E-05 -1.18923053905108E-04 1.05866682389540E-04
1.87960837430475E-04 2.23710560048112E-04 5.03890032632761E-05
5.07240073379986E-04 -2.45855160946698E-05 8.48422969270423E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.53273764542146E-01 -1.12203835205178E-03 2.26415197702490E-03
1.57475202746777E-03 3.91048225041296E-05 -9.35527876224576E-07
2.22272779473377E-03 -1.60947635270133E-04 1.92192359188592E-05
1.67769454378882E-01 1.49635650842976E-03 -3.13025823473820E-03
-4.58921002006076E-03 5.05433462344792E-04 3.12619848505033E-03
-4.95142333477387E-04 1.12382285940327E-03 -1.00044014858115E-03
-3.57125591117902E-03 -2.11406479245466E-03 -4.76176080837959E-04
-9.63756139421974E-03 2.32333127094629E-04 -8.01759705960550E-04
Total energy (etotal) [Ha]= -2.94868576446260E+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 -29.486858124755 -2.949E+01 5.634E-10 4.130E-06 1.644E-04 3.428E-04
ETOT 2 -29.486858172929 -4.817E-08 1.115E-10 4.059E-07 1.579E-05 3.419E-04
ETOT 3 -29.486858172016 9.130E-10 2.241E-10 4.774E-08 6.514E-06 3.354E-04
ETOT 4 -29.486858171759 2.571E-10 4.034E-11 4.531E-09 1.270E-06 3.362E-04
ETOT 5 -29.486858171676 8.347E-11 5.217E-11 2.840E-09 5.296E-07 3.362E-04
ETOT 6 -29.486858171646 2.998E-11 2.263E-11 1.628E-09 3.454E-07 3.360E-04
ETOT 7 -29.486858171833 -1.877E-10 1.687E-11 8.767E-10 3.966E-07 3.358E-04
At SCF step 7, forces are converged :
for the second time, max diff in force= 3.966E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.94083342E-05 sigma(3 2)= -3.63051831E-07
sigma(2 2)= 3.32640240E-06 sigma(3 1)= -1.09969573E-06
sigma(3 3)= 4.55683633E-06 sigma(2 1)= 4.16082963E-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: -1.877E-10, res2: 8.767E-10, residm: 1.687E-11, diffor: 3.966E-07, }
etotal : -2.94868582E+01
entropy : 0.00000000E+00
fermie : -1.70922644E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.94083342E-05, 4.16082963E-07, -1.09969573E-06, ]
- [ 4.16082963E-07, 3.32640240E-06, -3.63051831E-07, ]
- [ -1.09969573E-06, -3.63051831E-07, 4.55683633E-06, ]
pressure_GPa: -1.0522E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.0250E-02, -3.8075E-02, 1.8171E-01, H]
- [ -3.2082E-02, 1.8054E-01, -3.7655E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.4629E-01, -2.9841E-02, -1.7939E-01, H]
- [ 4.1912E-01, -1.5735E-01, 1.2617E-01, H]
- [ 4.3256E-01, 1.7418E-01, 8.5433E-02, H]
- [ 2.9403E-01, 1.1176E-02, -2.7127E-02, H]
cartesian_forces: # hartree/bohr
- [ 8.04903159E-03, 1.42742870E-04, -2.30761210E-04, ]
- [ -7.72714250E-05, -3.50676883E-06, -1.14854251E-05, ]
- [ -1.05946091E-04, -7.76169982E-06, 1.33625436E-06, ]
- [ -8.53209036E-03, -1.47662972E-04, 2.96132056E-04, ]
- [ 1.62445096E-04, -3.17761547E-05, -1.81001279E-04, ]
- [ 1.81752089E-05, -6.53500167E-05, 6.32636426E-05, ]
- [ 1.49859378E-04, 1.24590837E-04, 5.14841084E-06, ]
- [ 3.35796610E-04, -1.12760951E-05, 5.73675507E-05, ]
force_length_stats: {min: 7.81990124E-05, max: 8.53850482E-03, mean: 2.20629713E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.31792914
2 0.79977 0.35428398
3 0.79977 0.35360152
4 1.11029 2.30625006
5 0.79977 0.33592736
6 0.79977 0.33354472
7 0.79977 0.33662492
8 0.79977 0.31434712
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.217848628042596
Compensation charge over fine fft grid = 1.217863572881742
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.08412 1.72587 -0.00318 -0.00321 0.00239 -0.00478 -0.00483 0.00359
1.72587 2.74691 -0.00484 -0.00488 0.00363 -0.00729 -0.00736 0.00546
-0.00318 -0.00484 -0.41005 0.00318 0.00201 -0.44895 0.00426 0.00269
-0.00321 -0.00488 0.00318 -0.41014 0.00187 0.00426 -0.44907 0.00250
0.00239 0.00363 0.00201 0.00187 -0.40498 0.00269 0.00250 -0.44216
-0.00478 -0.00729 -0.44895 0.00426 0.00269 -0.44591 0.00569 0.00360
-0.00483 -0.00736 0.00426 -0.44907 0.00250 0.00569 -0.44607 0.00333
0.00359 0.00546 0.00269 0.00250 -0.44216 0.00360 0.00333 -0.43684
Atom # 8
-0.04816
Augmentation waves occupancies Rhoij:
Atom # 1
2.29610 -0.18592 0.14615 0.14778 -0.12843 -0.09295 -0.09390 0.07711
-0.18592 0.03157 -0.09235 -0.09324 0.07361 0.00869 0.00881 -0.00887
0.14615 -0.09235 1.11119 -0.11222 -0.07491 -0.07380 0.08016 0.04925
0.14778 -0.09324 -0.11222 1.11447 -0.06913 0.08017 -0.07597 0.04546
-0.12843 0.07361 -0.07491 -0.06913 0.88818 0.04916 0.04537 0.06221
-0.09295 0.00869 -0.07380 0.08017 0.04916 0.01591 -0.00373 0.00111
-0.09390 0.00881 0.08016 -0.07597 0.04537 -0.00373 0.01590 0.00123
0.07711 -0.00887 0.04925 0.04546 0.06221 0.00111 0.00123 0.01222
Atom # 8
1.58329
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-5.74748598696180E-01 -3.59807993777881E-01 1.71719423595084E+00
-6.09553663529027E-01 1.70606178426496E+00 -3.55837464603946E-01
7.55890453154257E+00 0.00000000000000E+00 0.00000000000000E+00
8.47944269562736E+00 -2.82000624049008E-01 -1.69522618323963E+00
7.96333198410291E+00 -1.48695544440832E+00 1.19233408391994E+00
8.21860691275709E+00 1.64598619969016E+00 8.07341392972010E-01
5.58653768888334E+00 1.05611105312212E-01 -2.56350993935655E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-3.02499262471674E-02 -3.80749199764954E-02 1.81713675761994E-01
-3.20817717646856E-02 1.80535638546556E-01 -3.76547581591477E-02
3.97837080607504E-01 0.00000000000000E+00 0.00000000000000E+00
4.46286457664598E-01 -2.98413358782019E-02 -1.79389014099432E-01
4.19122736005416E-01 -1.57349782477071E-01 1.26172918933327E-01
4.32558258566163E-01 1.74178433829646E-01 8.54329516372498E-02
2.94028299414913E-01 1.11757783399166E-02 -2.71270893053603E-02
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.35797E-04 1.15554E-04 (free atoms)
8.04903158526927E-03 1.42742870243116E-04 -2.30761209938823E-04
-7.72714250380882E-05 -3.50676883118483E-06 -1.14854250604918E-05
-1.05946090753740E-04 -7.76169982120355E-06 1.33625436244083E-06
-8.53209036244097E-03 -1.47662972382793E-04 2.96132055670226E-04
1.62445095652314E-04 -3.17761546601232E-05 -1.81001279167621E-04
1.81752088826633E-05 -6.53500167321412E-05 6.32636425719550E-05
1.49859378393348E-04 1.24590837306109E-04 5.14841083502718E-06
3.35796610035198E-04 -1.12760951217801E-05 5.73675507272867E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.52931600120116E-01 -1.34892012379745E-03 2.18069343392188E-03
1.46815707572368E-03 3.31389654546966E-05 1.08537266821647E-04
2.01297572432106E-03 7.33480633103736E-05 -1.26276037250658E-05
1.62109716886378E-01 1.39541508901739E-03 -2.79844792608364E-03
-3.08645681739397E-03 3.00284661538164E-04 1.71046208813402E-03
-3.45328968770602E-04 6.17557658118734E-04 -5.97841422304975E-04
-2.84732818947362E-03 -1.17738341254273E-03 -4.86524823910069E-05
-6.38013559066877E-03 1.06559098900822E-04 -5.42123354372859E-04
Total energy (etotal) [Ha]= -2.94868581718333E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-5.27207E-07
Relative =-1.78794E-08
--- 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 -29.486858550809 -2.949E+01 1.062E-09 2.415E-07 3.299E-04 8.760E-05
ETOT 2 -29.486858550634 1.757E-10 1.448E-10 2.930E-08 3.047E-06 8.762E-05
ETOT 3 -29.486858550620 1.346E-11 8.548E-11 3.428E-09 1.148E-06 8.787E-05
ETOT 4 -29.486858587738 -3.712E-08 5.741E-11 2.541E-10 3.114E-07 8.786E-05
ETOT 5 -29.486858587746 -7.734E-12 3.421E-11 1.306E-10 7.472E-08 8.793E-05
At SCF step 5, forces are converged :
for the second time, max diff in force= 7.472E-08 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.91073441E-05 sigma(3 2)= -3.14812573E-07
sigma(2 2)= 3.57964451E-06 sigma(3 1)= -1.25424978E-06
sigma(3 3)= 4.87327130E-06 sigma(2 1)= 4.56791793E-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: -7.734E-12, res2: 1.306E-10, residm: 3.421E-11, diffor: 7.472E-08, }
etotal : -2.94868586E+01
entropy : 0.00000000E+00
fermie : -1.70883693E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.91073441E-05, 4.56791793E-07, -1.25424978E-06, ]
- [ 4.56791793E-07, 3.57964451E-06, -3.14812573E-07, ]
- [ -1.25424978E-06, -3.14812573E-07, 4.87327130E-06, ]
pressure_GPa: -1.0548E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.0262E-02, -3.8076E-02, 1.8171E-01, H]
- [ -3.2098E-02, 1.8053E-01, -3.7654E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.4631E-01, -2.9851E-02, -1.7945E-01, H]
- [ 4.1913E-01, -1.5737E-01, 1.2619E-01, H]
- [ 4.3258E-01, 1.7422E-01, 8.5435E-02, H]
- [ 2.9408E-01, 1.1172E-02, -2.7109E-02, H]
cartesian_forces: # hartree/bohr
- [ 8.01566522E-03, 1.79994882E-04, -2.14506044E-04, ]
- [ -6.72097054E-05, -5.81705754E-06, -2.86597519E-05, ]
- [ -8.79254059E-05, -4.33317636E-05, 2.73318855E-06, ]
- [ -7.97721924E-03, -1.31028831E-04, 2.39311314E-04, ]
- [ 2.55902825E-05, 1.10028208E-06, 6.81566731E-05, ]
- [ 5.63980945E-06, 2.30722371E-05, -5.77229309E-06, ]
- [ 8.17955625E-05, -3.98167148E-05, -6.55242789E-05, ]
- [ 3.66347318E-06, 1.58269658E-05, 4.26119193E-06, ]
force_length_stats: {min: 1.67949885E-05, max: 8.02055484E-03, mean: 2.04999469E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.31790178
2 0.79977 0.35428626
3 0.79977 0.35281390
4 1.11029 2.30615455
5 0.79977 0.33446794
6 0.79977 0.33353847
7 0.79977 0.33587398
8 0.79977 0.31438147
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.217799225292251
Compensation charge over fine fft grid = 1.217814126095550
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.08412 1.72586 -0.00318 -0.00321 0.00239 -0.00478 -0.00483 0.00359
1.72586 2.74691 -0.00484 -0.00488 0.00363 -0.00729 -0.00736 0.00547
-0.00318 -0.00484 -0.41004 0.00318 0.00201 -0.44894 0.00426 0.00269
-0.00321 -0.00488 0.00318 -0.41013 0.00187 0.00426 -0.44905 0.00250
0.00239 0.00363 0.00201 0.00187 -0.40497 0.00269 0.00250 -0.44215
-0.00478 -0.00729 -0.44894 0.00426 0.00269 -0.44589 0.00569 0.00360
-0.00483 -0.00736 0.00426 -0.44905 0.00250 0.00569 -0.44605 0.00333
0.00359 0.00547 0.00269 0.00250 -0.44215 0.00360 0.00333 -0.43683
Atom # 8
-0.04817
Augmentation waves occupancies Rhoij:
Atom # 1
2.29606 -0.18590 0.14611 0.14777 -0.12846 -0.09293 -0.09389 0.07714
-0.18590 0.03157 -0.09234 -0.09323 0.07365 0.00869 0.00881 -0.00888
0.14611 -0.09234 1.11111 -0.11220 -0.07493 -0.07377 0.08016 0.04927
0.14777 -0.09323 -0.11220 1.11441 -0.06914 0.08016 -0.07595 0.04548
-0.12846 0.07365 -0.07493 -0.06914 0.88822 0.04918 0.04538 0.06218
-0.09293 0.00869 -0.07377 0.08016 0.04918 0.01591 -0.00372 0.00112
-0.09389 0.00881 0.08016 -0.07595 0.04538 -0.00372 0.01590 0.00123
0.07714 -0.00888 0.04927 0.04548 0.06218 0.00112 0.00123 0.01222
Atom # 8
1.58487
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-5.74970352748674E-01 -3.59818084794916E-01 1.71716217393230E+00
-6.09857950639671E-01 1.70604134519760E+00 -3.55833880783671E-01
7.55890453154257E+00 0.00000000000000E+00 0.00000000000000E+00
8.47991375318549E+00 -2.82093219916349E-01 -1.69575551525703E+00
7.96338461868544E+00 -1.48714652088465E+00 1.19251838978019E+00
8.21903895066276E+00 1.64635027153106E+00 8.07359415711591E-01
5.58751200577250E+00 1.05577840926484E-01 -2.56184672830913E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-3.02615975130881E-02 -3.80759878089858E-02 1.81710282955799E-01
-3.20977868757721E-02 1.80533475682286E-01 -3.76543789189070E-02
3.97837080607504E-01 0.00000000000000E+00 0.00000000000000E+00
4.46311250167657E-01 -2.98511343826824E-02 -1.79445028069527E-01
4.19125506246602E-01 -1.57370002210016E-01 1.26192422198962E-01
4.32580997403303E-01 1.74216959950377E-01 8.54348588054594E-02
2.94079579251184E-01 1.11722582990988E-02 -2.71094891884564E-02
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.79254E-05 4.32940E-05 (free atoms)
8.01566522221555E-03 1.79994881984835E-04 -2.14506044053571E-04
-6.72097053510140E-05 -5.81705754145605E-06 -2.86597519215533E-05
-8.79254059295638E-05 -4.33317636251808E-05 2.73318855066305E-06
-7.97721923862321E-03 -1.31028830970642E-04 2.39311314384233E-04
2.55902825314878E-05 1.10028208334397E-06 6.81566731211633E-05
5.63980944791898E-06 2.30722370581515E-05 -5.77229309476345E-06
8.17955625331845E-05 -3.98167147643573E-05 -6.55242789153357E-05
3.66347317565182E-06 1.58269657753058E-05 4.26119192916404E-06
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.52297639222095E-01 -1.70095163475669E-03 2.02708211630625E-03
1.27698440166927E-03 5.49711937667596E-05 2.70834655658678E-04
1.67058271266171E-03 4.09485166257959E-04 -2.58286318037658E-05
1.51567165533841E-01 1.23822245267257E-03 -2.26149192093100E-03
-4.86215368098268E-04 -1.03976656876005E-05 -6.44080560994993E-04
-1.07156379510461E-04 -2.18032640199531E-04 5.45481697455146E-05
-1.55411568813051E-03 3.76267954523177E-04 6.19204435749922E-04
-6.96059903373845E-05 -1.49564826576640E-04 -4.02682637306002E-05
Total energy (etotal) [Ha]= -2.94868585877456E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.15912E-07
Relative =-1.41050E-08
--- 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 -29.486858624203 -2.949E+01 4.212E-11 1.421E-07 2.787E-05 8.622E-05
ETOT 2 -29.486858624163 3.989E-11 9.274E-12 1.748E-08 1.929E-06 8.663E-05
ETOT 3 -29.486858624143 1.982E-11 4.692E-12 2.602E-09 7.982E-07 8.651E-05
ETOT 4 -29.486858624126 1.753E-11 3.756E-12 3.015E-10 3.614E-07 8.670E-05
ETOT 5 -29.486858624125 9.663E-13 1.027E-12 1.616E-10 1.164E-07 8.669E-05
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.164E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.90806575E-05 sigma(3 2)= -3.13068818E-07
sigma(2 2)= 3.57972461E-06 sigma(3 1)= -1.26307655E-06
sigma(3 3)= 4.87292830E-06 sigma(2 1)= 4.62554283E-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: 9.663E-13, res2: 1.616E-10, residm: 1.027E-12, diffor: 1.164E-07, }
etotal : -2.94868586E+01
entropy : 0.00000000E+00
fermie : -1.70879954E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.90806575E-05, 4.62554283E-07, -1.26307655E-06, ]
- [ 4.62554283E-07, 3.57972461E-06, -3.13068818E-07, ]
- [ -1.26307655E-06, -3.13068818E-07, 4.87292830E-06, ]
pressure_GPa: -1.0546E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.0266E-02, -3.8077E-02, 1.8171E-01, H]
- [ -3.2104E-02, 1.8053E-01, -3.7654E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.4631E-01, -2.9852E-02, -1.7944E-01, H]
- [ 4.1913E-01, -1.5737E-01, 1.2619E-01, H]
- [ 4.3259E-01, 1.7422E-01, 8.5428E-02, H]
- [ 2.9408E-01, 1.1174E-02, -2.7107E-02, H]
cartesian_forces: # hartree/bohr
- [ 8.01270011E-03, 1.80285436E-04, -2.12032411E-04, ]
- [ -6.55364769E-05, -9.18504157E-06, -2.73542776E-05, ]
- [ -8.66942008E-05, -4.03642205E-05, -1.00956440E-06, ]
- [ -7.93418087E-03, -1.31499741E-04, 2.39699122E-04, ]
- [ 1.87636552E-05, -1.65085633E-06, 7.00374177E-05, ]
- [ 4.66619523E-06, 2.42441852E-05, -5.81888204E-06, ]
- [ 7.57000713E-05, -4.14104922E-05, -6.25885842E-05, ]
- [ -2.54184895E-05, 1.95807301E-05, -9.32820694E-07, ]
force_length_stats: {min: 2.53655925E-05, max: 8.01753227E-03, mean: 2.04503156E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.31790324
2 0.79977 0.35428720
3 0.79977 0.35281470
4 1.11029 2.30616468
5 0.79977 0.33446808
6 0.79977 0.33353832
7 0.79977 0.33587386
8 0.79977 0.31571127
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.217802593173694
Compensation charge over fine fft grid = 1.217817670924315
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.08412 1.72586 -0.00318 -0.00321 0.00239 -0.00478 -0.00483 0.00359
1.72586 2.74691 -0.00484 -0.00488 0.00363 -0.00729 -0.00736 0.00547
-0.00318 -0.00484 -0.41004 0.00318 0.00201 -0.44893 0.00426 0.00270
-0.00321 -0.00488 0.00318 -0.41013 0.00187 0.00426 -0.44905 0.00250
0.00239 0.00363 0.00201 0.00187 -0.40497 0.00270 0.00250 -0.44215
-0.00478 -0.00729 -0.44893 0.00426 0.00270 -0.44589 0.00569 0.00360
-0.00483 -0.00736 0.00426 -0.44905 0.00250 0.00569 -0.44604 0.00333
0.00359 0.00547 0.00270 0.00250 -0.44215 0.00360 0.00333 -0.43683
Atom # 8
-0.04817
Augmentation waves occupancies Rhoij:
Atom # 1
2.29606 -0.18590 0.14610 0.14776 -0.12849 -0.09292 -0.09389 0.07715
-0.18590 0.03157 -0.09233 -0.09323 0.07366 0.00869 0.00881 -0.00888
0.14610 -0.09233 1.11110 -0.11220 -0.07494 -0.07376 0.08016 0.04928
0.14776 -0.09323 -0.11220 1.11440 -0.06915 0.08016 -0.07594 0.04548
-0.12849 0.07366 -0.07494 -0.06915 0.88824 0.04919 0.04539 0.06217
-0.09292 0.00869 -0.07376 0.08016 0.04919 0.01591 -0.00372 0.00112
-0.09389 0.00881 0.08016 -0.07594 0.04539 -0.00372 0.01590 0.00123
0.07715 -0.00888 0.04928 0.04548 0.06217 0.00112 0.00123 0.01222
Atom # 8
1.58501
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-5.75058523213982E-01 -3.59825037968743E-01 1.71713022503134E+00
-6.09974614397600E-01 1.70599564141781E+00 -3.55830944367754E-01
7.55890453154257E+00 0.00000000000000E+00 0.00000000000000E+00
8.47998163925200E+00 -2.82100492597422E-01 -1.69573339935157E+00
7.96339507993255E+00 -1.48714012204421E+00 1.19252903872515E+00
8.21916058179556E+00 1.64634226418836E+00 8.07294515412232E-01
5.58760086263917E+00 1.05591174803278E-01 -2.56165780075798E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-3.02662380638938E-02 -3.80767235945760E-02 1.81706902119719E-01
-3.21039270735579E-02 1.80528639303472E-01 -3.76540681870639E-02
3.97837080607504E-01 0.00000000000000E+00 0.00000000000000E+00
4.46314823118526E-01 -2.98519039785632E-02 -1.79442687762070E-01
4.19126056838555E-01 -1.57369325084043E-01 1.26193549071445E-01
4.32587399041872E-01 1.74216112612525E-01 8.54279910489135E-02
2.94084255928378E-01 1.11736692913521E-02 -2.71074899551109E-02
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.66942E-05 4.25378E-05 (free atoms)
8.01270011339274E-03 1.80285436423800E-04 -2.12032410605586E-04
-6.55364769312476E-05 -9.18504156939651E-06 -2.73542775868778E-05
-8.66942007696325E-05 -4.03642205286160E-05 -1.00956440000598E-06
-7.93418086781624E-03 -1.31499741116146E-04 2.39699121921558E-04
1.87636551582503E-05 -1.65085632884265E-06 7.00374176551991E-05
4.66619522601845E-06 2.42441851868765E-05 -5.81888204126201E-06
7.57000712714751E-05 -4.14104921887223E-05 -6.25885842488631E-05
-2.54184895313576E-05 1.95807301210469E-05 -9.32820694162001E-07
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.52241302154462E-01 -1.70369737420491E-03 2.00370628022279E-03
1.24519306169370E-03 8.67986428307970E-05 2.58497923195995E-04
1.64718981462302E-03 3.81441883995421E-04 9.54038358005651E-06
1.50749436488509E-01 1.24267255354758E-03 -2.26515670215872E-03
-3.56509448006756E-04 1.56005923075630E-05 -6.61853596841631E-04
-8.86577092943505E-05 -2.29107550015983E-04 5.49884352899260E-05
-1.43830135415803E-03 3.91329151183426E-04 5.91462121151756E-04
4.82951301095794E-04 -1.85037899643893E-04 8.81515555983091E-06
Total energy (etotal) [Ha]= -2.94868586241248E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.63792E-08
Relative =-1.23374E-09
--- 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 -29.486858922700 -2.949E+01 8.522E-10 1.893E-06 1.782E-04 2.036E-04
ETOT 2 -29.486858956336 -3.364E-08 1.653E-10 1.809E-07 7.144E-06 1.972E-04
ETOT 3 -29.486858955950 3.864E-10 3.889E-11 2.873E-08 3.398E-06 1.938E-04
ETOT 4 -29.486858918717 3.723E-08 5.208E-11 3.298E-09 1.937E-06 1.938E-04
ETOT 5 -29.486858918666 5.081E-11 1.260E-11 1.548E-09 1.320E-07 1.939E-04
ETOT 6 -29.486858918644 2.193E-11 9.485E-12 9.055E-10 2.763E-07 1.938E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 2.763E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.89026201E-05 sigma(3 2)= -3.13780784E-07
sigma(2 2)= 3.46402547E-06 sigma(3 1)= -1.30159376E-06
sigma(3 3)= 4.72335034E-06 sigma(2 1)= 5.07776887E-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: 2.193E-11, res2: 9.055E-10, residm: 9.485E-12, diffor: 2.763E-07, }
etotal : -2.94868589E+01
entropy : 0.00000000E+00
fermie : -1.70839562E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.89026201E-05, 5.07776887E-07, -1.30159376E-06, ]
- [ 5.07776887E-07, 3.46402547E-06, -3.13780784E-07, ]
- [ -1.30159376E-06, -3.13780784E-07, 4.72335034E-06, ]
pressure_GPa: -1.0502E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.0318E-02, -3.8088E-02, 1.8167E-01, H]
- [ -3.2173E-02, 1.8047E-01, -3.7654E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.4635E-01, -2.9861E-02, -1.7940E-01, H]
- [ 4.1913E-01, -1.5735E-01, 1.2620E-01, H]
- [ 4.3266E-01, 1.7419E-01, 8.5347E-02, H]
- [ 2.9411E-01, 1.1195E-02, -2.7093E-02, H]
cartesian_forces: # hartree/bohr
- [ 7.98360089E-03, 1.79962058E-04, -1.88280529E-04, ]
- [ -4.84384126E-05, -4.50368523E-05, -1.14722064E-05, ]
- [ -7.49993523E-05, -5.51284266E-06, -4.11459931E-05, ]
- [ -7.67682220E-03, -1.39011743E-04, 2.58939300E-04, ]
- [ -1.25848044E-05, -4.46922753E-05, 3.40009198E-06, ]
- [ -4.46424133E-06, 7.46112449E-06, 1.73726681E-05, ]
- [ 2.75125206E-05, -3.10756110E-06, -4.79071286E-06, ]
- [ -1.93804404E-04, 4.99380918E-05, -3.40226197E-05, ]
force_length_stats: {min: 1.94269768E-05, max: 7.98784822E-03, mean: 2.01502889E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.31791324
2 0.79977 0.35293330
3 0.79977 0.35214722
4 1.11029 2.30628887
5 0.79977 0.33447863
6 0.79977 0.33309122
7 0.79977 0.33587803
8 0.79977 0.31571093
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.217843965352360
Compensation charge over fine fft grid = 1.217859281169229
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.08412 1.72586 -0.00318 -0.00321 0.00239 -0.00478 -0.00483 0.00360
1.72586 2.74690 -0.00483 -0.00488 0.00364 -0.00729 -0.00735 0.00548
-0.00318 -0.00483 -0.41003 0.00318 0.00202 -0.44892 0.00426 0.00270
-0.00321 -0.00488 0.00318 -0.41012 0.00187 0.00426 -0.44904 0.00250
0.00239 0.00364 0.00202 0.00187 -0.40497 0.00270 0.00250 -0.44214
-0.00478 -0.00729 -0.44892 0.00426 0.00270 -0.44586 0.00569 0.00360
-0.00483 -0.00735 0.00426 -0.44904 0.00250 0.00569 -0.44602 0.00334
0.00360 0.00548 0.00270 0.00250 -0.44214 0.00360 0.00334 -0.43682
Atom # 8
-0.04817
Augmentation waves occupancies Rhoij:
Atom # 1
2.29607 -0.18590 0.14606 0.14772 -0.12875 -0.09289 -0.09386 0.07731
-0.18590 0.03158 -0.09229 -0.09320 0.07382 0.00869 0.00881 -0.00890
0.14606 -0.09229 1.11099 -0.11220 -0.07508 -0.07369 0.08017 0.04937
0.14772 -0.09320 -0.11220 1.11431 -0.06924 0.08017 -0.07588 0.04554
-0.12875 0.07382 -0.07508 -0.06924 0.88851 0.04928 0.04545 0.06201
-0.09289 0.00869 -0.07369 0.08017 0.04928 0.01591 -0.00371 0.00111
-0.09386 0.00881 0.08017 -0.07588 0.04545 -0.00371 0.01589 0.00123
0.07731 -0.00890 0.04937 0.04554 0.06201 0.00111 0.00123 0.01222
Atom # 8
1.58576
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-5.76046848003951E-01 -3.59935055960174E-01 1.71676319277313E+00
-6.11287349179477E-01 1.70547211692534E+00 -3.55828248888620E-01
7.55890453154257E+00 0.00000000000000E+00 0.00000000000000E+00
8.48060310398836E+00 -2.82183769424400E-01 -1.69528606729032E+00
7.96349762699081E+00 -1.48699366985483E+00 1.19260128046072E+00
8.22045295433731E+00 1.64611950726345E+00 8.06525790296065E-01
5.58813311804529E+00 1.05795272142835E-01 -2.56031660396240E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-3.03182551581027E-02 -3.80883657100714E-02 1.81668062727316E-01
-3.21730183778672E-02 1.80473239886280E-01 -3.76537829511767E-02
3.97837080607504E-01 0.00000000000000E+00 0.00000000000000E+00
4.46347531788861E-01 -2.98607163412064E-02 -1.79395351036013E-01
4.19131454052148E-01 -1.57353827497865E-01 1.26201193699547E-01
4.32655418649332E-01 1.74192540451159E-01 8.53466444757741E-02
2.94112269370805E-01 1.11952668934217E-02 -2.70932973964275E-02
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.93804E-04 5.59763E-05 (free atoms)
7.98360089310102E-03 1.79962058243506E-04 -1.88280528527214E-04
-4.84384126463308E-05 -4.50368522689607E-05 -1.14722064366675E-05
-7.49993522722812E-05 -5.51284266261096E-06 -4.11459930962582E-05
-7.67682219886921E-03 -1.39011743246478E-04 2.58939300495315E-04
-1.25848044220767E-05 -4.46922752859398E-05 3.40009197635764E-06
-4.46424132666231E-06 7.46112448813156E-06 1.73726681462972E-05
2.75125206088151E-05 -3.10756110145316E-06 -4.79071286348725E-06
-1.93804404173277E-04 4.99380918338050E-05 -3.40226196943430E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.51688416968919E-01 -1.70064145040113E-03 1.77925099458217E-03
9.20329840280286E-04 4.25598253941678E-04 1.08412350826508E-04
1.42498769317334E-03 5.20963631616736E-05 3.88829634759640E-04
1.45859621778515E-01 1.31366097367922E-03 -2.44697638968072E-03
2.39111284019457E-04 4.22342001452131E-04 -3.21308691765797E-05
8.48205852065838E-05 -7.05076264128433E-05 -1.64171713982508E-04
-5.22737891567487E-04 2.93664524087324E-05 4.52722365599545E-05
3.68228367929226E-03 -4.71914967829458E-04 3.21513756111541E-04
Total energy (etotal) [Ha]= -2.94868589186440E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.94519E-07
Relative =-9.98815E-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 -29.486858978420 -2.949E+01 5.838E-11 6.328E-07 4.982E-05 1.885E-04
ETOT 2 -29.486859014631 -3.621E-08 1.061E-11 6.497E-08 7.861E-06 1.807E-04
ETOT 3 -29.486859014581 5.059E-11 5.188E-12 8.081E-09 1.868E-06 1.812E-04
ETOT 4 -29.486859014561 1.984E-11 3.722E-12 7.211E-10 6.918E-07 1.805E-04
ETOT 5 -29.486859014562 -1.123E-12 1.455E-12 3.236E-10 1.625E-07 1.805E-04
ETOT 6 -29.486859014566 -4.427E-12 8.583E-13 1.610E-10 7.170E-08 1.805E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 7.170E-08 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.89422572E-05 sigma(3 2)= -3.23274799E-07
sigma(2 2)= 3.42256132E-06 sigma(3 1)= -1.29709418E-06
sigma(3 3)= 4.65427800E-06 sigma(2 1)= 5.16599120E-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: -4.427E-12, res2: 1.610E-10, residm: 8.583E-13, diffor: 7.170E-08, }
etotal : -2.94868590E+01
entropy : 0.00000000E+00
fermie : -1.70829635E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.89422572E-05, 5.16599120E-07, -1.29709418E-06, ]
- [ 5.16599120E-07, 3.42256132E-06, -3.23274799E-07, ]
- [ -1.29709418E-06, -3.23274799E-07, 4.65427800E-06, ]
pressure_GPa: -1.0495E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.0346E-02, -3.8099E-02, 1.8165E-01, H]
- [ -3.2211E-02, 1.8044E-01, -3.7659E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.4636E-01, -2.9870E-02, -1.7937E-01, H]
- [ 4.1913E-01, -1.5734E-01, 1.2621E-01, H]
- [ 4.3269E-01, 1.7418E-01, 8.5306E-02, H]
- [ 2.9411E-01, 1.1212E-02, -2.7091E-02, H]
cartesian_forces: # hartree/bohr
- [ 7.96657208E-03, 1.88614382E-04, -1.75391519E-04, ]
- [ -3.83049036E-05, -5.96468305E-05, -9.19097648E-06, ]
- [ -6.53213384E-05, 3.09795972E-08, -5.65878317E-05, ]
- [ -7.65550519E-03, -1.39160987E-04, 2.65250227E-04, ]
- [ -2.04994267E-05, -6.66852909E-05, -4.53849776E-05, ]
- [ -1.22509931E-05, -4.80665840E-06, 3.12963045E-05, ]
- [ 5.81445000E-06, 2.41957551E-05, 2.54250952E-05, ]
- [ -1.80504682E-04, 5.74586502E-05, -3.54163214E-05, ]
force_length_stats: {min: 3.39506918E-05, max: 7.97073449E-03, mean: 2.01693360E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.31791142
2 0.79977 0.35269241
3 0.79977 0.35215012
4 1.11029 2.30631855
5 0.79977 0.33484287
6 0.79977 0.33309264
7 0.79977 0.33588053
8 0.79977 0.31570122
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.217850834171406
Compensation charge over fine fft grid = 1.217865999191914
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.08412 1.72586 -0.00318 -0.00321 0.00240 -0.00478 -0.00482 0.00360
1.72586 2.74690 -0.00483 -0.00488 0.00364 -0.00728 -0.00735 0.00549
-0.00318 -0.00483 -0.41002 0.00318 0.00202 -0.44891 0.00426 0.00270
-0.00321 -0.00488 0.00318 -0.41011 0.00187 0.00426 -0.44903 0.00250
0.00240 0.00364 0.00202 0.00187 -0.40497 0.00270 0.00250 -0.44214
-0.00478 -0.00728 -0.44891 0.00426 0.00270 -0.44586 0.00569 0.00361
-0.00482 -0.00735 0.00426 -0.44903 0.00250 0.00569 -0.44602 0.00334
0.00360 0.00549 0.00270 0.00250 -0.44214 0.00361 0.00334 -0.43682
Atom # 8
-0.04817
Augmentation waves occupancies Rhoij:
Atom # 1
2.29607 -0.18589 0.14601 0.14769 -0.12888 -0.09286 -0.09384 0.07740
-0.18589 0.03158 -0.09227 -0.09318 0.07391 0.00869 0.00881 -0.00891
0.14601 -0.09227 1.11092 -0.11221 -0.07515 -0.07364 0.08018 0.04942
0.14769 -0.09318 -0.11221 1.11425 -0.06928 0.08018 -0.07585 0.04557
-0.12888 0.07391 -0.07515 -0.06928 0.88865 0.04933 0.04547 0.06192
-0.09286 0.00869 -0.07364 0.08018 0.04933 0.01590 -0.00370 0.00111
-0.09384 0.00881 0.08018 -0.07585 0.04547 -0.00370 0.01589 0.00123
0.07740 -0.00891 0.04942 0.04557 0.06192 0.00111 0.00123 0.01222
Atom # 8
1.58569
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-5.76578569116065E-01 -3.60040136549828E-01 1.71656898186400E+00
-6.12004811322532E-01 1.70520511731368E+00 -3.55873557953518E-01
7.55890453154257E+00 0.00000000000000E+00 0.00000000000000E+00
8.48086746460979E+00 -2.82270381133514E-01 -1.69502718857859E+00
7.96353969466192E+00 -1.48690035999359E+00 1.19264537413955E+00
8.22109835508552E+00 1.64598241573429E+00 8.06137561069317E-01
5.58812365824422E+00 1.05955144493217E-01 -2.56012955370451E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-3.03462404797929E-02 -3.80994853491882E-02 1.81647511308359E-01
-3.22107795432911E-02 1.80444985959119E-01 -3.76585775612188E-02
3.97837080607504E-01 0.00000000000000E+00 0.00000000000000E+00
4.46361445505778E-01 -2.98698816014301E-02 -1.79367956463343E-01
4.19133668140101E-01 -1.57343953438476E-01 1.26205859697307E-01
4.32689387109764E-01 1.74178033411036E-01 8.53055620179171E-02
2.94111771486538E-01 1.12121846024568E-02 -2.70913180286192E-02
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.80505E-04 5.72817E-05 (free atoms)
7.96657208407756E-03 1.88614381910130E-04 -1.75391519195519E-04
-3.83049036327830E-05 -5.96468305151421E-05 -9.19097647657747E-06
-6.53213384001499E-05 3.09795971865313E-08 -5.65878316780838E-05
-7.65550519026839E-03 -1.39160987060454E-04 2.65250226568552E-04
-2.04994267078257E-05 -6.66852908511691E-05 -4.53849775582562E-05
-1.22509930554856E-05 -4.80665840157281E-06 3.12963045401740E-05
5.81445000324052E-06 2.41957550884063E-05 2.54250952220581E-05
-1.80504682016174E-04 5.74586502326153E-05 -3.54163214223475E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.51364869597474E-01 -1.78240590905073E-03 1.65744985639765E-03
7.27793169022876E-04 5.63662548368093E-04 8.68547277036571E-05
1.24110542960285E-03 -2.92757193412720E-07 5.34755009357892E-04
1.45454598615099E-01 1.31507132772129E-03 -2.50661464107281E-03
3.89489107448688E-04 6.30175998543548E-04 4.28888037925521E-04
2.32768868054226E-04 4.54229218948631E-05 -2.95750077904644E-04
-1.10474550061570E-04 -2.28649885585440E-04 -2.40267149848449E-04
3.42958895830730E-03 -5.42984244698214E-04 3.34684237441184E-04
Total energy (etotal) [Ha]= -2.94868590145662E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-9.59223E-08
Relative =-3.25305E-09
--- Iteration: ( 7/500) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 7, 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 -29.486859137073 -2.949E+01 1.988E-11 8.262E-07 9.297E-05 9.627E-05
ETOT 2 -29.486859135815 1.258E-09 7.296E-12 1.220E-07 1.024E-05 8.930E-05
ETOT 3 -29.486859135665 1.505E-10 5.584E-12 1.153E-08 2.439E-06 9.174E-05
ETOT 4 -29.486859135661 3.713E-12 2.099E-12 1.729E-09 1.012E-06 9.176E-05
ETOT 5 -29.486859135664 -3.290E-12 1.862E-12 4.321E-10 3.004E-07 9.175E-05
ETOT 6 -29.486859135670 -6.143E-12 6.332E-13 1.590E-10 1.492E-07 9.188E-05
At SCF step 6, forces are converged :
for the second time, max diff in force= 1.492E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.90992115E-05 sigma(3 2)= -3.38404904E-07
sigma(2 2)= 3.40068826E-06 sigma(3 1)= -1.28034082E-06
sigma(3 3)= 4.59578287E-06 sigma(2 1)= 5.14910477E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 7, 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: -6.143E-12, res2: 1.590E-10, residm: 6.332E-13, diffor: 1.492E-07, }
etotal : -2.94868591E+01
entropy : 0.00000000E+00
fermie : -1.70814604E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.90992115E-05, 5.14910477E-07, -1.28034082E-06, ]
- [ 5.14910477E-07, 3.40068826E-06, -3.38404904E-07, ]
- [ -1.28034082E-06, -3.38404904E-07, 4.59578287E-06, ]
pressure_GPa: -1.0503E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.0388E-02, -3.8125E-02, 1.8162E-01, H]
- [ -3.2268E-02, 1.8040E-01, -3.7674E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.4638E-01, -2.9894E-02, -1.7934E-01, H]
- [ 4.1914E-01, -1.5733E-01, 1.2622E-01, H]
- [ 4.3274E-01, 1.7416E-01, 8.5253E-02, H]
- [ 2.9410E-01, 1.1245E-02, -2.7094E-02, H]
cartesian_forces: # hartree/bohr
- [ 7.93730111E-03, 2.13015245E-04, -1.57496219E-04, ]
- [ -2.29416298E-05, -7.31236351E-05, -1.52692162E-05, ]
- [ -4.67315907E-05, -1.14226452E-05, -6.92779479E-05, ]
- [ -7.69478642E-03, -1.31357190E-04, 2.59070240E-04, ]
- [ -3.87989973E-05, -8.93366410E-05, -9.18833994E-05, ]
- [ -2.87878046E-05, -1.41957993E-05, 4.31729501E-05, ]
- [ -2.70114426E-05, 4.69540787E-05, 5.47004854E-05, ]
- [ -7.82432268E-05, 5.94665874E-05, -2.30168923E-05, ]
force_length_stats: {min: 5.37974166E-05, max: 7.94172081E-03, mean: 2.02126136E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.31789575
2 0.79977 0.35244877
3 0.79977 0.35188787
4 1.11029 2.30629683
5 0.79977 0.33629024
6 0.79977 0.33309508
7 0.79977 0.33604222
8 0.79977 0.31597553
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.217832935679909
Compensation charge over fine fft grid = 1.217848113749709
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.08412 1.72586 -0.00317 -0.00320 0.00240 -0.00478 -0.00482 0.00361
1.72586 2.74690 -0.00483 -0.00487 0.00365 -0.00728 -0.00735 0.00550
-0.00317 -0.00483 -0.41002 0.00319 0.00202 -0.44890 0.00427 0.00271
-0.00320 -0.00487 0.00319 -0.41011 0.00187 0.00427 -0.44903 0.00251
0.00240 0.00365 0.00202 0.00187 -0.40497 0.00271 0.00251 -0.44215
-0.00478 -0.00728 -0.44890 0.00427 0.00271 -0.44585 0.00569 0.00361
-0.00482 -0.00735 0.00427 -0.44903 0.00251 0.00569 -0.44601 0.00334
0.00361 0.00550 0.00271 0.00251 -0.44215 0.00361 0.00334 -0.43683
Atom # 8
-0.04817
Augmentation waves occupancies Rhoij:
Atom # 1
2.29604 -0.18588 0.14593 0.14763 -0.12908 -0.09281 -0.09381 0.07752
-0.18588 0.03158 -0.09222 -0.09315 0.07404 0.00869 0.00881 -0.00892
0.14593 -0.09222 1.11078 -0.11224 -0.07525 -0.07356 0.08020 0.04948
0.14763 -0.09315 -0.11224 1.11414 -0.06933 0.08020 -0.07579 0.04561
-0.12908 0.07404 -0.07525 -0.06933 0.88884 0.04940 0.04551 0.06179
-0.09281 0.00869 -0.07356 0.08020 0.04940 0.01590 -0.00370 0.00111
-0.09381 0.00881 0.08020 -0.07579 0.04551 -0.00370 0.01589 0.00123
0.07752 -0.00892 0.04948 0.04561 0.06179 0.00111 0.00123 0.01222
Atom # 8
1.58519
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-5.77370280286000E-01 -3.60277539702931E-01 1.71628085861440E+00
-6.13093016315797E-01 1.70482481209942E+00 -3.56022363747889E-01
7.55890453154257E+00 0.00000000000000E+00 0.00000000000000E+00
8.48119380139307E+00 -2.82493680449419E-01 -1.69473416625563E+00
7.96357472459869E+00 -1.48677516836762E+00 1.19275218567045E+00
8.22199317152801E+00 1.64582478152020E+00 8.05638404362460E-01
5.58787047859001E+00 1.06263383297677E-01 -2.56036283715349E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-3.03879094887369E-02 -3.81246073759715E-02 1.81617022075598E-01
-3.22680534903051E-02 1.80404742021103E-01 -3.76743242061258E-02
3.97837080607504E-01 0.00000000000000E+00 0.00000000000000E+00
4.46378621125951E-01 -2.98935111586686E-02 -1.79336948810119E-01
4.19135511820984E-01 -1.57330705647367E-01 1.26217162504809E-01
4.32736482712000E-01 1.74161352541821E-01 8.52527412023767E-02
2.94098446241579E-01 1.12448024653626E-02 -2.70937866365449E-02
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.18834E-05 5.27878E-05 (free atoms)
7.93730110945926E-03 2.13015244835875E-04 -1.57496219264343E-04
-2.29416297513205E-05 -7.31236350540488E-05 -1.52692162188331E-05
-4.67315907076376E-05 -1.14226451768430E-05 -6.92779478933278E-05
-7.69478641771207E-03 -1.31357190422090E-04 2.59070239563469E-04
-3.87989973415962E-05 -8.93366409838273E-05 -9.18833993705060E-05
-2.87878046145501E-05 -1.41957993213413E-05 4.31729500614099E-05
-2.70114425754629E-05 4.69540787048398E-05 5.47004853844203E-05
-7.82432267566195E-05 5.94665874174357E-05 -2.30168922622892E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.50808721079726E-01 -2.01299406369902E-03 1.48833927204804E-03
4.35890965275089E-04 6.91018351260761E-04 1.44294093267973E-04
8.87900223445115E-04 1.07943996921167E-04 6.54676607591948E-04
1.46200941936529E-01 1.24132544948876E-03 -2.44821376387478E-03
7.37180949490328E-04 8.44231257297168E-04 8.68298124051281E-04
5.46968287676451E-04 1.34150303586675E-04 -4.07984378080324E-04
5.13217408933794E-04 -4.43716043760736E-04 -5.16919586882772E-04
1.48662130837577E-03 -5.61959251094767E-04 2.17509631878633E-04
Total energy (etotal) [Ha]= -2.94868591356703E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.21104E-07
Relative =-4.10705E-09
--- Iteration: ( 8/500) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 8, 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 -29.486859147428 -2.949E+01 1.691E-12 5.968E-07 1.023E-04 9.195E-05
ETOT 2 -29.486859146685 7.424E-10 3.229E-13 8.390E-08 7.647E-06 9.104E-05
ETOT 3 -29.486859183742 -3.706E-08 1.371E-13 7.206E-09 2.085E-06 9.154E-05
ETOT 4 -29.486859183804 -6.155E-11 1.001E-13 5.090E-10 3.269E-07 9.173E-05
ETOT 5 -29.486859183839 -3.488E-11 2.488E-13 2.277E-10 1.596E-07 9.182E-05
At SCF step 5, forces are converged :
for the second time, max diff in force= 1.596E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.92615883E-05 sigma(3 2)= -3.43728833E-07
sigma(2 2)= 3.43791612E-06 sigma(3 1)= -1.27047379E-06
sigma(3 3)= 4.62157594E-06 sigma(2 1)= 5.04518676E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 8, 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: -3.488E-11, res2: 2.277E-10, residm: 2.488E-13, diffor: 1.596E-07, }
etotal : -2.94868592E+01
entropy : 0.00000000E+00
fermie : -1.70805391E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.92615883E-05, 5.04518676E-07, -1.27047379E-06, ]
- [ 5.04518676E-07, 3.43791612E-06, -3.43728833E-07, ]
- [ -1.27047379E-06, -3.43728833E-07, 4.62157594E-06, ]
pressure_GPa: -1.0525E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.0418E-02, -3.8153E-02, 1.8159E-01, H]
- [ -3.2310E-02, 1.8038E-01, -3.7695E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.4639E-01, -2.9923E-02, -1.7933E-01, H]
- [ 4.1913E-01, -1.5732E-01, 1.2623E-01, H]
- [ 4.3277E-01, 1.7416E-01, 8.5225E-02, H]
- [ 2.9408E-01, 1.1276E-02, -2.7099E-02, H]
cartesian_forces: # hartree/bohr
- [ 7.91651440E-03, 2.34874317E-04, -1.48355844E-04, ]
- [ -1.30901813E-05, -7.48733743E-05, -2.51895345E-05, ]
- [ -3.19986998E-05, -3.17284956E-05, -6.90693800E-05, ]
- [ -7.73988862E-03, -1.19180698E-04, 2.38816685E-04, ]
- [ -6.40958950E-05, -9.18204034E-05, -8.24460312E-05, ]
- [ -4.50870570E-05, -7.46151388E-06, 3.86450160E-05, ]
- [ -5.14983028E-05, 3.61848243E-05, 5.42407982E-05, ]
- [ 2.91443491E-05, 5.40053441E-05, -6.64170943E-06, ]
force_length_stats: {min: 5.98494291E-05, max: 7.92138723E-03, mean: 2.02151734E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.31787881
2 0.79977 0.35245164
3 0.79977 0.35032231
4 1.11029 2.30622495
5 0.79977 0.33629250
6 0.79977 0.33309610
7 0.79977 0.33604260
8 0.79977 0.31463063
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.217799791900468
Compensation charge over fine fft grid = 1.217814807699021
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.08412 1.72586 -0.00317 -0.00320 0.00240 -0.00477 -0.00482 0.00361
1.72586 2.74690 -0.00483 -0.00487 0.00365 -0.00728 -0.00735 0.00550
-0.00317 -0.00483 -0.41001 0.00319 0.00202 -0.44890 0.00427 0.00271
-0.00320 -0.00487 0.00319 -0.41011 0.00187 0.00427 -0.44902 0.00251
0.00240 0.00365 0.00202 0.00187 -0.40497 0.00271 0.00251 -0.44215
-0.00477 -0.00728 -0.44890 0.00427 0.00271 -0.44584 0.00570 0.00362
-0.00482 -0.00735 0.00427 -0.44902 0.00251 0.00570 -0.44600 0.00335
0.00361 0.00550 0.00271 0.00251 -0.44215 0.00362 0.00335 -0.43683
Atom # 8
-0.04817
Augmentation waves occupancies Rhoij:
Atom # 1
2.29601 -0.18587 0.14585 0.14758 -0.12921 -0.09276 -0.09377 0.07761
-0.18587 0.03158 -0.09217 -0.09312 0.07413 0.00869 0.00881 -0.00893
0.14585 -0.09217 1.11067 -0.11228 -0.07531 -0.07350 0.08023 0.04953
0.14758 -0.09312 -0.11228 1.11406 -0.06937 0.08024 -0.07574 0.04563
-0.12921 0.07413 -0.07531 -0.06937 0.88898 0.04944 0.04554 0.06170
-0.09276 0.00869 -0.07350 0.08024 0.04944 0.01590 -0.00369 0.00111
-0.09377 0.00881 0.08023 -0.07574 0.04554 -0.00369 0.01589 0.00123
0.07761 -0.00893 0.04953 0.04563 0.06170 0.00111 0.00123 0.01222
Atom # 8
1.58468
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-5.77936345232105E-01 -3.60541447211440E-01 1.71606336679717E+00
-6.13892295657769E-01 1.70454907359566E+00 -3.56220746114450E-01
7.55890453154257E+00 0.00000000000000E+00 0.00000000000000E+00
8.48135457636966E+00 -2.82770545612229E-01 -1.69466096760873E+00
7.96355609806465E+00 -1.48670857388578E+00 1.19288386054578E+00
8.22255578731809E+00 1.64578084382164E+00 8.05377533289844E-01
5.58759198968151E+00 1.06555743061037E-01 -2.56084110687456E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-3.04177023806371E-02 -3.81525340964487E-02 1.81594007068483E-01
-3.23101208240931E-02 1.80375563343456E-01 -3.76953170491481E-02
3.97837080607504E-01 0.00000000000000E+00 0.00000000000000E+00
4.46387082966824E-01 -2.99228090594952E-02 -1.79329202921558E-01
4.19134531477087E-01 -1.57323658612252E-01 1.26231096354051E-01
4.32766094069373E-01 1.74156703049909E-01 8.52251357978671E-02
2.94083788930606E-01 1.12757400064590E-02 -2.70988476917943E-02
Cartesian forces (fcart) [Ha/bohr]; max,rms= 9.18204E-05 5.10148E-05 (free atoms)
7.91651440383574E-03 2.34874316658085E-04 -1.48355844483612E-04
-1.30901812523579E-05 -7.48733743239030E-05 -2.51895344656351E-05
-3.19986997560100E-05 -3.17284956445737E-05 -6.90693799969734E-05
-7.73988861706296E-03 -1.19180697776327E-04 2.38816685290936E-04
-6.40958950352955E-05 -9.18204034215552E-05 -8.24460311916957E-05
-4.50870569734583E-05 -7.46151388178774E-06 3.86450160451232E-05
-5.14983028169309E-05 3.61848243282562E-05 5.42407982275243E-05
2.91443490612777E-05 5.40053440618051E-05 -6.64170942566791E-06
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.50413773672879E-01 -2.21956229241890E-03 1.40196273037013E-03
2.48713443794800E-04 7.07553387360883E-04 2.38041100700252E-04
6.07975295364190E-04 2.99834283841221E-04 6.52705640971398E-04
1.47057883724196E-01 1.12625759398629E-03 -2.25681767599935E-03
1.21782200567061E-03 8.67702812333697E-04 7.79114994761524E-04
8.56654082495708E-04 7.05113061828942E-05 -3.65195401626414E-04
9.78467753521686E-04 -3.41946589902021E-04 -5.12575543250105E-04
-5.53742632164277E-04 -5.10350501384058E-04 6.27641540725618E-05
Total energy (etotal) [Ha]= -2.94868591838388E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.81685E-08
Relative =-1.63356E-09
--- Iteration: ( 9/500) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 9, 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 -29.486859290994 -2.949E+01 7.799E-12 4.551E-07 1.153E-04 1.445E-04
ETOT 2 -29.486859253654 3.734E-08 1.125E-12 5.609E-08 4.028E-06 1.444E-04
ETOT 3 -29.486859253693 -3.891E-11 2.493E-13 1.092E-08 1.700E-06 1.430E-04
ETOT 4 -29.486859253731 -3.819E-11 3.016E-13 1.209E-09 9.759E-07 1.432E-04
ETOT 5 -29.486859253791 -5.991E-11 1.413E-13 5.365E-10 1.753E-07 1.433E-04
ETOT 6 -29.486859253875 -8.419E-11 1.784E-13 2.300E-10 2.597E-07 1.434E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 2.597E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.94354968E-05 sigma(3 2)= -3.40679926E-07
sigma(2 2)= 3.51235362E-06 sigma(3 1)= -1.26508417E-06
sigma(3 3)= 4.70392766E-06 sigma(2 1)= 4.87777247E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 9, 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: -8.419E-11, res2: 2.300E-10, residm: 1.784E-13, diffor: 2.597E-07, }
etotal : -2.94868593E+01
entropy : 0.00000000E+00
fermie : -1.70791772E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.94354968E-05, 4.87777247E-07, -1.26508417E-06, ]
- [ 4.87777247E-07, 3.51235362E-06, -3.40679926E-07, ]
- [ -1.26508417E-06, -3.40679926E-07, 4.70392766E-06, ]
pressure_GPa: -1.0557E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.0453E-02, -3.8198E-02, 1.8156E-01, H]
- [ -3.2361E-02, 1.8034E-01, -3.7732E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.4639E-01, -2.9973E-02, -1.7933E-01, H]
- [ 4.1913E-01, -1.5732E-01, 1.2625E-01, H]
- [ 4.3280E-01, 1.7416E-01, 8.5204E-02, H]
- [ 2.9407E-01, 1.1321E-02, -2.7106E-02, H]
cartesian_forces: # hartree/bohr
- [ 7.89851609E-03, 2.53617484E-04, -1.45499020E-04, ]
- [ -5.07644670E-06, -6.93645706E-05, -3.69267504E-05, ]
- [ -1.79347435E-05, -5.61962306E-05, -6.12052894E-05, ]
- [ -7.77667876E-03, -1.02019730E-04, 2.05666317E-04, ]
- [ -1.00338871E-04, -8.06663047E-05, -3.27786981E-05, ]
- [ -6.61023520E-05, 1.05012591E-05, 2.30813711E-05, ]
- [ -7.57900843E-05, 1.44932135E-06, 3.36548567E-05, ]
- [ 1.43405172E-04, 4.26787711E-05, 1.40072137E-05, ]
force_length_stats: {min: 7.07993437E-05, max: 7.90392613E-03, mean: 2.03557593E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.31786314
2 0.79977 0.35245373
3 0.79977 0.35005575
4 1.11029 2.30611240
5 0.79977 0.33629104
6 0.79977 0.33309643
7 0.79977 0.33604060
8 0.79977 0.31461521
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.217755668281736
Compensation charge over fine fft grid = 1.217770818087756
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.08411 1.72586 -0.00317 -0.00320 0.00241 -0.00477 -0.00482 0.00362
1.72586 2.74689 -0.00482 -0.00487 0.00366 -0.00727 -0.00734 0.00551
-0.00317 -0.00482 -0.41001 0.00319 0.00203 -0.44889 0.00427 0.00271
-0.00320 -0.00487 0.00319 -0.41010 0.00187 0.00427 -0.44902 0.00251
0.00241 0.00366 0.00203 0.00187 -0.40498 0.00271 0.00251 -0.44215
-0.00477 -0.00727 -0.44889 0.00427 0.00271 -0.44583 0.00570 0.00362
-0.00482 -0.00734 0.00427 -0.44902 0.00251 0.00570 -0.44600 0.00335
0.00362 0.00551 0.00271 0.00251 -0.44215 0.00362 0.00335 -0.43684
Atom # 8
-0.04817
Augmentation waves occupancies Rhoij:
Atom # 1
2.29599 -0.18586 0.14573 0.14750 -0.12938 -0.09269 -0.09373 0.07771
-0.18586 0.03158 -0.09211 -0.09307 0.07424 0.00868 0.00880 -0.00894
0.14573 -0.09211 1.11054 -0.11236 -0.07538 -0.07342 0.08029 0.04958
0.14750 -0.09307 -0.11236 1.11396 -0.06940 0.08029 -0.07568 0.04565
-0.12938 0.07424 -0.07538 -0.06940 0.88914 0.04949 0.04556 0.06159
-0.09269 0.00868 -0.07342 0.08029 0.04949 0.01590 -0.00369 0.00111
-0.09373 0.00880 0.08029 -0.07568 0.04556 -0.00369 0.01589 0.00123
0.07771 -0.00894 0.04958 0.04565 0.06159 0.00111 0.00123 0.01222
Atom # 8
1.58413
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-5.78601845227987E-01 -3.60970247628645E-01 1.71577609098618E+00
-6.14855828026908E-01 1.70418732142296E+00 -3.56565822167676E-01
7.55890453154257E+00 0.00000000000000E+00 0.00000000000000E+00
8.48142542439033E+00 -2.83241760881485E-01 -1.69471558338978E+00
7.96345815677318E+00 -1.48664530531208E+00 1.19309921847440E+00
8.22310564266757E+00 1.64579156007090E+00 8.05174106601621E-01
5.58729825882503E+00 1.06981867714528E-01 -2.56153781184059E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-3.04527286962099E-02 -3.81979098019731E-02 1.81563607511765E-01
-3.23608330540478E-02 1.80337282690260E-01 -3.77318330336165E-02
3.97837080607504E-01 0.00000000000000E+00 0.00000000000000E+00
4.46390811810017E-01 -2.99726731091518E-02 -1.79334982369289E-01
4.19129376672272E-01 -1.57316963525088E-01 1.26253885552847E-01
4.32795033824609E-01 1.74157837044539E-01 8.52036091641927E-02
2.94068329411844E-01 1.13208325623839E-02 -2.71062202311174E-02
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.43405E-04 6.03463E-05 (free atoms)
7.89851608908809E-03 2.53617484013660E-04 -1.45499020319022E-04
-5.07644670214467E-06 -6.93645705862280E-05 -3.69267504355197E-05
-1.79347434896832E-05 -5.61962305931179E-05 -6.12052893881384E-05
-7.77667876394164E-03 -1.02019729742593E-04 2.05666316670089E-04
-1.00338870535753E-04 -8.06663047019442E-05 -3.27786980662434E-05
-6.61023519618289E-05 1.05012591156980E-05 2.30813710709902E-05
-7.57900843270441E-05 1.44932134754367E-06 3.36548567317277E-05
1.43405171869999E-04 4.26787711469817E-05 1.40072137361167E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.50071805692674E-01 -2.39668522392909E-03 1.37496574201475E-03
9.64524873407488E-05 6.55495192039855E-04 3.48957791615662E-04
3.40760126303981E-04 5.31054379104964E-04 5.78389984717908E-04
1.47756896514891E-01 9.64086446067508E-04 -1.94354669253234E-03
1.90643854017931E-03 7.62296579433372E-04 3.09758696726000E-04
1.25594468727475E-03 -9.92368986433462E-05 -2.18118956620857E-04
1.44001160221384E-03 -1.36960867342877E-05 -3.18038396114827E-04
-2.72469826552998E-03 -4.03314387338977E-04 -1.32368169806303E-04
Total energy (etotal) [Ha]= -2.94868592538749E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-7.00361E-08
Relative =-2.37516E-09
--- Iteration: ( 10/500) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 10, 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 -29.486859445092 -2.949E+01 2.654E-11 8.073E-07 1.025E-04 2.459E-04
ETOT 2 -29.486859444114 9.779E-10 2.140E-12 1.183E-07 9.198E-06 2.367E-04
ETOT 3 -29.486859444008 1.057E-10 6.796E-13 1.892E-08 2.864E-06 2.378E-04
ETOT 4 -29.486859406878 3.713E-08 7.427E-13 2.226E-09 1.387E-06 2.373E-04
ETOT 5 -29.486859406916 -3.770E-11 2.726E-13 7.910E-10 2.702E-07 2.373E-04
ETOT 6 -29.486859406998 -8.204E-11 4.056E-13 3.550E-10 2.193E-07 2.374E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 2.193E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.95846283E-05 sigma(3 2)= -3.28601974E-07
sigma(2 2)= 3.60291829E-06 sigma(3 1)= -1.26126004E-06
sigma(3 3)= 4.82239672E-06 sigma(2 1)= 4.66524282E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 10, 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: -8.204E-11, res2: 3.550E-10, residm: 4.056E-13, diffor: 2.193E-07, }
etotal : -2.94868594E+01
entropy : 0.00000000E+00
fermie : -1.70768416E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.95846283E-05, 4.66524282E-07, -1.26126004E-06, ]
- [ 4.66524282E-07, 3.60291829E-06, -3.28601974E-07, ]
- [ -1.26126004E-06, -3.28601974E-07, 4.82239672E-06, ]
pressure_GPa: -1.0593E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.0501E-02, -3.8272E-02, 1.8152E-01, H]
- [ -3.2431E-02, 1.8028E-01, -3.7793E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.4639E-01, -3.0055E-02, -1.7935E-01, H]
- [ 4.1912E-01, -1.5731E-01, 1.2629E-01, H]
- [ 4.3283E-01, 1.7416E-01, 8.5182E-02, H]
- [ 2.9406E-01, 1.1390E-02, -2.7115E-02, H]
cartesian_forces: # hartree/bohr
- [ 7.88765753E-03, 2.59351086E-04, -1.52947832E-04, ]
- [ -1.52878944E-08, -5.66782083E-05, -4.52277089E-05, ]
- [ -6.95375889E-06, -7.48706492E-05, -4.67227832E-05, ]
- [ -7.79159671E-03, -8.33858725E-05, 1.67350819E-04, ]
- [ -1.39602596E-04, -5.68042650E-05, 4.36067363E-05, ]
- [ -9.17671065E-05, 3.33673113E-05, 1.07411813E-06, ]
- [ -9.51194526E-05, -4.66258034E-05, -3.23127334E-06, ]
- [ 2.37397391E-04, 2.56464013E-05, 3.60979243E-05, ]
force_length_stats: {min: 7.25118279E-05, max: 7.89340213E-03, mean: 2.05628796E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.31785619
2 0.79977 0.35245574
3 0.79977 0.35005331
4 1.11029 2.30598791
5 0.79977 0.33628659
6 0.79977 0.33309605
7 0.79977 0.33603643
8 0.79977 0.31489435
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.217716341570296
Compensation charge over fine fft grid = 1.217731520492259
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.08411 1.72585 -0.00317 -0.00320 0.00241 -0.00477 -0.00481 0.00363
1.72585 2.74689 -0.00482 -0.00487 0.00367 -0.00726 -0.00734 0.00552
-0.00317 -0.00482 -0.41000 0.00319 0.00203 -0.44888 0.00428 0.00272
-0.00320 -0.00487 0.00319 -0.41009 0.00187 0.00428 -0.44901 0.00251
0.00241 0.00367 0.00203 0.00187 -0.40498 0.00272 0.00251 -0.44216
-0.00477 -0.00726 -0.44888 0.00428 0.00272 -0.44582 0.00571 0.00362
-0.00481 -0.00734 0.00428 -0.44901 0.00251 0.00571 -0.44598 0.00335
0.00363 0.00552 0.00272 0.00251 -0.44216 0.00362 0.00335 -0.43684
Atom # 8
-0.04816
Augmentation waves occupancies Rhoij:
Atom # 1
2.29599 -0.18587 0.14558 0.14739 -0.12962 -0.09260 -0.09366 0.07787
-0.18587 0.03157 -0.09202 -0.09300 0.07439 0.00867 0.00879 -0.00895
0.14558 -0.09202 1.11038 -0.11251 -0.07548 -0.07333 0.08039 0.04965
0.14739 -0.09300 -0.11251 1.11386 -0.06944 0.08040 -0.07561 0.04568
-0.12962 0.07439 -0.07548 -0.06944 0.88938 0.04956 0.04559 0.06143
-0.09260 0.00867 -0.07333 0.08040 0.04956 0.01591 -0.00369 0.00111
-0.09366 0.00879 0.08039 -0.07561 0.04559 -0.00369 0.01589 0.00124
0.07787 -0.00895 0.04965 0.04568 0.06143 0.00111 0.00124 0.01222
Atom # 8
1.58369
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-5.79509600918647E-01 -3.61671442545171E-01 1.71533474080129E+00
-6.16190952320318E-01 1.70362246544479E+00 -3.57142264001307E-01
7.55890453154257E+00 0.00000000000000E+00 0.00000000000000E+00
8.48135666968860E+00 -2.84019803523288E-01 -1.69486146189369E+00
7.96321775148589E+00 -1.48654914177867E+00 1.19343552221390E+00
8.22372127388603E+00 1.64582117986980E+00 8.04966643808835E-01
5.58707322911774E+00 1.07635376283326E-01 -2.56235434771237E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-3.05005053115077E-02 -3.82721103222403E-02 1.81516903788496E-01
-3.24311027537009E-02 1.80277509570878E-01 -3.77928321694505E-02
3.97837080607504E-01 0.00000000000000E+00 0.00000000000000E+00
4.46387193141505E-01 -3.00550056638400E-02 -1.79350419248009E-01
4.19116723762415E-01 -1.57306787489807E-01 1.26289473250148E-01
4.32827435467686E-01 1.74160971414793E-01 8.51816554295064E-02
2.94056485743039E-01 1.13899869082885E-02 -2.71148608223532E-02
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.37397E-04 8.05530E-05 (free atoms)
7.88765752511188E-03 2.59351085781359E-04 -1.52947831979258E-04
-1.52878943776971E-08 -5.66782082628990E-05 -4.52277089480941E-05
-6.95375889253525E-06 -7.48706491958340E-05 -4.67227832352386E-05
-7.79159671322298E-03 -8.33858725204252E-05 1.67350818836831E-04
-1.39602596431373E-04 -5.68042650381155E-05 4.36067362762478E-05
-9.17671065389603E-05 3.33673113268200E-05 1.07411812618506E-06
-9.51194526496273E-05 -4.66258033597417E-05 -3.23127333722919E-06
2.37397390517974E-04 2.56464012688365E-05 3.60979242605558E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.49865492977126E-01 -2.45086776063384E-03 1.44535701220398E-03
2.90469993176245E-07 5.35609068084396E-04 4.27401849559489E-04
1.32121418958170E-04 7.07527634900632E-04 4.41530301573004E-04
1.48040337551237E-01 7.87996495318018E-04 -1.58146523800805E-03
2.65244933219609E-03 5.36800304610191E-04 -4.12083657810542E-04
1.74357502424025E-03 -3.15321092038449E-04 -1.01504162924488E-05
1.80726960034292E-03 4.40613841749559E-04 3.05355330368159E-05
-4.51055041984151E-03 -2.42358491990505E-04 -3.41125384262252E-04
Total energy (etotal) [Ha]= -2.94868594069981E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.53123E-07
Relative =-5.19293E-09
--- Iteration: ( 11/500) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 11, 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 -29.486859629865 -2.949E+01 6.868E-11 2.073E-06 1.078E-04 3.169E-04
ETOT 2 -29.486859681150 -5.128E-08 4.450E-12 3.320E-07 1.703E-05 2.999E-04
ETOT 3 -29.486859680601 5.492E-10 1.373E-12 2.355E-08 3.809E-06 3.030E-04
ETOT 4 -29.486859680592 8.693E-12 1.996E-12 4.464E-09 1.469E-06 3.025E-04
ETOT 5 -29.486859680614 -2.197E-11 8.190E-13 9.040E-10 5.279E-07 3.025E-04
ETOT 6 -29.486859680681 -6.732E-11 8.984E-13 3.780E-10 2.133E-07 3.026E-04
ETOT 7 -29.486859680775 -9.422E-11 6.566E-13 1.893E-10 1.536E-07 3.027E-04
At SCF step 7, forces are converged :
for the second time, max diff in force= 1.536E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.96937427E-05 sigma(3 2)= -3.06085761E-07
sigma(2 2)= 3.69645233E-06 sigma(3 1)= -1.25040199E-06
sigma(3 3)= 4.96938148E-06 sigma(2 1)= 4.35318258E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 11, 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: -9.422E-11, res2: 1.893E-10, residm: 6.566E-13, diffor: 1.536E-07, }
etotal : -2.94868597E+01
entropy : 0.00000000E+00
fermie : -1.70718800E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.96937427E-05, 4.35318258E-07, -1.25040199E-06, ]
- [ 4.35318258E-07, 3.69645233E-06, -3.06085761E-07, ]
- [ -1.25040199E-06, -3.06085761E-07, 4.96938148E-06, ]
pressure_GPa: -1.0627E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.0587E-02, -3.8417E-02, 1.8143E-01, H]
- [ -3.2560E-02, 1.8016E-01, -3.7912E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.4637E-01, -3.0214E-02, -1.7937E-01, H]
- [ 4.1909E-01, -1.5728E-01, 1.2636E-01, H]
- [ 4.3288E-01, 1.7416E-01, 8.5142E-02, H]
- [ 2.9405E-01, 1.1520E-02, -2.7126E-02, H]
cartesian_forces: # hartree/bohr
- [ 7.88565659E-03, 2.41135273E-04, -1.78536960E-04, ]
- [ 2.31704402E-06, -3.23534790E-05, -4.66118944E-05, ]
- [ 1.31566193E-06, -8.16573883E-05, -2.19778362E-05, ]
- [ -7.78098720E-03, -6.39231193E-05, 1.27144042E-04, ]
- [ -1.77148273E-04, -1.57620039E-05, 1.42136162E-04, ]
- [ -1.28260472E-04, 5.67068267E-05, -2.52595185E-05, ]
- [ -1.05587630E-04, -1.02222945E-04, -5.94403916E-05, ]
- [ 3.02694287E-04, -1.92316353E-06, 6.25463976E-05, ]
force_length_stats: {min: 5.67871904E-05, max: 7.89136246E-03, mean: 2.08159962E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.31786636
2 0.79977 0.35344304
3 0.79977 0.34986835
4 1.11029 2.30586110
5 0.79977 0.33679281
6 0.79977 0.33151164
7 0.79977 0.33602924
8 0.79977 0.31458974
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.217694260130624
Compensation charge over fine fft grid = 1.217709490297396
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.08411 1.72585 -0.00316 -0.00320 0.00242 -0.00476 -0.00481 0.00364
1.72585 2.74688 -0.00481 -0.00486 0.00368 -0.00725 -0.00733 0.00555
-0.00316 -0.00481 -0.40998 0.00320 0.00203 -0.44886 0.00429 0.00272
-0.00320 -0.00486 0.00320 -0.41008 0.00188 0.00429 -0.44898 0.00251
0.00242 0.00368 0.00203 0.00188 -0.40498 0.00272 0.00251 -0.44216
-0.00476 -0.00725 -0.44886 0.00429 0.00272 -0.44578 0.00572 0.00363
-0.00481 -0.00733 0.00429 -0.44898 0.00251 0.00572 -0.44595 0.00335
0.00364 0.00555 0.00272 0.00251 -0.44216 0.00363 0.00335 -0.43684
Atom # 8
-0.04816
Augmentation waves occupancies Rhoij:
Atom # 1
2.29602 -0.18590 0.14531 0.14718 -0.13007 -0.09243 -0.09353 0.07815
-0.18590 0.03157 -0.09186 -0.09287 0.07468 0.00865 0.00878 -0.00898
0.14531 -0.09186 1.11015 -0.11281 -0.07566 -0.07316 0.08060 0.04977
0.14718 -0.09287 -0.11281 1.11370 -0.06951 0.08060 -0.07549 0.04573
-0.13007 0.07468 -0.07566 -0.06951 0.88985 0.04969 0.04564 0.06113
-0.09243 0.00865 -0.07316 0.08060 0.04969 0.01592 -0.00370 0.00112
-0.09353 0.00878 0.08060 -0.07549 0.04564 -0.00370 0.01590 0.00124
0.07815 -0.00898 0.04977 0.04573 0.06113 0.00112 0.00124 0.01221
Atom # 8
1.58338
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-5.81161343834235E-01 -3.63036539253308E-01 1.71447324411010E+00
-6.18633782528123E-01 1.70250161077615E+00 -3.58267548556070E-01
7.55890453154257E+00 0.00000000000000E+00 0.00000000000000E+00
8.48102405577722E+00 -2.85524864355879E-01 -1.69507717666008E+00
7.96263979421497E+00 -1.48633171880174E+00 1.19405579752203E+00
8.22469781196591E+00 1.64581787278924E+00 8.04592271629632E-01
5.58696258147541E+00 1.08866262418622E-01 -2.56337071720891E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-3.05874391491703E-02 -3.84165650003501E-02 1.81425740117471E-01
-3.25596727646380E-02 1.80158900611233E-01 -3.79119099001132E-02
3.97837080607504E-01 0.00000000000000E+00 0.00000000000000E+00
4.46369687146169E-01 -3.02142713604104E-02 -1.79373246207416E-01
4.19086304958683E-01 -1.57283779767380E-01 1.26355110848892E-01
4.32878832208732E-01 1.74160621459179E-01 8.51420393258869E-02
2.94050662182917E-01 1.15202394093780E-02 -2.71256160551207E-02
Cartesian forces (fcart) [Ha/bohr]; max,rms= 3.02694E-04 1.06245E-04 (free atoms)
7.88565658618610E-03 2.41135272682893E-04 -1.78536960238952E-04
2.31704401652080E-06 -3.23534790476686E-05 -4.66118943904193E-05
1.31566192572271E-06 -8.16573883210175E-05 -2.19778362048927E-05
-7.78098720304794E-03 -6.39231192554226E-05 1.27144041644873E-04
-1.77148273276590E-04 -1.57620038698154E-05 1.42136161707066E-04
-1.28260472135234E-04 5.67068267414846E-05 -2.52595185347009E-05
-1.05587630279739E-04 -1.02222945398399E-04 -5.94403915877280E-05
3.02694286611160E-04 -1.92316353205464E-06 6.25463976047530E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.49827475137536E-01 -2.27872832685334E-03 1.68717427425809E-03
-4.40238363138951E-05 3.05740377000468E-04 4.40482401989462E-04
-2.49975765887315E-05 7.71662319633615E-04 2.07690552136236E-04
1.47838756857911E-01 6.04073476963743E-04 -1.20151119354405E-03
3.36581719225521E-03 1.48950936569755E-04 -1.34318672813177E-03
2.43694897056944E-03 -5.35879512707030E-04 2.38702450152923E-04
2.00616497531503E-03 9.66006834014870E-04 5.61711700504030E-04
-5.75119144561203E-03 1.81738953779163E-05 -5.91063457364915E-04
Total energy (etotal) [Ha]= -2.94868596807753E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-2.73777E-07
Relative =-9.28472E-09
--- Iteration: ( 12/500) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 12, 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 -29.486860104890 -2.949E+01 1.168E-10 3.575E-06 8.018E-05 2.961E-04
ETOT 2 -29.486860153116 -4.823E-08 7.430E-12 5.618E-07 2.193E-05 2.741E-04
ETOT 3 -29.486860152115 1.001E-09 2.953E-12 3.040E-08 5.230E-06 2.788E-04
ETOT 4 -29.486860152148 -3.305E-11 3.168E-12 5.324E-09 1.451E-06 2.783E-04
ETOT 5 -29.486860152179 -3.061E-11 2.560E-12 9.860E-10 6.106E-07 2.784E-04
ETOT 6 -29.486860152260 -8.172E-11 1.969E-12 3.604E-10 2.365E-07 2.785E-04
ETOT 7 -29.486860152338 -7.732E-11 1.963E-12 1.857E-10 1.370E-07 2.786E-04
At SCF step 7, forces are converged :
for the second time, max diff in force= 1.370E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.96585083E-05 sigma(3 2)= -2.81883833E-07
sigma(2 2)= 3.72169598E-06 sigma(3 1)= -1.22226956E-06
sigma(3 3)= 5.05842640E-06 sigma(2 1)= 3.98626220E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 12, 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: -7.732E-11, res2: 1.857E-10, residm: 1.963E-12, diffor: 1.370E-07, }
etotal : -2.94868602E+01
entropy : 0.00000000E+00
fermie : -1.70635895E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.96585083E-05, 3.98626220E-07, -1.22226956E-06, ]
- [ 3.98626220E-07, 3.72169598E-06, -2.81883833E-07, ]
- [ -1.22226956E-06, -2.81883833E-07, 5.05842640E-06, ]
pressure_GPa: -1.0635E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.0722E-02, -3.8645E-02, 1.8128E-01, H]
- [ -3.2759E-02, 1.7997E-01, -3.8100E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.4633E-01, -3.0463E-02, -1.7939E-01, H]
- [ 4.1903E-01, -1.5724E-01, 1.2645E-01, H]
- [ 4.3295E-01, 1.7415E-01, 8.5072E-02, H]
- [ 2.9406E-01, 1.1722E-02, -2.7134E-02, H]
cartesian_forces: # hartree/bohr
- [ 7.89762056E-03, 1.86235928E-04, -2.26633509E-04, ]
- [ -1.87706583E-07, 2.41031304E-06, -3.41458730E-05, ]
- [ 2.81541016E-06, -6.28311815E-05, 1.04237465E-05, ]
- [ -7.74100094E-03, -5.56399492E-05, 1.13824666E-04, ]
- [ -1.81155990E-04, 3.29428304E-05, 2.08282527E-04, ]
- [ -1.67068537E-04, 6.12680742E-05, -4.00349914E-05, ]
- [ -8.95757949E-05, -1.28368258E-04, -1.16002497E-04, ]
- [ 2.78553000E-04, -3.60177567E-05, 8.42859310E-05, ]
force_length_stats: {min: 3.42313524E-05, max: 7.90306631E-03, mean: 2.08644509E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.31790510
2 0.79977 0.35376502
3 0.79977 0.34821219
4 1.11029 2.30581823
5 0.79977 0.33707827
6 0.79977 0.32993526
7 0.79977 0.33666142
8 0.79977 0.31502014
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.217727658221667
Compensation charge over fine fft grid = 1.217742926937354
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.08410 1.72584 -0.00315 -0.00319 0.00244 -0.00475 -0.00480 0.00366
1.72584 2.74686 -0.00480 -0.00485 0.00371 -0.00723 -0.00731 0.00558
-0.00315 -0.00480 -0.40995 0.00322 0.00204 -0.44882 0.00431 0.00273
-0.00319 -0.00485 0.00322 -0.41005 0.00188 0.00431 -0.44895 0.00252
0.00244 0.00371 0.00204 0.00188 -0.40498 0.00273 0.00252 -0.44216
-0.00475 -0.00723 -0.44882 0.00431 0.00273 -0.44573 0.00575 0.00365
-0.00480 -0.00731 0.00431 -0.44895 0.00252 0.00575 -0.44590 0.00336
0.00366 0.00558 0.00273 0.00252 -0.44216 0.00365 0.00336 -0.43684
Atom # 8
-0.04816
Augmentation waves occupancies Rhoij:
Atom # 1
2.29611 -0.18595 0.14490 0.14685 -0.13079 -0.09218 -0.09333 0.07861
-0.18595 0.03157 -0.09160 -0.09267 0.07514 0.00862 0.00876 -0.00902
0.14490 -0.09160 1.10983 -0.11332 -0.07595 -0.07292 0.08093 0.04997
0.14685 -0.09267 -0.11332 1.11347 -0.06961 0.08093 -0.07532 0.04580
-0.13079 0.07514 -0.07595 -0.06961 0.89061 0.04989 0.04571 0.06066
-0.09218 0.00862 -0.07292 0.08093 0.04989 0.01594 -0.00371 0.00112
-0.09333 0.00876 0.08093 -0.07532 0.04571 -0.00371 0.01592 0.00125
0.07861 -0.00902 0.04997 0.04580 0.06066 0.00112 0.00125 0.01220
Atom # 8
1.58348
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-5.83725684110462E-01 -3.65194019437558E-01 1.71308461682677E+00
-6.22430059935286E-01 1.70067368965195E+00 -3.60041219695639E-01
7.55890453154257E+00 0.00000000000000E+00 0.00000000000000E+00
8.48028784600203E+00 -2.87877333495759E-01 -1.69523873264582E+00
7.96156836810380E+00 -1.48592965539514E+00 1.19499180186404E+00
8.22608635923739E+00 1.64569279229572E+00 8.03931108439445E-01
5.58714286743512E+00 1.10770367778202E-01 -2.56413736126536E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-3.07224044268664E-02 -3.86448697817521E-02 1.81278795431404E-01
-3.27594768386993E-02 1.79965469804440E-01 -3.80995999677925E-02
3.97837080607504E-01 0.00000000000000E+00 0.00000000000000E+00
4.46330939263265E-01 -3.04632098937311E-02 -1.79390342078923E-01
4.19029914110726E-01 -1.57241233375148E-01 1.26454158927411E-01
4.32951913644073E-01 1.74147385428119E-01 8.50720749671371E-02
2.94060150917638E-01 1.17217320400214E-02 -2.71337286906387E-02
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.78553E-04 1.15408E-04 (free atoms)
7.89762055723943E-03 1.86235928036552E-04 -2.26633508925051E-04
-1.87706582528378E-07 2.41031303771551E-06 -3.41458729920773E-05
2.81541015669386E-06 -6.28311814880803E-05 1.04237464606657E-05
-7.74100093803134E-03 -5.56399492231687E-05 1.13824665858918E-04
-1.81155990353231E-04 3.29428303500854E-05 2.08282526880334E-04
-1.67068537392831E-04 6.12680742356110E-05 -4.00349913939196E-05
-8.95757949293343E-05 -1.28368258283229E-04 -1.16002496896579E-04
2.78552999893139E-04 -3.60177566654856E-05 8.42859310077087E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.50054790587549E-01 -1.75992951994542E-03 2.14168665934173E-03
3.56642506803918E-06 -2.27774582064116E-05 3.22678499775130E-04
-5.34927929771834E-05 5.93754665062359E-04 -9.85044040532906E-05
1.47079017822595E-01 5.25797520158944E-04 -1.07564309236678E-03
3.44196381671138E-03 -3.11309746808307E-04 -1.96826987901915E-03
3.17430221046378E-03 -5.78983301526524E-04 3.78330668672540E-04
1.70194010365735E-03 1.21308004077651E-03 1.09622359567267E-03
-5.29250699796964E-03 3.40367800488839E-04 -7.96502048022847E-04
Total energy (etotal) [Ha]= -2.94868601523377E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.71562E-07
Relative =-1.59923E-08
--- Iteration: ( 13/500) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 13, 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 -29.486860502006 -2.949E+01 1.248E-10 4.071E-06 1.235E-04 1.860E-04
ETOT 2 -29.486860494420 7.586E-09 2.783E-12 6.188E-07 2.246E-05 1.821E-04
ETOT 3 -29.486860493348 1.073E-09 9.104E-13 3.183E-08 5.641E-06 1.837E-04
ETOT 4 -29.486860493475 -1.274E-10 1.249E-12 3.790E-09 1.084E-06 1.841E-04
ETOT 5 -29.486860493538 -6.268E-11 1.495E-12 9.173E-10 5.177E-07 1.842E-04
ETOT 6 -29.486860493666 -1.282E-10 1.470E-12 2.626E-10 3.762E-07 1.845E-04
ETOT 7 -29.486860493740 -7.377E-11 2.034E-12 1.186E-10 1.713E-07 1.846E-04
At SCF step 7, forces are converged :
for the second time, max diff in force= 1.713E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.94292131E-05 sigma(3 2)= -2.77013048E-07
sigma(2 2)= 3.61969713E-06 sigma(3 1)= -1.17953784E-06
sigma(3 3)= 4.98469714E-06 sigma(2 1)= 3.76117350E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 13, 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: -7.377E-11, res2: 1.186E-10, residm: 2.034E-12, diffor: 1.713E-07, }
etotal : -2.94868605E+01
entropy : 0.00000000E+00
fermie : -1.70543883E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.94292131E-05, 3.76117350E-07, -1.17953784E-06, ]
- [ 3.76117350E-07, 3.61969713E-06, -2.77013048E-07, ]
- [ -1.17953784E-06, -2.77013048E-07, 4.98469714E-06, ]
pressure_GPa: -1.0595E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.0865E-02, -3.8882E-02, 1.8112E-01, H]
- [ -3.2970E-02, 1.7976E-01, -3.8293E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.4628E-01, -3.0718E-02, -1.7938E-01, H]
- [ 4.1896E-01, -1.5719E-01, 1.2655E-01, H]
- [ 4.3302E-01, 1.7412E-01, 8.4981E-02, H]
- [ 2.9409E-01, 1.1927E-02, -2.7130E-02, H]
cartesian_forces: # hartree/bohr
- [ 7.91890634E-03, 1.11596360E-04, -2.79443599E-04, ]
- [ -5.86169009E-06, 3.18560418E-05, -9.13843131E-06, ]
- [ -2.85763463E-06, -1.92844806E-05, 3.50934024E-05, ]
- [ -7.69544350E-03, -7.11017143E-05, 1.57349346E-04, ]
- [ -1.25516806E-04, 5.84074339E-05, 1.66411762E-04, ]
- [ -1.84611970E-04, 3.03571220E-05, -2.42139479E-05, ]
- [ -4.22669936E-05, -8.40108152E-05, -1.31406997E-04, ]
- [ 1.37652251E-04, -5.78199476E-05, 8.53484653E-05, ]
force_length_stats: {min: 3.36552780E-05, max: 7.92462114E-03, mean: 2.05431129E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.31796219
2 0.79977 0.35400734
3 0.79977 0.34602446
4 1.11029 2.30594299
5 0.79977 0.33611620
6 0.79977 0.32921709
7 0.79977 0.33665531
8 0.79977 0.31503593
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.217831052574487
Compensation charge over fine fft grid = 1.217846370641337
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.08410 1.72583 -0.00315 -0.00318 0.00246 -0.00473 -0.00479 0.00369
1.72583 2.74684 -0.00479 -0.00484 0.00373 -0.00721 -0.00730 0.00562
-0.00315 -0.00479 -0.40992 0.00323 0.00205 -0.44877 0.00432 0.00274
-0.00318 -0.00484 0.00323 -0.41002 0.00188 0.00432 -0.44890 0.00252
0.00246 0.00373 0.00205 0.00188 -0.40498 0.00274 0.00252 -0.44215
-0.00473 -0.00721 -0.44877 0.00432 0.00274 -0.44567 0.00577 0.00366
-0.00479 -0.00730 0.00432 -0.44890 0.00252 0.00577 -0.44584 0.00337
0.00369 0.00562 0.00274 0.00252 -0.44215 0.00366 0.00337 -0.43683
Atom # 8
-0.04816
Augmentation waves occupancies Rhoij:
Atom # 1
2.29623 -0.18603 0.14449 0.14652 -0.13157 -0.09192 -0.09312 0.07910
-0.18603 0.03156 -0.09134 -0.09246 0.07562 0.00859 0.00873 -0.00906
0.14449 -0.09134 1.10953 -0.11384 -0.07627 -0.07267 0.08128 0.05018
0.14652 -0.09246 -0.11384 1.11326 -0.06972 0.08128 -0.07514 0.04587
-0.13157 0.07562 -0.07627 -0.06972 0.89143 0.05010 0.04578 0.06016
-0.09192 0.00859 -0.07267 0.08128 0.05010 0.01596 -0.00371 0.00112
-0.09312 0.00873 0.08128 -0.07514 0.04578 -0.00371 0.01594 0.00125
0.07910 -0.00906 0.05018 0.04587 0.06016 0.00112 0.00125 0.01218
Atom # 8
1.58412
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-5.86427835555974E-01 -3.67434879611731E-01 1.71159361063640E+00
-6.26422270150890E-01 1.69869223734657E+00 -3.61870787214290E-01
7.55890453154257E+00 0.00000000000000E+00 0.00000000000000E+00
8.47933172544190E+00 -2.90284844652434E-01 -1.69515948656743E+00
7.96023730890648E+00 -1.48544434754452E+00 1.19592836139134E+00
8.22747275001364E+00 1.64541820420088E+00 8.03074809339049E-01
5.58765094252238E+00 1.12708318325002E-01 -2.56383096959340E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-3.08646229239986E-02 -3.88819978425112E-02 1.81121016998561E-01
-3.29695931658363E-02 1.79755792311806E-01 -3.82932049962212E-02
3.97837080607504E-01 0.00000000000000E+00 0.00000000000000E+00
4.46280617128521E-01 -3.07179729790935E-02 -1.79381956250522E-01
4.18959858363499E-01 -1.57189878047039E-01 1.26553265755697E-01
4.33024881579665E-01 1.74118328486866E-01 8.49814613057194E-02
2.94086891711704E-01 1.19268061719579E-02 -2.71304864507239E-02
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.84612E-04 8.84685E-05 (free atoms)
7.91890634328111E-03 1.11596360055486E-04 -2.79443598789646E-04
-5.86169009096675E-06 3.18560417922116E-05 -9.13843131089375E-06
-2.85763462532923E-06 -1.92844806193866E-05 3.50934023785852E-05
-7.69544349968471E-03 -7.11017142887141E-05 1.57349346213133E-04
-1.25516806346450E-04 5.84074338824654E-05 1.66411761595648E-04
-1.84611970130472E-04 3.03571220240281E-05 -2.42139478991418E-05
-4.22669935773475E-05 -8.40108152185012E-05 -1.31406997454145E-04
1.37652251174167E-04 -5.78199476275889E-05 8.53484652664606E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.50459220522341E-01 -1.05458560252434E-03 2.64074200856216E-03
1.11372111728368E-04 -3.01039594936399E-04 8.63581758879459E-05
5.42950578812553E-05 1.82238341853203E-04 -3.31632652477630E-04
1.46213426494010E-01 6.71911200028348E-04 -1.48695132171411E-03
2.38481932058255E-03 -5.51950250189298E-04 -1.57259114707887E-03
3.50762743247896E-03 -2.86874803127066E-04 2.28821807646890E-04
8.03072877969603E-04 7.93902203814837E-04 1.24179612594167E-03
-2.61539277230917E-03 5.46398505080715E-04 -8.06542996768053E-04
Total energy (etotal) [Ha]= -2.94868604937396E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.41402E-07
Relative =-1.15781E-08
--- Iteration: ( 14/500) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 14, 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 -29.486860693592 -2.949E+01 3.244E-11 2.661E-06 1.355E-04 1.692E-04
ETOT 2 -29.486860689024 4.568E-09 1.709E-12 3.941E-07 1.800E-05 1.664E-04
ETOT 3 -29.486860688414 6.099E-10 3.413E-13 2.306E-08 4.490E-06 1.678E-04
ETOT 4 -29.486860688564 -1.496E-10 1.481E-13 1.860E-09 6.187E-07 1.683E-04
ETOT 5 -29.486860688640 -7.670E-11 8.831E-14 6.734E-10 3.325E-07 1.684E-04
ETOT 6 -29.486860688781 -1.407E-10 7.156E-13 1.588E-10 3.472E-07 1.687E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 3.472E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.91767071E-05 sigma(3 2)= -2.97291842E-07
sigma(2 2)= 3.46545666E-06 sigma(3 1)= -1.14884365E-06
sigma(3 3)= 4.80223958E-06 sigma(2 1)= 3.82664575E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 14, 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: -1.407E-10, res2: 1.588E-10, residm: 7.156E-13, diffor: 3.472E-07, }
etotal : -2.94868607E+01
entropy : 0.00000000E+00
fermie : -1.70494742E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.91767071E-05, 3.82664575E-07, -1.14884365E-06, ]
- [ 3.82664575E-07, 3.46545666E-06, -2.97291842E-07, ]
- [ -1.14884365E-06, -2.97291842E-07, 4.80223958E-06, ]
pressure_GPa: -1.0537E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.0938E-02, -3.8997E-02, 1.8104E-01, H]
- [ -3.3077E-02, 1.7965E-01, -3.8385E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.4625E-01, -3.0838E-02, -1.7935E-01, H]
- [ 4.1891E-01, -1.5716E-01, 1.2660E-01, H]
- [ 4.3306E-01, 1.7409E-01, 8.4915E-02, H]
- [ 2.9411E-01, 1.2022E-02, -2.7116E-02, H]
cartesian_forces: # hartree/bohr
- [ 7.93260366E-03, 6.57892945E-05, -3.05328940E-04, ]
- [ -9.54807203E-06, 3.93381039E-05, 1.17981860E-05, ]
- [ -9.02242361E-06, 1.79770407E-05, 3.87486716E-05, ]
- [ -7.69015213E-03, -9.82970784E-05, 2.28245587E-04, ]
- [ -4.84561427E-05, 4.41104306E-05, 4.83113488E-05, ]
- [ -1.68743295E-04, -1.23044675E-05, 9.15957794E-06, ]
- [ 4.05785059E-06, -3.16595170E-06, -9.76035654E-05, ]
- [ -1.07394424E-05, -5.34473722E-05, 6.66691341E-05, ]
force_length_stats: {min: 4.21645502E-05, max: 7.93875021E-03, mean: 2.01918111E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.31800047
2 0.79977 0.35295379
3 0.79977 0.34712654
4 1.11029 2.30613954
5 0.79977 0.33556346
6 0.79977 0.32954745
7 0.79977 0.33611479
8 0.79977 0.31476232
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.217934503601857
Compensation charge over fine fft grid = 1.217949883342275
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.08409 1.72582 -0.00314 -0.00318 0.00246 -0.00473 -0.00478 0.00370
1.72582 2.74683 -0.00478 -0.00484 0.00375 -0.00720 -0.00729 0.00564
-0.00314 -0.00478 -0.40990 0.00324 0.00205 -0.44875 0.00433 0.00275
-0.00318 -0.00484 0.00324 -0.41000 0.00189 0.00433 -0.44888 0.00252
0.00246 0.00375 0.00205 0.00189 -0.40497 0.00275 0.00252 -0.44215
-0.00473 -0.00720 -0.44875 0.00433 0.00275 -0.44563 0.00578 0.00367
-0.00478 -0.00729 0.00433 -0.44888 0.00252 0.00578 -0.44581 0.00337
0.00370 0.00564 0.00275 0.00252 -0.44215 0.00367 0.00337 -0.43683
Atom # 8
-0.04817
Augmentation waves occupancies Rhoij:
Atom # 1
2.29630 -0.18607 0.14429 0.14636 -0.13197 -0.09180 -0.09302 0.07935
-0.18607 0.03157 -0.09121 -0.09235 0.07587 0.00858 0.00872 -0.00909
0.14429 -0.09121 1.10939 -0.11410 -0.07644 -0.07255 0.08144 0.05029
0.14636 -0.09235 -0.11410 1.11316 -0.06979 0.08145 -0.07505 0.04591
-0.13197 0.07587 -0.07644 -0.06979 0.89186 0.05021 0.04583 0.05990
-0.09180 0.00858 -0.07255 0.08145 0.05021 0.01597 -0.00372 0.00112
-0.09302 0.00872 0.08144 -0.07505 0.04583 -0.00372 0.01595 0.00126
0.07935 -0.00909 0.05029 0.04591 0.05990 0.00112 0.00126 0.01218
Atom # 8
1.58480
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-5.87819007677574E-01 -3.68517475890190E-01 1.71082248881726E+00
-6.28465179670488E-01 1.69765615325853E+00 -3.62739283537318E-01
7.55890453154257E+00 0.00000000000000E+00 0.00000000000000E+00
8.47870878372902E+00 -2.91418574101781E-01 -1.69490184966877E+00
7.95931813341578E+00 -1.48516259106710E+00 1.19637329462990E+00
8.22815253561703E+00 1.64517369655166E+00 8.02449194055625E-01
5.58811074041996E+00 1.13606359719364E-01 -2.56245655553633E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-3.09378425093460E-02 -3.89965582952582E-02 1.81039416806059E-01
-3.30771147194994E-02 1.79646153783972E-01 -3.83851093690284E-02
3.97837080607504E-01 0.00000000000000E+00 0.00000000000000E+00
4.46247830722580E-01 -3.08379443493948E-02 -1.79354693086642E-01
4.18911480706094E-01 -1.57160062546783E-01 1.26600348638085E-01
4.33060659769317E-01 1.74092454661551E-01 8.49152586302248E-02
2.94111091601050E-01 1.20218370073401E-02 -2.71159423866278E-02
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.68743E-04 5.57728E-05 (free atoms)
7.93260366011893E-03 6.57892945040966E-05 -3.05328940293042E-04
-9.54807202513590E-06 3.93381039305133E-05 1.17981860201293E-05
-9.02242361444665E-06 1.79770407237728E-05 3.87486715586077E-05
-7.69015213488830E-03 -9.82970783566448E-05 2.28245587256225E-04
-4.84561427247518E-05 4.41104306021939E-05 4.83113487818884E-05
-1.68743295054322E-04 -1.23044675295938E-05 9.15957793744213E-06
4.05785059472858E-06 -3.16595169605399E-06 -9.76035653561756E-05
-1.07394424066976E-05 -5.34473721782840E-05 6.66691340949252E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.50719469542260E-01 -6.21708833063713E-04 2.88535848576925E-03
1.81413368477582E-04 -3.71745082143351E-04 -1.11492857890222E-04
1.71426048674486E-04 -1.69883034839653E-04 -3.66174946228842E-04
1.46112890562878E-01 9.28907390470293E-04 -2.15692079957133E-03
9.20666711770284E-04 -4.16843569190732E-04 -4.56542245988845E-04
3.20612260603212E-03 1.16277218154661E-04 -8.65580115088281E-05
-7.70991612998430E-05 2.99182435277102E-05 9.22353692615859E-04
2.04049405727255E-04 5.05077667084784E-04 -6.30023317197043E-04
Total energy (etotal) [Ha]= -2.94868606887810E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.95041E-07
Relative =-6.61452E-09
--- Iteration: ( 15/500) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 15, 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 -29.486860773908 -2.949E+01 2.329E-11 1.041E-06 8.057E-05 1.405E-04
ETOT 2 -29.486860772722 1.186E-09 6.698E-12 1.470E-07 1.037E-05 1.393E-04
ETOT 3 -29.486860772613 1.086E-10 4.612E-12 1.307E-08 2.629E-06 1.405E-04
ETOT 4 -29.486860772738 -1.246E-10 8.608E-13 8.193E-10 4.539E-07 1.409E-04
ETOT 5 -29.486860772851 -1.131E-10 4.906E-13 3.062E-10 3.006E-07 1.412E-04
At SCF step 5, forces are converged :
for the second time, max diff in force= 3.006E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.90506987E-05 sigma(3 2)= -3.21974254E-07
sigma(2 2)= 3.37542783E-06 sigma(3 1)= -1.14172760E-06
sigma(3 3)= 4.66917598E-06 sigma(2 1)= 4.01607758E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 15, 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: -1.131E-10, res2: 3.062E-10, residm: 4.906E-13, diffor: 3.006E-07, }
etotal : -2.94868608E+01
entropy : 0.00000000E+00
fermie : -1.70481781E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.90506987E-05, 4.01607758E-07, -1.14172760E-06, ]
- [ 4.01607758E-07, 3.37542783E-06, -3.21974254E-07, ]
- [ -1.14172760E-06, -3.21974254E-07, 4.66917598E-06, ]
pressure_GPa: -1.0503E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.0957E-02, -3.9018E-02, 1.8102E-01, H]
- [ -3.3105E-02, 1.7962E-01, -3.8401E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.4624E-01, -3.0859E-02, -1.7933E-01, H]
- [ 4.1889E-01, -1.5715E-01, 1.2661E-01, H]
- [ 4.3307E-01, 1.7408E-01, 8.4879E-02, H]
- [ 2.9412E-01, 1.2036E-02, -2.7100E-02, H]
cartesian_forces: # hartree/bohr
- [ 7.93255412E-03, 5.72982832E-05, -3.07331993E-04, ]
- [ -8.78292152E-06, 3.50364001E-05, 1.91742369E-05, ]
- [ -9.01216870E-06, 3.02246732E-05, 3.33067730E-05, ]
- [ -7.71899351E-03, -1.16414101E-04, 2.75713776E-04, ]
- [ -1.33130547E-06, 1.81939593E-05, -4.01635229E-05, ]
- [ -1.41216086E-04, -3.52562379E-05, 3.10099095E-05, ]
- [ 2.64357326E-05, 4.86102348E-05, -5.90280366E-05, ]
- [ -7.96538620E-05, -3.76932117E-05, 4.73188572E-05, ]
force_length_stats: {min: 4.08942588E-05, max: 7.93871217E-03, mean: 2.01551635E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.31800919
2 0.79977 0.35295578
3 0.79977 0.34712767
4 1.11029 2.30626139
5 0.79977 0.33556902
6 0.79977 0.33091516
7 0.79977 0.33611563
8 0.79977 0.31477098
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.217984762993506
Compensation charge over fine fft grid = 1.217999802801730
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.08409 1.72582 -0.00314 -0.00318 0.00247 -0.00473 -0.00478 0.00371
1.72582 2.74683 -0.00478 -0.00483 0.00375 -0.00720 -0.00729 0.00564
-0.00314 -0.00478 -0.40990 0.00324 0.00206 -0.44874 0.00433 0.00275
-0.00318 -0.00483 0.00324 -0.41000 0.00189 0.00433 -0.44888 0.00252
0.00247 0.00375 0.00206 0.00189 -0.40497 0.00275 0.00252 -0.44215
-0.00473 -0.00720 -0.44874 0.00433 0.00275 -0.44562 0.00579 0.00367
-0.00478 -0.00729 0.00433 -0.44888 0.00252 0.00579 -0.44581 0.00337
0.00371 0.00564 0.00275 0.00252 -0.44215 0.00367 0.00337 -0.43683
Atom # 8
-0.04817
Augmentation waves occupancies Rhoij:
Atom # 1
2.29632 -0.18608 0.14425 0.14633 -0.13207 -0.09178 -0.09300 0.07942
-0.18608 0.03157 -0.09118 -0.09233 0.07594 0.00858 0.00872 -0.00910
0.14425 -0.09118 1.10935 -0.11415 -0.07649 -0.07252 0.08147 0.05032
0.14633 -0.09233 -0.11415 1.11313 -0.06981 0.08148 -0.07503 0.04593
-0.13207 0.07594 -0.07649 -0.06981 0.89198 0.05024 0.04584 0.05983
-0.09178 0.00858 -0.07252 0.08148 0.05024 0.01597 -0.00372 0.00112
-0.09300 0.00872 0.08147 -0.07503 0.04584 -0.00372 0.01595 0.00126
0.07942 -0.00910 0.05032 0.04593 0.05983 0.00112 0.00126 0.01218
Atom # 8
1.58512
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-5.88189798186953E-01 -3.68719317631966E-01 1.71063575198693E+00
-6.28997210050449E-01 1.69740160132160E+00 -3.62885533070263E-01
7.55890453154257E+00 0.00000000000000E+00 0.00000000000000E+00
8.47846576763183E+00 -2.91619271492369E-01 -1.69471164627354E+00
7.95881805087803E+00 -1.48509487530074E+00 1.19648488120719E+00
8.22833447933998E+00 1.64507522634181E+00 8.02110777943012E-01
5.58829552263804E+00 1.13739004336032E-01 -2.56091299927037E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-3.09573577993133E-02 -3.90179172097318E-02 1.81019656294913E-01
-3.31051163184447E-02 1.79619217071068E-01 -3.84005855100808E-02
3.97837080607504E-01 0.00000000000000E+00 0.00000000000000E+00
4.46235040401675E-01 -3.08591821685047E-02 -1.79334565743232E-01
4.18885160572528E-01 -1.57152896857221E-01 1.26612156741502E-01
4.33070235754736E-01 1.74082034533525E-01 8.48794474013769E-02
2.94120816980949E-01 1.20358734747124E-02 -2.70996084578875E-02
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.41216E-04 4.96765E-05 (free atoms)
7.93255412012236E-03 5.72982832220719E-05 -3.07331992620397E-04
-8.78292151807962E-06 3.50364000634757E-05 1.91742368655031E-05
-9.01216870221922E-06 3.02246732102012E-05 3.33067729842356E-05
-7.71899350895861E-03 -1.16414100945415E-04 2.75713775545475E-04
-1.33130546714645E-06 1.81939593050336E-05 -4.01635228782424E-05
-1.41216086052208E-04 -3.52562379262317E-05 3.10099094759922E-05
2.64357325540440E-05 4.86102348006018E-05 -5.90280365746752E-05
-7.96538619781349E-05 -3.76932117297377E-05 4.73188572021093E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.50718528282325E-01 -5.41468776448579E-04 2.90428733026275E-03
1.66875508843513E-04 -3.31093980599846E-04 -1.81196538379004E-04
1.71231205342165E-04 -2.85623161836401E-04 -3.14749004701026E-04
1.46660876670214E-01 1.10011325393417E-03 -2.60549517890474E-03
2.52948038757825E-05 -1.71932915432567E-04 3.79545291199391E-04
2.68310563499196E-03 3.33171448402889E-04 -2.93043644548126E-04
-5.02278918526835E-04 -4.59366718865687E-04 5.57814945630681E-04
1.51342337758456E-03 3.56200850846021E-04 -4.47163200559932E-04
Total energy (etotal) [Ha]= -2.94868607728512E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.40701E-08
Relative =-2.85110E-09
--- Iteration: ( 16/500) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 16, 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 -29.486860852918 -2.949E+01 6.775E-11 3.377E-07 6.355E-05 1.094E-04
ETOT 2 -29.486860853130 -2.120E-10 1.248E-11 5.144E-08 3.289E-06 1.079E-04
ETOT 3 -29.486860853232 -1.028E-10 6.556E-12 1.359E-08 2.295E-06 1.085E-04
ETOT 4 -29.486860853258 -2.575E-11 4.523E-12 7.626E-10 1.160E-06 1.082E-04
ETOT 5 -29.486860853302 -4.375E-11 1.294E-12 3.507E-10 2.371E-07 1.081E-04
ETOT 6 -29.486860853357 -5.532E-11 2.252E-13 1.102E-10 3.024E-07 1.080E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 3.024E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.89902393E-05 sigma(3 2)= -3.49975748E-07
sigma(2 2)= 3.33239084E-06 sigma(3 1)= -1.15067773E-06
sigma(3 3)= 4.57745070E-06 sigma(2 1)= 4.28940405E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 16, 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: -5.532E-11, res2: 1.102E-10, residm: 2.252E-13, diffor: 3.024E-07, }
etotal : -2.94868609E+01
entropy : 0.00000000E+00
fermie : -1.70475482E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.89902393E-05, 4.28940405E-07, -1.15067773E-06, ]
- [ 4.28940405E-07, 3.33239084E-06, -3.49975748E-07, ]
- [ -1.15067773E-06, -3.49975748E-07, 4.57745070E-06, ]
pressure_GPa: -1.0484E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.0971E-02, -3.9024E-02, 1.8101E-01, H]
- [ -3.3124E-02, 1.7961E-01, -3.8403E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.4622E-01, -3.0868E-02, -1.7932E-01, H]
- [ 4.1885E-01, -1.5715E-01, 1.2662E-01, H]
- [ 4.3308E-01, 1.7408E-01, 8.4841E-02, H]
- [ 2.9412E-01, 1.2036E-02, -2.7078E-02, H]
cartesian_forces: # hartree/bohr
- [ 7.92319248E-03, 6.53506934E-05, -3.00428386E-04, ]
- [ -4.32627574E-06, 2.84868008E-05, 1.88674548E-05, ]
- [ -3.01393522E-06, 2.82308536E-05, 2.70368591E-05, ]
- [ -7.77422519E-03, -1.29684860E-04, 3.10114033E-04, ]
- [ 3.05440709E-05, -1.13156671E-05, -1.03414215E-04, ]
- [ -1.03516840E-04, -4.46476881E-05, 4.36479381E-05, ]
- [ 3.93841310E-05, 7.91214856E-05, -2.19685431E-05, ]
- [ -1.08038451E-04, -1.55416184E-05, 2.61448588E-05, ]
force_length_stats: {min: 3.44411866E-05, max: 7.92915551E-03, mean: 2.02711403E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.31800553
2 0.79977 0.35295741
3 0.79977 0.34712847
4 1.11029 2.30633818
5 0.79977 0.33557223
6 0.79977 0.33091449
7 0.79977 0.33611490
8 0.79977 0.31477730
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.218009616416815
Compensation charge over fine fft grid = 1.218025011152430
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.08409 1.72582 -0.00314 -0.00318 0.00247 -0.00473 -0.00478 0.00371
1.72582 2.74683 -0.00478 -0.00483 0.00375 -0.00720 -0.00729 0.00565
-0.00314 -0.00478 -0.40989 0.00324 0.00206 -0.44874 0.00434 0.00275
-0.00318 -0.00483 0.00324 -0.41000 0.00189 0.00434 -0.44887 0.00253
0.00247 0.00375 0.00206 0.00189 -0.40497 0.00275 0.00253 -0.44215
-0.00473 -0.00720 -0.44874 0.00434 0.00275 -0.44562 0.00579 0.00368
-0.00478 -0.00729 0.00434 -0.44887 0.00253 0.00579 -0.44580 0.00337
0.00371 0.00565 0.00275 0.00253 -0.44215 0.00368 0.00337 -0.43683
Atom # 8
-0.04817
Augmentation waves occupancies Rhoij:
Atom # 1
2.29631 -0.18607 0.14423 0.14631 -0.13214 -0.09176 -0.09299 0.07946
-0.18607 0.03157 -0.09116 -0.09232 0.07598 0.00857 0.00872 -0.00910
0.14423 -0.09116 1.10931 -0.11415 -0.07652 -0.07249 0.08148 0.05035
0.14631 -0.09232 -0.11415 1.11310 -0.06983 0.08148 -0.07501 0.04594
-0.13214 0.07598 -0.07652 -0.06983 0.89204 0.05027 0.04585 0.05978
-0.09176 0.00857 -0.07249 0.08148 0.05027 0.01597 -0.00371 0.00112
-0.09299 0.00872 0.08148 -0.07501 0.04585 -0.00371 0.01595 0.00126
0.07946 -0.00910 0.05035 0.04594 0.05978 0.00112 0.00126 0.01218
Atom # 8
1.58527
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-5.88448703572816E-01 -3.68780418710495E-01 1.71053949748955E+00
-6.29359507077669E-01 1.69727233408866E+00 -3.62911372090513E-01
7.55890453154257E+00 0.00000000000000E+00 0.00000000000000E+00
8.47826671794152E+00 -2.91699977596871E-01 -1.69459458120013E+00
7.95820344101844E+00 -1.48509576318914E+00 1.19659815085674E+00
8.22848627376706E+00 1.64505903553643E+00 8.01747079941576E-01
5.58834742581734E+00 1.13744299900916E-01 -2.55883605405308E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-3.09709843985693E-02 -3.90243829323275E-02 1.81009470633815E-01
-3.31241845830352E-02 1.79605537998800E-01 -3.84033197979379E-02
3.97837080607504E-01 0.00000000000000E+00 0.00000000000000E+00
4.46224564102185E-01 -3.08677224970234E-02 -1.79322177904776E-01
4.18852812685181E-01 -1.57152990813666E-01 1.26624142947804E-01
4.33078224935108E-01 1.74080321220786E-01 8.48409608403784E-02
2.94123548727229E-01 1.20364338519488E-02 -2.70776302016199E-02
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.08038E-04 5.26964E-05 (free atoms)
7.92319248476830E-03 6.53506934396459E-05 -3.00428385719847E-04
-4.32627573733253E-06 2.84868008300338E-05 1.88674548327434E-05
-3.01393522118227E-06 2.82308535780532E-05 2.70368591157113E-05
-7.77422518539139E-03 -1.29684859860120E-04 3.10114033052150E-04
3.05440709207155E-05 -1.13156671170425E-05 -1.03414215115174E-04
-1.03516839725877E-04 -4.46476880591659E-05 4.36479381276800E-05
3.93841310208588E-05 7.91214855886859E-05 -2.19685430837139E-05
-1.08038450634095E-04 -1.55416184000905E-05 2.61448587904498E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.50540657210598E-01 -6.17564053004654E-04 2.83904824505256E-03
8.21992390093181E-05 -2.69200267843819E-04 -1.78297448169425E-04
5.72647692024631E-05 -2.66781566312603E-04 -2.55498318643472E-04
1.47710278522436E-01 1.22552192567813E-03 -2.93057761234282E-03
-5.80337347493595E-04 1.06933054256051E-04 9.77264332838393E-04
1.96681995479166E-03 4.21920652159118E-04 -4.12473015306576E-04
-7.48298489396316E-04 -7.47698038813082E-04 2.07602732141096E-04
2.05273056204781E-03 1.46868293880856E-04 -2.47068915569751E-04
Total energy (etotal) [Ha]= -2.94868608533573E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-8.05061E-08
Relative =-2.73024E-09
--- Iteration: ( 17/500) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 17, 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 -29.486860919191 -2.949E+01 1.245E-10 1.603E-06 5.709E-05 1.414E-04
ETOT 2 -29.486860916444 2.748E-09 3.312E-11 2.354E-07 1.412E-05 1.273E-04
ETOT 3 -29.486860916081 3.631E-10 1.629E-11 1.344E-08 3.530E-06 1.307E-04
ETOT 4 -29.486860916148 -6.744E-11 8.997E-12 8.968E-10 5.378E-07 1.306E-04
ETOT 5 -29.486860916169 -2.062E-11 9.339E-12 2.713E-10 2.360E-07 1.307E-04
ETOT 6 -29.486860916204 -3.539E-11 4.307E-12 5.926E-11 2.751E-07 1.310E-04
At SCF step 6, forces are converged :
for the second time, max diff in force= 2.751E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.89978900E-05 sigma(3 2)= -3.80659264E-07
sigma(2 2)= 3.34866296E-06 sigma(3 1)= -1.18241540E-06
sigma(3 3)= 4.54288751E-06 sigma(2 1)= 4.70045212E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 17, 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: -3.539E-11, res2: 5.926E-11, residm: 4.307E-12, diffor: 2.751E-07, }
etotal : -2.94868609E+01
entropy : 0.00000000E+00
fermie : -1.70467501E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.89978900E-05, 4.70045212E-07, -1.18241540E-06, ]
- [ 4.70045212E-07, 3.34866296E-06, -3.80659264E-07, ]
- [ -1.18241540E-06, -3.80659264E-07, 4.54288751E-06, ]
pressure_GPa: -1.0483E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.0997E-02, -3.9042E-02, 1.8099E-01, H]
- [ -3.3161E-02, 1.7958E-01, -3.8414E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.4621E-01, -3.0896E-02, -1.7932E-01, H]
- [ 4.1880E-01, -1.5716E-01, 1.2665E-01, H]
- [ 4.3310E-01, 1.7409E-01, 8.4782E-02, H]
- [ 2.9412E-01, 1.2047E-02, -2.7044E-02, H]
cartesian_forces: # hartree/bohr
- [ 7.90399143E-03, 8.58742201E-05, -2.87398873E-04, ]
- [ 4.95176963E-06, 2.11033254E-05, 1.22282573E-05, ]
- [ 1.06539772E-05, 1.44568214E-05, 2.10165355E-05, ]
- [ -7.86539334E-03, -1.37748089E-04, 3.28871355E-04, ]
- [ 4.59697950E-05, -4.39270874E-05, -1.30989103E-04, ]
- [ -4.83275202E-05, -3.67501231E-05, 4.42507848E-05, ]
- [ 4.45896304E-05, 8.13659145E-05, 1.20369083E-05, ]
- [ -9.64357377E-05, 1.56250186E-05, -1.58655657E-08, ]
force_length_stats: {min: 2.48877609E-05, max: 7.90968097E-03, mean: 2.03095890E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.31799157
2 0.79977 0.35265666
3 0.79977 0.34712858
4 1.11029 2.30636305
5 0.79977 0.33557185
6 0.79977 0.33089867
7 0.79977 0.33564075
8 0.79977 0.31478350
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.218011933522239
Compensation charge over fine fft grid = 1.218027316505486
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.08409 1.72582 -0.00314 -0.00318 0.00247 -0.00472 -0.00478 0.00371
1.72582 2.74683 -0.00477 -0.00483 0.00375 -0.00720 -0.00729 0.00565
-0.00314 -0.00477 -0.40989 0.00324 0.00206 -0.44873 0.00434 0.00276
-0.00318 -0.00483 0.00324 -0.40999 0.00189 0.00434 -0.44887 0.00253
0.00247 0.00375 0.00206 0.00189 -0.40498 0.00276 0.00253 -0.44215
-0.00472 -0.00720 -0.44873 0.00434 0.00276 -0.44562 0.00579 0.00368
-0.00478 -0.00729 0.00434 -0.44887 0.00253 0.00579 -0.44580 0.00337
0.00371 0.00565 0.00276 0.00253 -0.44215 0.00368 0.00337 -0.43683
Atom # 8
-0.04817
Augmentation waves occupancies Rhoij:
Atom # 1
2.29629 -0.18606 0.14417 0.14627 -0.13226 -0.09172 -0.09297 0.07953
-0.18606 0.03157 -0.09113 -0.09230 0.07605 0.00857 0.00872 -0.00911
0.14417 -0.09113 1.10921 -0.11417 -0.07658 -0.07244 0.08150 0.05039
0.14627 -0.09230 -0.11417 1.11302 -0.06986 0.08150 -0.07497 0.04596
-0.13226 0.07605 -0.07658 -0.06986 0.89216 0.05031 0.04587 0.05970
-0.09172 0.00857 -0.07244 0.08150 0.05031 0.01597 -0.00371 0.00112
-0.09297 0.00872 0.08150 -0.07497 0.04587 -0.00371 0.01595 0.00126
0.07953 -0.00911 0.05039 0.04596 0.05970 0.00112 0.00126 0.01218
Atom # 8
1.58524
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-5.88943264545617E-01 -3.68949966100187E-01 1.71035647120678E+00
-6.30060535956446E-01 1.69703212342685E+00 -3.63013319401019E-01
7.55890453154257E+00 0.00000000000000E+00 0.00000000000000E+00
8.47797494799501E+00 -2.91969318289624E-01 -1.69459280611744E+00
7.95714503453572E+00 -1.48513502390348E+00 1.19686865973261E+00
8.22880722472265E+00 1.64514027354713E+00 8.01189479145374E-01
5.58827188095404E+00 1.13842817447047E-01 -2.55568945814152E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-3.09970139234535E-02 -3.90423244550462E-02 1.80990102773204E-01
-3.31610808398129E-02 1.79580118881148E-01 -3.84141078731237E-02
3.97837080607504E-01 0.00000000000000E+00 0.00000000000000E+00
4.46209207789211E-01 -3.08962241576322E-02 -1.79321990065337E-01
4.18797107080828E-01 -1.57157145386612E-01 1.26652768225673E-01
4.33095117090666E-01 1.74088917835675E-01 8.47819554651190E-02
2.94119572681791E-01 1.20468589891055E-02 -2.70443328903865E-02
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.30989E-04 5.08409E-05 (free atoms)
7.90399142989255E-03 8.58742200527443E-05 -2.87398872851904E-04
4.95176962546908E-06 2.11033253842573E-05 1.22282573221901E-05
1.06539771782823E-05 1.44568213716394E-05 2.10165355135484E-05
-7.86539334419486E-03 -1.37748089424625E-04 3.28871355201628E-04
4.59697949570505E-05 -4.39270874311919E-05 -1.30989102762426E-04
-4.83275201514461E-05 -3.67501230684570E-05 4.42507848388176E-05
4.45896303826933E-05 8.13659144939036E-05 1.20369083038608E-05
-9.64357376897324E-05 1.56250186217294E-05 -1.58655657144618E-08
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.50175837167958E-01 -8.11511379498434E-04 2.71591934845050E-03
-9.40836228839125E-05 -1.99426424881231E-04 -1.15557031694696E-04
-2.02425566387363E-04 -1.36616961961992E-04 -1.98606260603032E-04
1.49442473539702E-01 1.30171944506271E-03 -3.10783430665539E-03
-8.73426104183960E-04 4.15110976224764E-04 1.23784702110493E-03
9.18222882877476E-04 3.47288662996919E-04 -4.18169916726826E-04
-8.47202977271173E-04 -7.68907891967389E-04 -1.13748783471485E-04
1.83227901610492E-03 -1.47656425975343E-04 1.49929596001664E-07
Total energy (etotal) [Ha]= -2.94868609162040E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.28467E-08
Relative =-2.13135E-09
--- Iteration: ( 18/500) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 18, 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 -29.486861063139 -2.949E+01 1.232E-10 1.352E-06 4.382E-05 9.702E-05
ETOT 2 -29.486861061270 1.869E-09 2.233E-11 1.935E-07 1.257E-05 8.445E-05
ETOT 3 -29.486861061057 2.125E-10 9.172E-12 1.453E-08 3.102E-06 8.749E-05
ETOT 4 -29.486861061171 -1.140E-10 7.320E-12 9.140E-10 3.132E-07 8.724E-05
ETOT 5 -29.486861061233 -6.160E-11 8.078E-12 4.134E-10 2.045E-07 8.740E-05
At SCF step 5, forces are converged :
for the second time, max diff in force= 2.045E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.90722199E-05 sigma(3 2)= -3.90024721E-07
sigma(2 2)= 3.41745803E-06 sigma(3 1)= -1.22480424E-06
sigma(3 3)= 4.59974820E-06 sigma(2 1)= 5.03469884E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 18, 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: -6.160E-11, res2: 4.134E-10, residm: 8.078E-12, diffor: 2.045E-07, }
etotal : -2.94868611E+01
entropy : 0.00000000E+00
fermie : -1.70457461E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.90722199E-05, 5.03469884E-07, -1.22480424E-06, ]
- [ 5.03469884E-07, 3.41745803E-06, -3.90024721E-07, ]
- [ -1.22480424E-06, -3.90024721E-07, 4.59974820E-06, ]
pressure_GPa: -1.0502E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.1028E-02, -3.9074E-02, 1.8096E-01, H]
- [ -3.3206E-02, 1.7955E-01, -3.8436E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.4619E-01, -3.0947E-02, -1.7934E-01, H]
- [ 4.1874E-01, -1.5716E-01, 1.2669E-01, H]
- [ 4.3312E-01, 1.7411E-01, 8.4730E-02, H]
- [ 2.9411E-01, 1.2074E-02, -2.7017E-02, H]
cartesian_forces: # hartree/bohr
- [ 7.88668289E-03, 1.02324672E-04, -2.77664270E-04, ]
- [ 1.35178515E-05, 1.80225807E-05, 4.52297281E-06, ]
- [ 2.34884948E-05, 6.14317625E-07, 1.90612354E-05, ]
- [ -7.94186845E-03, -1.33370644E-04, 3.11543484E-04, ]
- [ 2.98183946E-05, -5.64006483E-05, -8.73985226E-05, ]
- [ -5.84426394E-06, -1.18297751E-05, 2.86099017E-05, ]
- [ 3.87649159E-05, 4.34551288E-05, 1.68726902E-05, ]
- [ -4.45598394E-05, 3.71843687E-05, -1.55474917E-05, ]
force_length_stats: {min: 2.29783160E-05, max: 7.94909564E-03, mean: 2.01937326E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.31797924
2 0.79977 0.35291678
3 0.79977 0.34712753
4 1.11029 2.30630258
5 0.79977 0.33556663
6 0.79977 0.33113701
7 0.79977 0.33592015
8 0.79977 0.31478599
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.217985968810661
Compensation charge over fine fft grid = 1.218001766577292
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.08409 1.72582 -0.00314 -0.00318 0.00247 -0.00472 -0.00478 0.00372
1.72582 2.74683 -0.00477 -0.00483 0.00376 -0.00719 -0.00728 0.00566
-0.00314 -0.00477 -0.40989 0.00324 0.00206 -0.44873 0.00434 0.00276
-0.00318 -0.00483 0.00324 -0.40999 0.00189 0.00434 -0.44887 0.00253
0.00247 0.00376 0.00206 0.00189 -0.40498 0.00276 0.00253 -0.44216
-0.00472 -0.00719 -0.44873 0.00434 0.00276 -0.44561 0.00579 0.00368
-0.00478 -0.00728 0.00434 -0.44887 0.00253 0.00579 -0.44579 0.00337
0.00372 0.00566 0.00276 0.00253 -0.44216 0.00368 0.00337 -0.43684
Atom # 8
-0.04817
Augmentation waves occupancies Rhoij:
Atom # 1
2.29627 -0.18605 0.14408 0.14622 -0.13241 -0.09167 -0.09293 0.07963
-0.18605 0.03156 -0.09108 -0.09226 0.07615 0.00857 0.00872 -0.00912
0.14408 -0.09108 1.10910 -0.11422 -0.07665 -0.07237 0.08153 0.05043
0.14622 -0.09226 -0.11422 1.11294 -0.06989 0.08154 -0.07492 0.04598
-0.13241 0.07615 -0.07665 -0.06989 0.89231 0.05036 0.04590 0.05960
-0.09167 0.00857 -0.07237 0.08154 0.05036 0.01597 -0.00370 0.00112
-0.09293 0.00872 0.08153 -0.07492 0.04590 -0.00370 0.01595 0.00126
0.07963 -0.00912 0.05043 0.04598 0.05960 0.00112 0.00126 0.01218
Atom # 8
1.58502
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-5.89537570819807E-01 -3.69244951579121E-01 1.71011115802149E+00
-6.30914953734137E-01 1.69670912879886E+00 -3.63222512301723E-01
7.55890453154257E+00 0.00000000000000E+00 0.00000000000000E+00
8.47769353117424E+00 -2.92448436719503E-01 -1.69476575947311E+00
7.95609766234386E+00 -1.48517821760441E+00 1.19722499235748E+00
8.22920604373152E+00 1.64529529305142E+00 8.00698101498383E-01
5.58809542184309E+00 1.14102871178608E-01 -2.55314861245682E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-3.10282932010425E-02 -3.90735398496425E-02 1.80964143705978E-01
-3.32060501965335E-02 1.79545939555435E-01 -3.84362446880130E-02
3.97837080607504E-01 0.00000000000000E+00 0.00000000000000E+00
4.46194396377592E-01 -3.09469245205824E-02 -1.79340292007737E-01
4.18741982228624E-01 -1.57161716148614E-01 1.26690475381743E-01
4.33116107564817E-01 1.74105322016023E-01 8.47299578305168E-02
2.94110285360163E-01 1.20743779024982E-02 -2.70174456344638E-02
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.73985E-05 3.45048E-05 (free atoms)
7.88668289336284E-03 1.02324671925836E-04 -2.77664269808568E-04
1.35178515083261E-05 1.80225806852124E-05 4.52297280604399E-06
2.34884948312411E-05 6.14317625090733E-07 1.90612353820844E-05
-7.94186844685877E-03 -1.33370644271850E-04 3.11543484001550E-04
2.98183945772613E-05 -5.64006483459310E-05 -8.73985225836952E-05
-5.84426394356282E-06 -1.18297751293166E-05 2.86099017143130E-05
3.87649159190966E-05 4.34551287856400E-05 1.68726901704100E-05
-4.45598393964293E-05 3.71843687253192E-05 -1.55474916821384E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.49846974973894E-01 -9.66968149699146E-04 2.62392734969096E-03
-2.56839178658196E-04 -1.70313387475257E-04 -4.27420930171157E-05
-4.46281401793581E-04 -5.80530155710742E-06 -1.80128674360697E-04
1.50895500490317E-01 1.26035258836898E-03 -2.94408592381465E-03
-5.66549496967966E-04 5.32986126869048E-04 8.25916038415920E-04
1.11041014927694E-04 1.11791374972042E-04 -2.70363571200258E-04
-7.36533402462836E-04 -4.10650967024298E-04 -1.59446922110374E-04
8.46636948532157E-04 -3.51392284454266E-04 1.46923796396208E-04
Total energy (etotal) [Ha]= -2.94868610612330E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-1.45029E-07
Relative =-4.91843E-09
--- Iteration: ( 19/500) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 19, 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 -29.486861090291 -2.949E+01 2.061E-11 3.944E-07 6.094E-05 4.845E-05
ETOT 2 -29.486861090020 2.709E-10 4.177E-12 5.715E-08 5.865E-06 4.783E-05
ETOT 3 -29.486861127136 -3.712E-08 1.186E-12 6.818E-09 1.454E-06 4.833E-05
ETOT 4 -29.486861127195 -5.933E-11 1.709E-12 7.449E-10 5.308E-07 4.853E-05
ETOT 5 -29.486861127229 -3.433E-11 1.562E-12 2.667E-10 2.006E-07 4.862E-05
ETOT 6 -29.486861127293 -6.374E-11 1.359E-12 5.357E-11 2.644E-07 4.881E-05
At SCF step 6, forces are converged :
for the second time, max diff in force= 2.644E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.91405799E-05 sigma(3 2)= -3.76982307E-07
sigma(2 2)= 3.47210369E-06 sigma(3 1)= -1.25090019E-06
sigma(3 3)= 4.67873361E-06 sigma(2 1)= 5.14386577E-07
--- !ResultsGS
iteration_state: {dtset: 1, itime: 19, 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: -6.374E-11, res2: 5.357E-11, residm: 1.359E-12, diffor: 2.644E-07, }
etotal : -2.94868611E+01
entropy : 0.00000000E+00
fermie : -1.70450286E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.91405799E-05, 5.14386577E-07, -1.25090019E-06, ]
- [ 5.14386577E-07, 3.47210369E-06, -3.76982307E-07, ]
- [ -1.25090019E-06, -3.76982307E-07, 4.67873361E-06, ]
pressure_GPa: -1.0522E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.1048E-02, -3.9099E-02, 1.8095E-01, H]
- [ -3.3235E-02, 1.7952E-01, -3.8455E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.4619E-01, -3.0992E-02, -1.7936E-01, H]
- [ 4.1872E-01, -1.5716E-01, 1.2672E-01, H]
- [ 4.3313E-01, 1.7412E-01, 8.4708E-02, H]
- [ 2.9410E-01, 1.2104E-02, -2.7010E-02, H]
cartesian_forces: # hartree/bohr
- [ 7.88215210E-03, 1.02749769E-04, -2.76755434E-04, ]
- [ 1.64330848E-05, 1.81839164E-05, 3.21176214E-06, ]
- [ 2.72585335E-05, -1.76355957E-07, 1.89806957E-05, ]
- [ -7.96427404E-03, -1.23317496E-04, 2.78951942E-04, ]
- [ 2.56052067E-06, -4.88064866E-05, -2.19692378E-05, ]
- [ 5.43527413E-06, 8.71424494E-06, 1.26346219E-05, ]
- [ 2.98432708E-05, 1.91719455E-06, 8.15240236E-07, ]
- [ 5.91261018E-07, 4.07352132E-05, -1.58695899E-05, ]
force_length_stats: {min: 1.62823198E-05, max: 7.97011182E-03, mean: 2.00740366E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.31797775
2 0.79977 0.35291769
3 0.79977 0.34712668
4 1.11029 2.30622355
5 0.79977 0.33449988
6 0.79977 0.33107088
7 0.79977 0.33591505
8 0.79977 0.31498887
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.217959828653013
Compensation charge over fine fft grid = 1.217975245310816
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.08409 1.72582 -0.00314 -0.00317 0.00248 -0.00472 -0.00478 0.00372
1.72582 2.74683 -0.00477 -0.00483 0.00376 -0.00719 -0.00728 0.00567
-0.00314 -0.00477 -0.40988 0.00324 0.00206 -0.44872 0.00434 0.00276
-0.00317 -0.00483 0.00324 -0.40999 0.00189 0.00434 -0.44886 0.00253
0.00248 0.00376 0.00206 0.00189 -0.40498 0.00276 0.00253 -0.44216
-0.00472 -0.00719 -0.44872 0.00434 0.00276 -0.44560 0.00579 0.00368
-0.00478 -0.00728 0.00434 -0.44886 0.00253 0.00579 -0.44579 0.00337
0.00372 0.00567 0.00276 0.00253 -0.44216 0.00368 0.00337 -0.43684
Atom # 8
-0.04817
Augmentation waves occupancies Rhoij:
Atom # 1
2.29627 -0.18606 0.14403 0.14618 -0.13251 -0.09164 -0.09291 0.07969
-0.18606 0.03156 -0.09105 -0.09224 0.07621 0.00856 0.00872 -0.00912
0.14403 -0.09105 1.10904 -0.11426 -0.07669 -0.07233 0.08157 0.05046
0.14618 -0.09224 -0.11426 1.11290 -0.06991 0.08157 -0.07489 0.04600
-0.13251 0.07621 -0.07669 -0.06991 0.89242 0.05038 0.04591 0.05953
-0.09164 0.00856 -0.07233 0.08157 0.05038 0.01597 -0.00370 0.00112
-0.09291 0.00872 0.08157 -0.07489 0.04591 -0.00370 0.01595 0.00126
0.07969 -0.00912 0.05046 0.04600 0.05953 0.00112 0.00126 0.01217
Atom # 8
1.58482
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-5.89914826163410E-01 -3.69484302504196E-01 1.70993308184472E+00
-6.31462176529524E-01 1.69647064511599E+00 -3.63402647535921E-01
7.55890453154257E+00 0.00000000000000E+00 0.00000000000000E+00
8.47755158647579E+00 -2.92869889189847E-01 -1.69495641461425E+00
7.95559134624646E+00 -1.48518446263140E+00 1.19746604361965E+00
8.22948557268941E+00 1.64540409897434E+00 8.00487248894280E-01
5.58796603270246E+00 1.14380617348909E-01 -2.55240071563156E-01
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
-3.10481487454426E-02 -3.90988679898620E-02 1.80945299666108E-01
-3.32348513962907E-02 1.79520703186878E-01 -3.84553066175577E-02
3.97837080607504E-01 0.00000000000000E+00 0.00000000000000E+00
4.46186925603989E-01 -3.09915226655923E-02 -1.79360467154947E-01
4.18715334012971E-01 -1.57162376998031E-01 1.26715983451814E-01
4.33130819615232E-01 1.74116835870301E-01 8.47076453856381E-02
2.94103475405393E-01 1.21037690316305E-02 -2.70095313823446E-02
Cartesian forces (fcart) [Ha/bohr]; max,rms= 4.88065E-05 2.06253E-05 (free atoms)
7.88215209585321E-03 1.02749769464448E-04 -2.76755434278672E-04
1.64330847937569E-05 1.81839163904890E-05 3.21176213855508E-06
2.72585334806968E-05 -1.76355956798056E-07 1.89806957290788E-05
-7.96427404075131E-03 -1.23317495973862E-04 2.78951942023581E-04
2.56052066663031E-06 -4.88064866120021E-05 -2.19692378288987E-05
5.43527413464112E-06 8.71424493930416E-06 1.26346218677836E-05
2.98432708042502E-05 1.91719455265273E-06 8.15240236373197E-07
5.91261018123974E-07 4.07352131957681E-05 -1.58695898878015E-05
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-1.49760889821211E-01 -9.70985321439031E-04 2.61533885393345E-03
-3.12228611081381E-04 -1.71838009890121E-04 -3.03511522093455E-05
-5.17912136133240E-04 1.66656379174163E-06 -1.79367574639795E-04
1.51321206774275E-01 1.16535033695299E-03 -2.63609585212284E-03
-4.86498926659759E-05 4.61221298483420E-04 2.07609297483092E-04
-1.03270208558181E-04 -8.23496146764243E-05 -1.19397176650555E-04
-5.67022145280753E-04 -1.81174885225683E-05 -7.70402023372671E-06
-1.12339593443555E-05 -3.84947764700009E-04 1.49967624439724E-04
Total energy (etotal) [Ha]= -2.94868611272929E+01
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.60600E-08
Relative =-2.24032E-09
At Broyd/MD step 19, gradients are converged :
max grad (force/stress) = 4.8806E-05 < tolmxf= 5.0000E-05 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.806E-14; max= 13.588E-13
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
-0.031048148745 -0.039098867990 0.180945299666
-0.033234851396 0.179520703187 -0.038455306618
0.397837080608 0.000000000000 0.000000000000
0.446186925604 -0.030991522666 -0.179360467155
0.418715334013 -0.157162376998 0.126715983452
0.433130819615 0.174116835870 0.084707645386
0.294103475405 0.012103769032 -0.027009531382
rms dE/dt= 4.3466E-02; max dE/dt= 1.5123E-01; dE/dt below (all hartree)
1 -0.149849689167 -0.000929349375 0.002684545096
2 -0.000401027957 -0.000130202064 0.000038855090
3 -0.000606711482 0.000043302510 -0.000110161332
4 0.151232407428 0.001206986283 -0.002566889610
5 -0.000137449239 0.000502857245 0.000276815540
6 -0.000192069555 -0.000040713668 -0.000050190934
7 -0.000655821491 0.000023518458 0.000061502222
8 -0.000100033305 -0.000343311818 0.000219173867
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 -0.31216948101501 -0.19552267181699 0.90485761512628
3 -0.33415539190606 0.89773360043736 -0.19230439861727
4 4.00000000000000 0.00000000000000 0.00000000000000
5 4.48612708420898 -0.15498007044155 -0.89693230416728
6 4.20991762128946 -0.78592576817652 0.63367173834396
7 4.35485620348746 0.87071034809779 0.42359960788176
8 2.95702426688123 0.06052761580550 -0.13506722859010
cartesian forces (hartree/bohr) at end:
1 0.00788215209585 0.00010274976946 -0.00027675543428
2 0.00001643308479 0.00001818391639 0.00000321176214
3 0.00002725853348 -0.00000017635596 0.00001898069573
4 -0.00796427404075 -0.00012331749597 0.00027895194202
5 0.00000256052067 -0.00004880648661 -0.00002196923783
6 0.00000543527413 0.00000871424494 0.00001263462187
7 0.00002984327080 0.00000191719455 0.00000081524024
8 0.00000059126102 0.00004073521320 -0.00001586958989
frms,max,avg= 2.0625288E-05 4.8806487E-05 4.674E-06 -4.406E-06 -7.323E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 0.40531652316369 0.00528360513839 -0.01423133543027
2 0.00084502312471 0.00093505449771 0.00016515543565
3 0.00140169003117 -0.00000906858715 0.00097602653521
4 -0.40953940300371 -0.00634124007067 0.01434428439033
5 0.00013166725552 -0.00250973023875 -0.00112970353592
6 0.00027949301002 0.00044810445394 0.00064969832410
7 0.00153460255716 0.00009858609944 0.00004192133495
8 0.00003040386144 0.00209468870710 -0.00081604705405
frms,max,avg= 1.0605949E-03 2.5097302E-03 2.403E-04 -2.266E-04 -3.766E-04 e/A
length scales= 19.000000000000 9.450000000000 9.450000000000 bohr
= 10.054366963210 5.000724621175 5.000724621175 angstroms
prteigrs : about to open file timages_02_MPI1o_EIG
Fermi (or HOMO) energy (hartree) = -0.17045 Average Vxc (hartree)= -0.10954
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.92534 -0.81787 -0.54098 -0.54036 -0.53179 -0.37487 -0.24128 -0.17045
-0.08870 0.02266
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: 19, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.51194803606984E+01
hartree : 2.23090677276656E+01
xc : -7.73335043376119E+00
Ewald energy : -1.33335173250965E+00
psp_core : 6.46659751152509E-02
local_psp : -6.49873263095768E+01
spherical_terms : 7.07395381889175E+00
total_energy : -2.94868605934766E+01
total_energy_eV : -8.02378282435400E+02
monopole_correction : 9.49609608068055E-02
monopole_correction_eV: 2.58401915622840E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, itime: 19, icycle: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.28588053710424E+00
Ewald energy : -1.33335173250965E+00
psp_core : 6.46659751152509E-02
xc_dc : -1.99162227170236E+01
spherical_terms : -1.60721157707133E-02
total_energy_dc : -2.94868611272929E+01
total_energy_dc_eV : -8.02378296961280E+02
...
rms coord change= 6.0839E-04 atom, delta coord (reduced):
1 0.000000000000 0.000000000000 0.000000000000
2 -0.000802584692 -0.001024385905 -0.000768365620
3 -0.001159236772 -0.001013133085 -0.000800763673
4 0.000000000000 0.000000000000 0.000000000000
5 -0.000086819567 -0.001155846578 -0.000006459897
6 -0.000406030407 0.000174821029 0.000554267342
7 0.000582453725 -0.000037924884 -0.000719974082
8 0.000101872836 0.000925389050 0.000126535944
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.91405799E-05 sigma(3 2)= -3.76982307E-07
sigma(2 2)= 3.47210369E-06 sigma(3 1)= -1.25090019E-06
sigma(3 3)= 4.67873361E-06 sigma(2 1)= 5.14386577E-07
-Cartesian components of stress tensor (GPa) [Pressure= -1.0522E+00 GPa]
- sigma(1 1)= 2.91681607E+00 sigma(3 2)= -1.10912005E-02
- sigma(2 2)= 1.02152800E-01 sigma(3 1)= -3.68027481E-02
- sigma(3 3)= 1.37653072E-01 sigma(2 1)= 1.51337730E-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 -2.9486861127E+01
fcart 7.8821520959E-03 1.0274976946E-04 -2.7675543428E-04
1.6433084794E-05 1.8183916390E-05 3.2117621386E-06
2.7258533481E-05 -1.7635595680E-07 1.8980695729E-05
-7.9642740408E-03 -1.2331749597E-04 2.7895194202E-04
2.5605206666E-06 -4.8806486612E-05 -2.1969237829E-05
5.4352741346E-06 8.7142449393E-06 1.2634621868E-05
2.9843270804E-05 1.9171945527E-06 8.1524023637E-07
5.9126101812E-07 4.0735213196E-05 -1.5869589888E-05
- 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 9.9140579943E-05 3.4721036939E-06 4.6787336070E-06
-3.7698230744E-07 -1.2509001924E-06 5.1438657727E-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
-3.1216948102E-01 -1.9552267182E-01 9.0485761513E-01
-3.3415539191E-01 8.9773360044E-01 -1.9230439862E-01
4.0000000000E+00 0.0000000000E+00 0.0000000000E+00
4.4861270842E+00 -1.5498007044E-01 -8.9693230417E-01
4.2099176213E+00 -7.8592576818E-01 6.3367173834E-01
4.3548562035E+00 8.7071034810E-01 4.2359960788E-01
2.9570242669E+00 6.0527615805E-02 -1.3506722859E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.8991482616E-01 -3.6948430250E-01 1.7099330818E+00
-6.3146217653E-01 1.6964706451E+00 -3.6340264754E-01
7.5589045315E+00 0.0000000000E+00 0.0000000000E+00
8.4775515865E+00 -2.9286988919E-01 -1.6949564146E+00
7.9555913462E+00 -1.4851844626E+00 1.1974660436E+00
8.2294855727E+00 1.6454040990E+00 8.0048724889E-01
5.5879660327E+00 1.1438061735E-01 -2.5524007156E-01
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-3.1048148745E-02 -3.9098867990E-02 1.8094529967E-01
-3.3234851396E-02 1.7952070319E-01 -3.8455306618E-02
3.9783708061E-01 0.0000000000E+00 0.0000000000E+00
4.4618692560E-01 -3.0991522666E-02 -1.7936046715E-01
4.1871533401E-01 -1.5716237700E-01 1.2671598345E-01
4.3313081962E-01 1.7411683587E-01 8.4707645386E-02
2.9410347541E-01 1.2103769032E-02 -2.7009531382E-02
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
-
- Proc. 0 individual time (sec): cpu= 38.8 wall= 41.6
================================================================================
Calculation completed.
.Delivered 57 WARNINGs and 6 COMMENTs to log file.
+Overall time at end (sec) : cpu= 38.8 wall= 41.6
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