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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_03_MPI1/timages_03.abi
- output file -> timages_03_MPI1.abo
- root for input files -> timages_03_MPI1i
- root for output files -> timages_03_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 = 0 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
nimage = 12
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 120 nfftf = 349920
================================================================================
P This job should need less than 78.946 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
dynimage 0 1 1 1 1 1 1 1 1 1
1 0
ecut 2.00000000E+01 Hartree
- fftalg 512
iatfix 1 4
imgmov 2
istwfk 2
ixc 2
kptopt 0
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natfix 2
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nband 10
ndynimage 10
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ngfftdg 120 54 54
nimage 12
nkpt 1
nstep 50
nsym 1
ntypat 3
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2.000000 2.000000 0.000000 0.000000
optforces 1
paral_kgb 1
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prtebands 0
prteig 0
prtgsr 0
prtwf 0
spgroup 1
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3.9783708061E-01 0.0000000000E+00 0.0000000000E+00
4.3860577364E-01 -2.4980756974E-02 -1.8565473182E-01
4.2464453373E-01 -1.5725860204E-01 1.1942228636E-01
4.3241653532E-01 1.7446023281E-01 8.2345646736E-02
1.8946075506E-01 7.9434972861E-03 -1.0603159650E-02
xred_7img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.9783708061E-01 0.0000000000E+00 0.0000000000E+00
4.3986929897E-01 -2.5982551269E-02 -1.8460568772E-01
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4.3253558271E-01 1.7440299999E-01 8.2739313178E-02
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xred_8img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.9783708061E-01 0.0000000000E+00 0.0000000000E+00
4.4113282429E-01 -2.6984345564E-02 -1.8355664362E-01
4.2266813382E-01 -1.5722652703E-01 1.2185351874E-01
4.3265463009E-01 1.7434576717E-01 8.3132979620E-02
2.2434166184E-01 9.3302545537E-03 -1.6071950226E-02
xred_9img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.9783708061E-01 0.0000000000E+00 0.0000000000E+00
4.4365987494E-01 -2.8987934155E-02 -1.8145855541E-01
4.2069173390E-01 -1.5719445201E-01 1.2428475111E-01
4.3289272486E-01 1.7423130153E-01 8.3920312503E-02
2.5922256861E-01 1.0717011821E-02 -2.1540740802E-02
xred_11img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
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3.9783708061E-01 0.0000000000E+00 0.0000000000E+00
4.4492340026E-01 -2.9989728450E-02 -1.8040951131E-01
4.1970353394E-01 -1.5717841451E-01 1.2550036730E-01
4.3301177224E-01 1.7417406871E-01 8.4313978944E-02
2.7666302200E-01 1.1410390455E-02 -2.4275136091E-02
xred_12img 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-3.1048148790E-02 -3.9098868046E-02 1.8094529961E-01
-3.3234851444E-02 1.7952070312E-01 -3.8455306677E-02
3.9783708061E-01 0.0000000000E+00 0.0000000000E+00
4.4618692558E-01 -3.0991522745E-02 -1.7936046721E-01
4.1871533398E-01 -1.5716237700E-01 1.2671598349E-01
4.3313081962E-01 1.7411683589E-01 8.4707645386E-02
2.9410347539E-01 1.2103769089E-02 -2.7009531379E-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: 0, 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)
================================================================================
STRING METHOD (SIMPLIFIED + EQUAL ARC + STEEPEST-DESCENT) FOR 1 TIME STEP
================================================================================
--------------------------------------------------------------------------------
STRING METHOD - CELL # 1/ 12
--------------------------------------------------------------------------------
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
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 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 -29.604854074758 -2.960E+01 1.915E-04 4.098E+01 6.464E-02 6.464E-02
ETOT 2 -29.480660160541 1.242E-01 4.026E-07 1.170E+01 7.492E-02 1.246E-02
ETOT 3 -29.460745771023 1.991E-02 3.973E-07 1.156E+00 1.788E-02 1.776E-02
ETOT 4 -29.451134964930 9.611E-03 7.837E-06 1.602E-01 4.724E-03 1.323E-02
ETOT 5 -29.448535495010 2.599E-03 1.157E-05 7.646E-02 1.357E-03 1.232E-02
ETOT 6 -29.445342595154 3.193E-03 2.479E-05 3.249E-02 2.741E-03 9.575E-03
ETOT 7 -29.444151886447 1.191E-03 3.530E-06 2.143E-02 1.955E-03 7.620E-03
ETOT 8 -29.443644796065 5.071E-04 9.831E-07 1.361E-02 1.439E-03 6.180E-03
ETOT 9 -29.443493052212 1.517E-04 3.603E-07 6.408E-03 1.831E-03 4.349E-03
ETOT 10 -29.443563180009 -7.013E-05 8.659E-08 2.474E-03 1.694E-03 2.655E-03
ETOT 11 -29.443885191357 -3.220E-04 7.895E-07 2.421E-04 1.895E-03 7.594E-04
ETOT 12 -29.443907915761 -2.272E-05 1.147E-07 2.768E-04 1.773E-04 9.367E-04
ETOT 13 -29.444015540417 -1.076E-04 1.316E-06 1.676E-05 7.306E-04 2.061E-04
ETOT 14 -29.444024072626 -8.532E-06 1.427E-07 7.968E-06 9.208E-05 1.140E-04
ETOT 15 -29.444029416872 -5.344E-06 1.152E-07 4.004E-06 4.417E-05 6.987E-05
ETOT 16 -29.444030909690 -1.493E-06 1.153E-08 2.600E-06 2.596E-05 4.852E-05
ETOT 17 -29.444032358428 -1.449E-06 7.073E-09 1.534E-06 9.798E-06 4.335E-05
ETOT 18 -29.444033287235 -9.288E-07 1.292E-09 7.762E-07 1.077E-05 4.488E-05
ETOT 19 -29.444034070035 -7.828E-07 1.281E-08 2.919E-07 1.303E-05 4.472E-05
ETOT 20 -29.444034235352 -1.653E-07 1.115E-09 1.175E-07 8.214E-06 4.202E-05
ETOT 21 -29.444034404844 -1.695E-07 2.974E-09 1.197E-08 4.094E-06 4.133E-05
ETOT 22 -29.444034416397 -1.155E-08 3.118E-10 2.139E-09 2.868E-06 4.150E-05
ETOT 23 -29.444034419685 -3.287E-09 2.831E-10 3.405E-10 1.218E-06 4.160E-05
ETOT 24 -29.444034419883 -1.980E-10 4.626E-12 8.302E-11 4.063E-07 4.151E-05
ETOT 25 -29.444034419904 -2.159E-11 7.036E-13 1.714E-11 2.787E-07 4.150E-05
At SCF step 25, forces are converged :
for the second time, max diff in force= 2.787E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13235557E-04 sigma(3 2)= -1.53770591E-06
sigma(2 2)= 1.52786127E-05 sigma(3 1)= -1.07706456E-06
sigma(3 3)= 1.59959842E-05 sigma(2 1)= -7.14312715E-07
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 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: -2.159E-11, res2: 1.714E-11, residm: 7.036E-13, diffor: 2.787E-07, }
etotal : -2.94440344E+01
entropy : 0.00000000E+00
fermie : -1.62419605E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.13235557E-04, -7.14312715E-07, -1.07706456E-06, ]
- [ -7.14312715E-07, 1.52786127E-05, -1.53770591E-06, ]
- [ -1.07706456E-06, -1.53770591E-06, 1.59959842E-05, ]
pressure_GPa: -1.4172E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.7431E-02, -5.7094E-02, 1.7419E-01, H]
- [ -3.8267E-02, 1.7350E-01, -5.6999E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.3229E-01, -1.9972E-02, -1.9090E-01, H]
- [ 4.2959E-01, -1.5734E-01, 1.1334E-01, H]
- [ 4.3182E-01, 1.7475E-01, 8.0377E-02, H]
- [ 1.0226E-01, 4.4766E-03, 3.0688E-03, H]
cartesian_forces: # hartree/bohr
- [ 1.37423799E-02, -1.54311649E-04, -2.39482688E-04, ]
- [ 2.64410244E-05, -5.65684716E-06, -2.50641366E-06, ]
- [ 2.55180482E-05, 4.90324769E-06, -1.27983196E-05, ]
- [ -1.37967779E-02, 2.08448033E-04, 2.46194176E-04, ]
- [ -6.98430479E-06, -1.49748492E-05, 2.63174057E-05, ]
- [ 1.43047173E-05, 1.08589321E-05, 3.58660933E-06, ]
- [ 2.84961514E-05, -4.15028066E-05, -1.73577539E-05, ]
- [ -3.33776187E-05, -7.76406127E-06, -3.95301624E-06, ]
force_length_stats: {min: 1.83140687E-05, max: 1.38005486E-02, mean: 3.46739239E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.35660728
2 0.79977 0.31895579
3 0.79977 0.31992238
4 1.11029 2.25975345
5 0.79977 0.35379876
6 0.79977 0.34953778
7 0.79977 0.35009694
8 0.79977 0.28486067
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.223379102335238
Compensation charge over fine fft grid = 1.223393899076975
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.10697 1.76336 -0.00276 -0.00275 -0.00055 -0.00415 -0.00414 -0.00083
1.76336 2.80845 -0.00419 -0.00418 -0.00084 -0.00632 -0.00630 -0.00127
-0.00276 -0.00419 -0.48671 0.00421 0.00175 -0.55326 0.00563 0.00234
-0.00275 -0.00418 0.00421 -0.48676 0.00173 0.00563 -0.55333 0.00232
-0.00055 -0.00084 0.00175 0.00173 -0.48945 0.00234 0.00232 -0.55693
-0.00415 -0.00632 -0.55326 0.00563 0.00234 -0.58744 0.00752 0.00313
-0.00414 -0.00630 0.00563 -0.55333 0.00232 0.00752 -0.58752 0.00310
-0.00083 -0.00127 0.00234 0.00232 -0.55693 0.00313 0.00310 -0.59233
Atom # 8
-0.04873
Augmentation waves occupancies Rhoij:
Atom # 1
2.36977 -0.22585 0.12207 0.12172 0.01830 -0.07898 -0.07873 -0.01509
-0.22585 0.03354 -0.07111 -0.07088 -0.01398 0.00193 0.00194 0.00050
0.12207 -0.07111 1.08185 -0.15160 -0.06329 -0.02610 0.10284 0.04244
0.12172 -0.07088 -0.15160 1.08360 -0.06259 0.10284 -0.02727 0.04202
0.01830 -0.01398 -0.06329 -0.06259 1.17033 0.04240 0.04198 -0.09262
-0.07898 0.00193 -0.02610 0.10284 0.04240 0.01547 0.00186 0.00138
-0.07873 0.00194 0.10284 -0.02727 0.04198 0.00186 0.01544 0.00139
-0.01509 0.00050 0.04244 0.04202 -0.09262 0.00138 0.00139 0.01298
Atom # 8
1.40395
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 71.476E-15; max= 70.359E-14
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
-0.037431226827 -0.057094447354 0.174191311044
-0.038266509011 0.173497981277 -0.056999139023
0.397837080608 0.000000000000 0.000000000000
0.432288147028 -0.019971785499 -0.190899952337
0.429585533527 -0.157338789570 0.113344205417
0.431821298407 0.174746396906 0.080377314529
0.102258488123 0.004476604117 0.003068816791
rms dE/dt= 7.5529E-02; max dE/dt= 2.6196E-01; dE/dt below (all hartree)
1 -0.261285730693 0.001453099298 0.002269512311
2 -0.000682892539 0.000048311420 0.000030086519
3 -0.000665355989 -0.000051481477 0.000127345030
4 0.261958266883 -0.001974979702 -0.002320134057
5 -0.000047811283 0.000136366539 -0.000242298573
6 -0.000452302704 -0.000107762694 -0.000027492548
7 -0.000721939951 0.000387055736 0.000170431685
8 0.000453661682 0.000068224593 0.000043756914
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 -0.37634729040570 -0.28551360861697 0.87108277793228
3 -0.38474552399668 0.86761562669706 -0.28503699789913
4 4.00000000000000 0.00000000000000 0.00000000000000
5 4.34638366406115 -0.09987339947319 -0.95463809183355
6 4.31921059616481 -0.78680795887103 0.56680315869601
7 4.34168979671338 0.87385860946800 0.40194481574729
8 1.02814436469261 0.02238626442769 0.01534630768470
cartesian forces (hartree/bohr) at end:
1 0.01374237987469 -0.00015431164909 -0.00023948268791
2 0.00002644102444 -0.00000565684716 -0.00000250641366
3 0.00002551804816 0.00000490324769 -0.00001279831963
4 -0.01379677789250 0.00020844803347 0.00024619417639
5 -0.00000698430479 -0.00001497484916 0.00002631740566
6 0.00001430471735 0.00001085893208 0.00000358660933
7 0.00002849615140 -0.00004150280655 -0.00001735775394
8 -0.00003337761874 -0.00000776406127 -0.00000395301624
frms,max,avg= 1.9583489E-05 4.1502807E-05 9.501E-06 5.445E-07 -6.773E-07 h/b
cartesian forces (eV/Angstrom) at end:
1 0.70666152632779 -0.00793502337064 -0.01231469391117
2 0.00135965202966 -0.00029088675227 -0.00012888496152
3 0.00131219068482 0.00025213511264 -0.00065811600059
4 -0.70945878463737 0.01071882794946 0.01265981249571
5 -0.00035914736209 -0.00077003764004 0.00135329529688
6 0.00073557807932 0.00055838869157 0.00018443085163
7 0.00146533089797 -0.00213415994132 -0.00089257151992
8 -0.00171634602009 -0.00039924404941 -0.00020327225103
frms,max,avg= 1.0070234E-03 2.1341599E-03 4.885E-04 2.800E-05 -3.483E-05 e/A
length scales= 19.000000000000 9.450000000000 9.450000000000 bohr
= 10.054366963210 5.000724621175 5.000724621175 angstroms
Fermi (or HOMO) energy (hartree) = -0.16242 Average Vxc (hartree)= -0.11407
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.08810 -0.69103 -0.62011 -0.60765 -0.43099 -0.33798 -0.33771 -0.16242
-0.09459 0.01126
Calculation was performed for a charged system with PBC
You may consider including the monopole correction to the total energy
The correction is to be divided by the dielectric constant
--- !EnergyTerms
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.50377612323150E+01
hartree : 2.21959990564513E+01
xc : -7.69754030981594E+00
Ewald energy : -1.12767496769561E+00
psp_core : 6.46659751152509E-02
local_psp : -6.50122950640472E+01
spherical_terms : 7.09505025601440E+00
total_energy : -2.94440338216628E+01
total_energy_eV : -8.01212906708090E+02
monopole_correction : 9.49609608068055E-02
monopole_correction_eV: 2.58401915622840E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.55197042460050E+00
Ewald energy : -1.12767496769561E+00
psp_core : 6.46659751152509E-02
xc_dc : -1.98142993190248E+01
spherical_terms : -1.47556836986960E-02
total_energy_dc : -2.94440344199043E+01
total_energy_dc_eV : -8.01212922987069E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.13235557E-04 sigma(3 2)= -1.53770591E-06
sigma(2 2)= 1.52786127E-05 sigma(3 1)= -1.07706456E-06
sigma(3 3)= 1.59959842E-05 sigma(2 1)= -7.14312715E-07
-Cartesian components of stress tensor (GPa) [Pressure= -1.4172E+00 GPa]
- sigma(1 1)= 3.33150455E+00 sigma(3 2)= -4.52408623E-02
- sigma(2 2)= 4.49512231E-01 sigma(3 1)= -3.16883280E-02
- sigma(3 3)= 4.70618023E-01 sigma(2 1)= -2.10158021E-02
--------------------------------------------------------------------------------
STRING METHOD - CELL # 2/ 12
--------------------------------------------------------------------------------
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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 7307.000 7307.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 2, }
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 -29.584438090929 -2.958E+01 1.072E-04 4.007E+01 7.639E-02 7.639E-02
ETOT 2 -29.465018517404 1.194E-01 2.590E-06 1.231E+01 7.603E-02 6.841E-02
ETOT 3 -29.444936656564 2.008E-02 4.957E-06 1.120E+00 1.841E-02 7.303E-02
ETOT 4 -29.437459175838 7.477E-03 5.115E-05 1.634E-01 5.520E-03 6.751E-02
ETOT 5 -29.435836515757 1.623E-03 2.486E-05 6.753E-02 2.333E-03 6.518E-02
ETOT 6 -29.433740620246 2.096E-03 6.030E-06 2.376E-02 3.189E-03 6.199E-02
ETOT 7 -29.432984594203 7.560E-04 3.617E-07 1.703E-02 2.806E-03 5.918E-02
ETOT 8 -29.432688954133 2.956E-04 1.141E-07 1.027E-02 1.687E-03 5.749E-02
ETOT 9 -29.432696162205 -7.208E-06 3.591E-08 4.558E-03 2.137E-03 5.536E-02
ETOT 10 -29.432888709489 -1.925E-04 9.985E-09 1.518E-03 2.092E-03 5.327E-02
ETOT 11 -29.433131872690 -2.432E-04 1.894E-08 2.452E-04 1.654E-03 5.161E-02
ETOT 12 -29.433227734385 -9.586E-05 4.366E-08 9.786E-05 4.597E-04 5.115E-02
ETOT 13 -29.433270996566 -4.326E-05 2.962E-08 9.316E-06 4.953E-04 5.066E-02
ETOT 14 -29.433277040287 -6.044E-06 1.494E-08 4.480E-06 7.201E-05 5.059E-02
ETOT 15 -29.433280776252 -3.736E-06 1.924E-08 1.773E-06 5.716E-05 5.053E-02
ETOT 16 -29.433281759064 -9.828E-07 3.009E-09 1.157E-06 4.076E-06 5.053E-02
ETOT 17 -29.433282592898 -8.338E-07 2.102E-09 6.339E-07 8.083E-06 5.052E-02
ETOT 18 -29.433283132866 -5.400E-07 1.646E-09 2.974E-07 4.718E-06 5.052E-02
ETOT 19 -29.433283407429 -2.746E-07 1.643E-09 1.420E-07 2.985E-06 5.052E-02
ETOT 20 -29.433283641052 -2.336E-07 3.155E-09 1.876E-08 4.555E-06 5.051E-02
ETOT 21 -29.433283665595 -2.454E-08 2.319E-10 4.367E-09 1.717E-06 5.051E-02
ETOT 22 -29.433283670166 -4.571E-09 7.015E-11 3.419E-10 1.973E-06 5.051E-02
ETOT 23 -29.433283670408 -2.421E-10 1.134E-11 3.092E-11 5.144E-07 5.051E-02
ETOT 24 -29.433283670427 -1.932E-11 2.068E-13 4.266E-12 1.221E-07 5.051E-02
ETOT 25 -29.433283670428 -9.663E-13 2.214E-14 2.535E-12 4.542E-08 5.051E-02
At SCF step 25, forces are converged :
for the second time, max diff in force= 4.542E-08 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.99525727E-04 sigma(3 2)= -1.72873860E-06
sigma(2 2)= 1.64616101E-05 sigma(3 1)= -2.71418631E-06
sigma(3 3)= 1.61509447E-05 sigma(2 1)= 1.92394736E-07
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 2, }
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: 2.535E-12, residm: 2.214E-14, diffor: 4.542E-08, }
etotal : -2.94332837E+01
entropy : 0.00000000E+00
fermie : -1.82398288E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.99525727E-04, 1.92394736E-07, -2.71418631E-06, ]
- [ 1.92394736E-07, 1.64616101E-05, -1.72873860E-06, ]
- [ -2.71418631E-06, -1.72873860E-06, 1.61509447E-05, ]
pressure_GPa: -2.2766E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.6851E-02, -5.5458E-02, 1.7481E-01, H]
- [ -3.7809E-02, 1.7405E-01, -5.5313E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.3355E-01, -2.0974E-02, -1.8985E-01, H]
- [ 4.2860E-01, -1.5732E-01, 1.1456E-01, H]
- [ 4.3194E-01, 1.7469E-01, 8.0771E-02, H]
- [ 1.1970E-01, 5.1700E-03, 3.3442E-04, H]
cartesian_forces: # hartree/bohr
- [ 6.51463528E-02, -1.17384241E-03, -3.75431102E-03, ]
- [ 2.16552102E-03, 7.02590785E-04, 8.37074847E-04, ]
- [ 1.40008443E-03, 5.90366190E-04, 7.27563171E-04, ]
- [ -1.58247986E-02, 6.12415189E-04, 8.07578616E-04, ]
- [ -7.85397501E-04, -4.27608735E-05, -8.19921276E-04, ]
- [ -6.90146658E-04, -3.04363810E-04, 2.95919688E-04, ]
- [ -9.00819835E-04, -6.21885952E-05, -4.56324130E-05, ]
- [ -5.05107957E-02, -3.22216475E-04, 1.95172839E-03, ]
force_length_stats: {min: 8.10251937E-04, max: 6.52649986E-02, mean: 1.73290789E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.32152818
2 0.79977 0.32031496
3 0.79977 0.32655266
4 1.11029 2.25708400
5 0.79977 0.35053255
6 0.79977 0.34914381
7 0.79977 0.34925204
8 0.79977 0.19800227
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.203788676164577
Compensation charge over fine fft grid = 1.203803627626182
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.10471 1.75964 -0.00283 -0.00281 0.00037 -0.00425 -0.00422 0.00054
1.75964 2.80237 -0.00430 -0.00427 0.00056 -0.00648 -0.00644 0.00081
-0.00283 -0.00430 -0.47846 0.00413 0.00176 -0.54207 0.00553 0.00236
-0.00281 -0.00427 0.00413 -0.47851 0.00177 0.00553 -0.54213 0.00237
0.00037 0.00056 0.00176 0.00177 -0.47958 0.00236 0.00237 -0.54356
-0.00425 -0.00648 -0.54207 0.00553 0.00236 -0.57229 0.00738 0.00315
-0.00422 -0.00644 0.00553 -0.54213 0.00237 0.00738 -0.57237 0.00317
0.00054 0.00081 0.00236 0.00237 -0.54356 0.00315 0.00317 -0.57427
Atom # 8
-0.04785
Augmentation waves occupancies Rhoij:
Atom # 1
2.31023 -0.19983 0.12277 0.12207 -0.06637 -0.07921 -0.07859 0.02672
-0.19983 0.03032 -0.07344 -0.07266 0.01210 0.00181 0.00170 -0.00343
0.12277 -0.07344 1.07176 -0.14919 -0.06663 -0.02660 0.10106 0.04274
0.12207 -0.07266 -0.14919 1.07378 -0.06631 0.10107 -0.02783 0.04300
-0.06637 0.01210 -0.06663 -0.06631 1.02102 0.04234 0.04261 -0.04141
-0.07921 0.00181 -0.02660 0.10107 0.04234 0.01533 0.00186 0.00199
-0.07859 0.00170 0.10106 -0.02783 0.04261 0.00186 0.01533 0.00185
0.02672 -0.00343 0.04274 0.04300 -0.04141 0.00199 0.00185 0.00981
Atom # 8
0.99876
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.061E-16; max= 22.138E-15
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
-0.036850947006 -0.055458485599 0.174805310004
-0.037809085596 0.174045501445 -0.055313336083
0.397837080608 0.000000000000 0.000000000000
0.433551672351 -0.020973579794 -0.189850908235
0.428597333568 -0.157322752064 0.114559821605
0.431940345790 0.174689164086 0.080770980970
0.119698941511 0.005169982751 0.000334421503
rms dE/dt= 3.2588E-01; max dE/dt= 9.5954E-01; dE/dt below (all hartree)
1 -1.237948041178 0.011106031984 0.035502133106
2 -0.041312237466 -0.006626261716 -0.007886463360
3 -0.026768942369 -0.005565739292 -0.006851578023
4 0.300503834557 -0.005774102331 -0.007607723977
5 0.014755214360 0.000417311460 0.007772150004
6 0.012945448343 0.002889459214 -0.002772547112
7 0.016948238691 0.000600903431 0.000455120244
8 0.959537779727 0.003058166895 -0.018419939348
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 -0.37051294413809 -0.27733261438793 0.87415321764941
3 -0.38014642112331 0.87035362428047 -0.27660676162788
4 4.00000000000000 0.00000000000000 0.00000000000000
5 4.35908761132836 -0.10488309686991 -0.94939211116117
6 4.30927487114869 -0.78672775971805 0.57288212049965
7 4.34288674279044 0.87357240389813 0.40391343321416
8 1.20349708305525 0.02585366003351 0.00167234984315
cartesian forces (hartree/bohr) at end:
1 0.06514635279007 -0.00117384241044 -0.00375431102272
2 0.00216552101575 0.00070259078531 0.00083707484670
3 0.00140008443171 0.00059036619027 0.00072756317089
4 -0.01582479856444 0.00061241518910 0.00080757861578
5 -0.00078539750141 -0.00004276087350 -0.00081992127641
6 -0.00069014665840 -0.00030436381044 0.00029591968828
7 -0.00090081983464 -0.00006218859525 -0.00004563241297
8 -0.05051079567865 -0.00032221647505 0.00195172839045
frms,max,avg= 1.1941385E-02 5.0510796E-02 8.807E-06 -1.399E-06 -2.528E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 3.34995986991419 -0.06036139860722 -0.19305441865353
2 0.11135555851588 0.03612866776067 0.04304411566361
3 0.07199523012165 0.03035784754243 0.03741279934989
4 -0.81374379178478 0.03149165255383 0.04152735861334
5 -0.04038675994828 -0.00219885233937 -0.04216204368835
6 -0.03548876508013 -0.01565101509381 0.01521680091050
7 -0.04632201446151 -0.00319786587468 -0.00234651282346
8 -2.59736932727702 -0.01656903594185 0.10036190062799
frms,max,avg= 6.1405068E-01 2.5973693E+00 4.529E-04 -7.194E-05 -1.300E-04 e/A
length scales= 19.000000000000 9.450000000000 9.450000000000 bohr
= 10.054366963210 5.000724621175 5.000724621175 angstroms
Fermi (or HOMO) energy (hartree) = -0.18240 Average Vxc (hartree)= -0.11395
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.04618 -0.70825 -0.59178 -0.54574 -0.40148 -0.35439 -0.35405 -0.18240
-0.09645 -0.01340
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, timimage: 1, image: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.49132832244447E+01
hartree : 2.19385712854488E+01
xc : -7.64833994040520E+00
Ewald energy : -1.54055580653494E+00
psp_core : 6.46659751152509E-02
local_psp : -6.42301556583819E+01
spherical_terms : 7.06924751552623E+00
total_energy : -2.94332834047871E+01
total_energy_eV : -8.00920372987829E+02
monopole_correction : 9.49609608068055E-02
monopole_correction_eV: 2.58401915622840E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.36851110915476E+00
Ewald energy : -1.54055580653494E+00
psp_core : 6.46659751152509E-02
xc_dc : -1.95725555815555E+01
spherical_terms : -1.63271482983181E-02
total_energy_dc : -2.94332836704283E+01
total_energy_dc_eV : -8.00920380216295E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.99525727E-04 sigma(3 2)= -1.72873860E-06
sigma(2 2)= 1.64616101E-05 sigma(3 1)= -2.71418631E-06
sigma(3 3)= 1.61509447E-05 sigma(2 1)= 1.92394736E-07
-Cartesian components of stress tensor (GPa) [Pressure= -2.2766E+00 GPa]
- sigma(1 1)= 5.87024858E+00 sigma(3 2)= -5.08612369E-02
- sigma(2 2)= 4.84317208E-01 sigma(3 1)= -7.98541047E-02
- sigma(3 3)= 4.75177118E-01 sigma(2 1)= 5.66044761E-03
--------------------------------------------------------------------------------
STRING METHOD - CELL # 3/ 12
--------------------------------------------------------------------------------
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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 7307.000 7307.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 3, }
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 -29.559159183931 -2.956E+01 9.756E-05 4.077E+01 7.244E-02 7.244E-02
ETOT 2 -29.443626063012 1.155E-01 3.303E-08 1.396E+01 7.877E-02 6.798E-02
ETOT 3 -29.422177474994 2.145E-02 2.650E-06 1.078E+00 2.038E-02 7.085E-02
ETOT 4 -29.417321165810 4.856E-03 2.270E-04 1.719E-01 7.083E-03 6.377E-02
ETOT 5 -29.416668524994 6.526E-04 5.971E-07 5.218E-02 2.646E-03 6.112E-02
ETOT 6 -29.415814999670 8.535E-04 1.147E-07 1.465E-02 2.267E-03 5.885E-02
ETOT 7 -29.415565653178 2.493E-04 4.009E-09 1.146E-02 2.286E-03 5.657E-02
ETOT 8 -29.415372060099 1.936E-04 3.782E-08 5.605E-03 1.811E-03 5.476E-02
ETOT 9 -29.415476478130 -1.044E-04 2.910E-08 2.348E-03 1.472E-03 5.328E-02
ETOT 10 -29.415698521336 -2.220E-04 4.215E-08 6.308E-04 1.636E-03 5.165E-02
ETOT 11 -29.415858003412 -1.595E-04 2.475E-08 1.450E-04 1.018E-03 5.063E-02
ETOT 12 -29.415938763223 -8.076E-05 1.508E-08 2.282E-05 5.357E-04 5.009E-02
ETOT 13 -29.415956239961 -1.748E-05 1.398E-08 3.611E-06 2.454E-04 4.985E-02
ETOT 14 -29.415960759589 -4.520E-06 8.359E-09 9.164E-07 5.754E-05 4.979E-02
ETOT 15 -29.415961200521 -4.409E-07 5.120E-10 3.812E-07 3.309E-05 4.976E-02
ETOT 16 -29.415961590858 -3.903E-07 7.441E-10 1.759E-07 3.896E-06 4.976E-02
ETOT 17 -29.415961750168 -1.593E-07 3.364E-10 9.908E-08 2.709E-06 4.976E-02
ETOT 18 -29.415961824298 -7.413E-08 2.727E-10 5.995E-08 3.228E-06 4.975E-02
ETOT 19 -29.415961898459 -7.416E-08 5.183E-10 2.768E-08 4.203E-06 4.975E-02
ETOT 20 -29.415961929834 -3.138E-08 1.938E-10 1.200E-08 1.055E-06 4.975E-02
ETOT 21 -29.415961953753 -2.392E-08 2.197E-10 2.690E-09 1.446E-06 4.975E-02
ETOT 22 -29.415961957774 -4.022E-09 3.108E-11 1.373E-09 2.057E-06 4.975E-02
ETOT 23 -29.415961960445 -2.670E-09 2.006E-11 5.191E-10 7.314E-07 4.975E-02
ETOT 24 -29.415961961672 -1.227E-09 3.252E-11 7.001E-11 8.576E-07 4.975E-02
ETOT 25 -29.415961961772 -1.006E-10 3.154E-12 2.187E-12 5.839E-07 4.975E-02
ETOT 26 -29.415961961775 -2.316E-12 3.819E-14 5.973E-13 2.309E-08 4.975E-02
ETOT 27 -29.415961961775 -4.228E-13 1.703E-15 1.734E-13 2.564E-08 4.975E-02
At SCF step 27, forces are converged :
for the second time, max diff in force= 2.564E-08 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.32173368E-04 sigma(3 2)= -2.15503771E-06
sigma(2 2)= 1.72205909E-05 sigma(3 1)= -4.43057550E-06
sigma(3 3)= 1.61769514E-05 sigma(2 1)= -1.02254724E-07
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 3, }
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: -4.228E-13, res2: 1.734E-13, residm: 1.703E-15, diffor: 2.564E-08, }
etotal : -2.94159620E+01
entropy : 0.00000000E+00
fermie : -2.07734092E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.32173368E-04, -1.02254724E-07, -4.43057550E-06, ]
- [ -1.02254724E-07, 1.72205909E-05, -2.15503771E-06, ]
- [ -4.43057550E-06, -2.15503771E-06, 1.61769514E-05, ]
pressure_GPa: -2.6045E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.6271E-02, -5.3823E-02, 1.7542E-01, H]
- [ -3.7352E-02, 1.7459E-01, -5.3628E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.3482E-01, -2.1975E-02, -1.8880E-01, H]
- [ 4.2761E-01, -1.5731E-01, 1.1578E-01, H]
- [ 4.3206E-01, 1.7463E-01, 8.1165E-02, H]
- [ 1.3714E-01, 5.8634E-03, -2.4000E-03, H]
cartesian_forces: # hartree/bohr
- [ 6.77047485E-02, -2.43567898E-03, -6.26588957E-03, ]
- [ 3.45876942E-03, 1.45883483E-03, 1.13533318E-03, ]
- [ 2.40482576E-03, 7.14724719E-04, 1.47600170E-03, ]
- [ -1.82394970E-02, 9.04265143E-04, 1.31133175E-03, ]
- [ -1.82216251E-03, -8.67901516E-05, -1.85472916E-03, ]
- [ -1.69042394E-03, -7.79817893E-04, 6.82933489E-04, ]
- [ -2.06667303E-03, 2.25077074E-04, 3.04823711E-05, ]
- [ -4.97495872E-02, -6.14743418E-07, 3.48453624E-03, ]
force_length_stats: {min: 1.98293903E-03, max: 6.80376872E-02, mean: 1.87142722E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.30601978
2 0.79977 0.32167088
3 0.79977 0.32781967
4 1.11029 2.25353336
5 0.79977 0.35140250
6 0.79977 0.35062045
7 0.79977 0.34994500
8 0.79977 0.15587837
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.192875501316867
Compensation charge over fine fft grid = 1.192891017993373
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.10199 1.75519 -0.00289 -0.00288 0.00098 -0.00436 -0.00434 0.00144
1.75519 2.79507 -0.00440 -0.00438 0.00147 -0.00664 -0.00661 0.00218
-0.00289 -0.00440 -0.46902 0.00406 0.00175 -0.52923 0.00543 0.00235
-0.00288 -0.00438 0.00406 -0.46907 0.00176 0.00543 -0.52930 0.00236
0.00098 0.00147 0.00175 0.00176 -0.46914 0.00235 0.00236 -0.52938
-0.00436 -0.00664 -0.52923 0.00543 0.00235 -0.55489 0.00725 0.00313
-0.00434 -0.00661 0.00543 -0.52930 0.00236 0.00725 -0.55498 0.00315
0.00144 0.00218 0.00235 0.00236 -0.52938 0.00313 0.00315 -0.55508
Atom # 8
-0.04735
Augmentation waves occupancies Rhoij:
Atom # 1
2.28076 -0.18502 0.12383 0.12383 -0.11388 -0.07997 -0.07959 0.05147
-0.18502 0.02869 -0.07589 -0.07521 0.03286 0.00215 0.00205 -0.00531
0.12383 -0.07589 1.06887 -0.14646 -0.06980 -0.02986 0.09946 0.04300
0.12383 -0.07521 -0.14646 1.07120 -0.06825 0.09947 -0.03120 0.04301
-0.11388 0.03286 -0.06980 -0.06825 0.93287 0.04253 0.04258 -0.00777
-0.07997 0.00215 -0.02986 0.09947 0.04253 0.01521 0.00132 0.00231
-0.07959 0.00205 0.09946 -0.03120 0.04258 0.00132 0.01522 0.00217
0.05147 -0.00531 0.04300 0.04301 -0.00777 0.00231 0.00217 0.01008
Atom # 8
0.80061
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.381E-17; max= 17.033E-16
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
-0.036270667184 -0.053822523844 0.175419308964
-0.037351662181 0.174593021613 -0.053627533142
0.397837080608 0.000000000000 0.000000000000
0.434815197674 -0.021975374089 -0.188801864132
0.427609133610 -0.157306714558 0.115775437794
0.432059393173 0.174631931267 0.081164647412
0.137139394898 0.005863361385 -0.002399973785
rms dE/dt= 3.3447E-01; max dE/dt= 9.4510E-01; dE/dt below (all hartree)
1 -1.286534906052 0.023028392882 0.059236587305
2 -0.065861302990 -0.013774762681 -0.010704967746
3 -0.045836373296 -0.006742922101 -0.013924285234
4 0.346405759274 -0.008534079106 -0.012368154219
5 0.034476403686 0.000831393428 0.017551121394
6 0.031973370989 0.007380505580 -0.006429790641
7 0.039122103531 -0.002115751856 -0.000264127581
8 0.945097473300 0.000017035821 -0.032904936673
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 -0.36467859787048 -0.26915162015889 0.87722365736654
3 -0.37554731824994 0.87309162186388 -0.26817652535663
4 4.00000000000000 0.00000000000000 0.00000000000000
5 4.37179155859558 -0.10989279426663 -0.94414613048879
6 4.29933914613258 -0.78664756056508 0.57896108230329
7 4.34408368886749 0.87328619832825 0.40588205068102
8 1.37884980141789 0.02932105563932 -0.01200160799840
cartesian forces (hartree/bohr) at end:
1 0.06770474853195 -0.00243567898263 -0.00626588957456
2 0.00345876942345 0.00145883483355 0.00113533318218
3 0.00240482575533 0.00071472471923 0.00147600169946
4 -0.01823949701152 0.00090426514306 0.00131133175071
5 -0.00182216250688 -0.00008679015155 -0.00185472916069
6 -0.00169042394390 -0.00077981789252 0.00068293348854
7 -0.00206667302502 0.00022507707428 0.00003048237111
8 -0.04974958722341 -0.00000061474342 0.00348453624324
frms,max,avg= 1.1846328E-02 4.9749587E-02 7.615E-06 -1.188E-06 -2.532E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 3.48151785742371 -0.12524763856057 -0.32220496965856
2 0.17785705985995 0.07501629699807 0.05838117463824
3 0.12366110195688 0.03675261967721 0.07589905266130
4 -0.93791256792068 0.04649917932890 0.06743138415102
5 -0.09369935557554 -0.00446292865765 -0.09537400010523
6 -0.08692508686473 -0.04009984494765 0.03511784900394
7 -0.10627259089037 0.01157392753657 0.00156746641363
8 -2.55822641798923 -0.00003161137488 0.17918204289566
frms,max,avg= 6.0916264E-01 2.5582264E+00 3.916E-04 -6.109E-05 -1.302E-04 e/A
length scales= 19.000000000000 9.450000000000 9.450000000000 bohr
= 10.054366963210 5.000724621175 5.000724621175 angstroms
Fermi (or HOMO) energy (hartree) = -0.20773 Average Vxc (hartree)= -0.11364
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.00841 -0.73005 -0.56102 -0.48767 -0.37515 -0.37475 -0.36963 -0.20773
-0.11067 -0.02268
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, timimage: 1, image: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.48451901547921E+01
hartree : 2.17666009185839E+01
xc : -7.61647696386409E+00
Ewald energy : -1.82397251647639E+00
psp_core : 6.46659751152509E-02
local_psp : -6.37111898783393E+01
spherical_terms : 7.05922035648034E+00
total_energy : -2.94159619537082E+01
total_energy_eV : -8.00449032333510E+02
monopole_correction : 9.49609608068055E-02
monopole_correction_eV: 2.58401915622840E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.22883353680488E+00
Ewald energy : -1.82397251647639E+00
psp_core : 6.46659751152509E-02
xc_dc : -1.94107010850933E+01
spherical_terms : -1.71207985158697E-02
total_energy_dc : -2.94159619617751E+01
total_energy_dc_eV : -8.00449032553022E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.32173368E-04 sigma(3 2)= -2.15503771E-06
sigma(2 2)= 1.72205909E-05 sigma(3 1)= -4.43057550E-06
sigma(3 3)= 1.61769514E-05 sigma(2 1)= -1.02254724E-07
-Cartesian components of stress tensor (GPa) [Pressure= -2.6045E+00 GPa]
- sigma(1 1)= 6.83077517E+00 sigma(3 2)= -6.34033879E-02
- sigma(2 2)= 5.06647190E-01 sigma(3 1)= -1.30352010E-01
- sigma(3 3)= 4.75942262E-01 sigma(2 1)= -3.00843733E-03
--------------------------------------------------------------------------------
STRING METHOD - CELL # 4/ 12
--------------------------------------------------------------------------------
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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 7307.000 7307.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 4, }
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 -29.538273059318 -2.954E+01 1.404E-04 4.209E+01 6.128E-02 6.128E-02
ETOT 2 -29.429110467174 1.092E-01 9.776E-06 1.665E+01 8.369E-02 4.174E-02
ETOT 3 -29.404342003683 2.477E-02 3.777E-05 1.021E+00 2.532E-02 4.781E-02
ETOT 4 -29.401644729493 2.697E-03 2.227E-04 1.825E-01 7.739E-03 4.007E-02
ETOT 5 -29.401602140834 4.259E-05 3.130E-05 3.027E-02 1.759E-03 4.015E-02
ETOT 6 -29.401644260609 -4.212E-05 1.942E-05 8.044E-03 2.104E-03 3.804E-02
ETOT 7 -29.401621404491 2.286E-05 1.012E-06 3.268E-03 4.148E-04 3.763E-02
ETOT 8 -29.401605813806 1.559E-05 3.808E-07 2.081E-03 1.308E-03 3.632E-02
ETOT 9 -29.401656608664 -5.079E-05 3.102E-08 8.791E-04 6.386E-04 3.568E-02
ETOT 10 -29.401762703110 -1.061E-04 8.300E-08 2.812E-04 6.993E-04 3.498E-02
ETOT 11 -29.401837517254 -7.481E-05 1.759E-07 1.106E-04 4.448E-04 3.454E-02
ETOT 12 -29.401896051966 -5.853E-05 6.055E-07 2.365E-05 3.958E-04 3.414E-02
ETOT 13 -29.401917454819 -2.140E-05 5.094E-07 2.029E-06 2.500E-04 3.389E-02
ETOT 14 -29.401919787652 -2.333E-06 1.025E-07 2.558E-07 6.122E-05 3.383E-02
ETOT 15 -29.401920096129 -3.085E-07 7.211E-09 7.864E-08 1.466E-05 3.382E-02
ETOT 16 -29.401920215869 -1.197E-07 4.662E-11 1.457E-08 3.449E-06 3.382E-02
ETOT 17 -29.401920260746 -4.488E-08 2.194E-10 7.140E-09 1.658E-06 3.382E-02
ETOT 18 -29.401920267762 -7.016E-09 4.245E-11 5.454E-09 4.184E-07 3.382E-02
ETOT 19 -29.401920274564 -6.802E-09 1.888E-11 4.143E-09 7.254E-07 3.382E-02
ETOT 20 -29.401920281963 -7.399E-09 6.043E-11 2.497E-09 3.894E-07 3.382E-02
ETOT 21 -29.401920286466 -4.502E-09 5.057E-11 1.340E-09 6.111E-07 3.382E-02
ETOT 22 -29.401920290910 -4.444E-09 1.328E-10 2.006E-10 7.184E-07 3.382E-02
ETOT 23 -29.401920291601 -6.907E-10 8.358E-11 1.530E-11 3.299E-07 3.382E-02
ETOT 24 -29.401920291640 -3.882E-11 1.121E-11 2.029E-12 8.664E-08 3.382E-02
At SCF step 24, forces are converged :
for the second time, max diff in force= 8.664E-08 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.43923869E-04 sigma(3 2)= -2.52699056E-06
sigma(2 2)= 1.72372215E-05 sigma(3 1)= -5.04265840E-06
sigma(3 3)= 1.57244492E-05 sigma(2 1)= -6.64770530E-07
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 4, }
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: -3.882E-11, res2: 2.029E-12, residm: 1.121E-11, diffor: 8.664E-08, }
etotal : -2.94019203E+01
entropy : 0.00000000E+00
fermie : -2.34289557E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.43923869E-04, -6.64770530E-07, -5.04265840E-06, ]
- [ -6.64770530E-07, 1.72372215E-05, -2.52699056E-06, ]
- [ -5.04265840E-06, -2.52699056E-06, 1.57244492E-05, ]
pressure_GPa: -2.7154E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.5690E-02, -5.2187E-02, 1.7603E-01, H]
- [ -3.6894E-02, 1.7514E-01, -5.1942E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.3608E-01, -2.2977E-02, -1.8775E-01, H]
- [ 4.2662E-01, -1.5729E-01, 1.1699E-01, H]
- [ 4.3218E-01, 1.7457E-01, 8.1558E-02, H]
- [ 1.5458E-01, 6.5567E-03, -5.1344E-03, H]
cartesian_forces: # hartree/bohr
- [ 5.75135956E-02, -3.35895250E-03, -7.41689902E-03, ]
- [ 3.94974122E-03, 2.06493879E-03, 1.21188227E-03, ]
- [ 2.86416845E-03, 7.15844493E-04, 2.05337261E-03, ]
- [ -2.19135190E-02, 1.10619170E-03, 1.72755321E-03, ]
- [ -2.81108536E-03, -1.33923688E-04, -2.82256167E-03, ]
- [ -2.63669059E-03, -1.21549893E-03, 1.01599355E-03, ]
- [ -3.14914908E-03, 5.89332861E-04, 1.14461513E-04, ]
- [ -3.38170613E-02, 2.32067273E-04, 4.11619753E-03, ]
force_length_stats: {min: 3.07600679E-03, max: 5.80870608E-02, mean: 1.65808079E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.30009952
2 0.79977 0.32519543
3 0.79977 0.33103471
4 1.11029 2.24974860
5 0.79977 0.35435048
6 0.79977 0.34611278
7 0.79977 0.34891819
8 0.79977 0.13443051
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.186943285613463
Compensation charge over fine fft grid = 1.186959970441999
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.09931 1.75080 -0.00296 -0.00295 0.00140 -0.00445 -0.00444 0.00208
1.75080 2.78786 -0.00450 -0.00449 0.00211 -0.00678 -0.00677 0.00315
-0.00296 -0.00450 -0.45991 0.00397 0.00173 -0.51683 0.00532 0.00232
-0.00295 -0.00449 0.00397 -0.45996 0.00173 0.00532 -0.51691 0.00232
0.00140 0.00211 0.00173 0.00173 -0.45926 0.00232 0.00232 -0.51597
-0.00445 -0.00678 -0.51683 0.00532 0.00232 -0.53807 0.00710 0.00310
-0.00444 -0.00677 0.00532 -0.51691 0.00232 0.00710 -0.53817 0.00309
0.00208 0.00315 0.00232 0.00232 -0.51597 0.00310 0.00309 -0.53691
Atom # 8
-0.04708
Augmentation waves occupancies Rhoij:
Atom # 1
2.26961 -0.17788 0.12514 0.12588 -0.13853 -0.08097 -0.08097 0.06650
-0.17788 0.02789 -0.07821 -0.07784 0.04763 0.00271 0.00266 -0.00668
0.12514 -0.07821 1.07013 -0.14354 -0.07299 -0.03442 0.09783 0.04341
0.12588 -0.07784 -0.14354 1.07278 -0.06997 0.09784 -0.03586 0.04283
-0.13853 0.04763 -0.07299 -0.06997 0.88049 0.04295 0.04243 0.01595
-0.08097 0.00271 -0.03442 0.09784 0.04295 0.01512 0.00057 0.00244
-0.08097 0.00266 0.09783 -0.03586 0.04243 0.00057 0.01514 0.00235
0.06650 -0.00668 0.04341 0.04283 0.01595 0.00244 0.00235 0.01059
Atom # 8
0.70466
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.208E-13; max= 11.207E-12
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
-0.035690387363 -0.052186562088 0.176033307924
-0.036894238765 0.175140541780 -0.051941730202
0.397837080608 0.000000000000 0.000000000000
0.436078722997 -0.022977168384 -0.187752820029
0.426620933651 -0.157290677051 0.116991053982
0.432178440557 0.174574698447 0.081558313853
0.154579848286 0.006556740018 -0.005134369073
rms dE/dt= 2.7444E-01; max dE/dt= 6.4234E-01; dE/dt below (all hartree)
1 -1.092938058638 0.031745558213 0.070102551240
2 -0.075224824962 -0.019510214445 -0.011439431927
3 -0.054598942468 -0.006761273352 -0.019391515663
4 0.416177118349 -0.010450054484 -0.016312522325
5 0.053230879995 0.001269035957 0.026686063356
6 0.049917379255 0.011489922011 -0.009588283521
7 0.059654090573 -0.005565738427 -0.001068805756
8 0.642344423006 -0.002189578623 -0.038885211094
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 -0.35884425160287 -0.26097062592985 0.88029409708367
3 -0.37094821537656 0.87582961944729 -0.25974628908538
4 4.00000000000000 0.00000000000000 0.00000000000000
5 4.38449550586279 -0.11490249166335 -0.93890014981641
6 4.28940342111647 -0.78656736141210 0.58504004410694
7 4.34528063494454 0.87299999275838 0.40785066814789
8 1.55420251978053 0.03278845124514 -0.02567556583996
cartesian forces (hartree/bohr) at end:
1 0.05751359561981 -0.00335895249811 -0.00741689901598
2 0.00394974121583 0.00206493878851 0.00121188227151
3 0.00286416845299 0.00071584449299 0.00205337261395
4 -0.02191351895844 0.00110619170266 0.00172755321309
5 -0.00281108536086 -0.00013392368791 -0.00282256167381
6 -0.00263669058505 -0.00121549893176 0.00101599355129
7 -0.00314914907551 0.00058933286063 0.00011446151264
8 -0.03381706130878 0.00023206727298 0.00411619752732
frms,max,avg= 8.2680182E-03 3.3817061E-02 9.460E-06 -3.658E-07 -1.360E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 2.95746774837411 -0.17272426761734 -0.38139224989019
2 0.20310384239352 0.10618341287068 0.06231748674706
3 0.14728145118300 0.03681020075454 0.10558865631169
4 -1.12683835664469 0.05688265963699 0.08883435049151
5 -0.14455180906493 -0.00688663234252 -0.14514194475477
6 -0.13558406988289 -0.06250346287879 0.05224448459711
7 -0.16193574276249 0.03030471160043 0.00588584713594
8 -1.73894306359563 0.01193337797601 0.21166336936166
frms,max,avg= 4.2515856E-01 1.7389431E+00 4.865E-04 -1.881E-05 -6.995E-05 e/A
length scales= 19.000000000000 9.450000000000 9.450000000000 bohr
= 10.054366963210 5.000724621175 5.000724621175 angstroms
Fermi (or HOMO) energy (hartree) = -0.23429 Average Vxc (hartree)= -0.11336
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.97591 -0.75233 -0.53202 -0.43812 -0.39633 -0.39590 -0.33986 -0.23429
-0.12737 -0.01824
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, timimage: 1, image: 4, }
comment : Components of total free energy in Hartree
kinetic : 1.48081346604543E+01
hartree : 2.16538570413922E+01
xc : -7.59677416091690E+00
Ewald energy : -2.01537476591633E+00
psp_core : 6.46659751152509E-02
local_psp : -6.33719737725899E+01
spherical_terms : 7.05554461434035E+00
total_energy : -2.94019204081209E+01
total_energy_eV : -8.00066942446546E+02
monopole_correction : 9.49609608068055E-02
monopole_correction_eV: 2.58401915622840E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.12951995858746E+00
Ewald energy : -2.01537476591633E+00
psp_core : 6.46659751152509E-02
xc_dc : -1.93041934491106E+01
spherical_terms : -1.74980931405440E-02
total_energy_dc : -2.94019202916397E+01
total_energy_dc_eV : -8.00066939276931E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.43923869E-04 sigma(3 2)= -2.52699056E-06
sigma(2 2)= 1.72372215E-05 sigma(3 1)= -5.04265840E-06
sigma(3 3)= 1.57244492E-05 sigma(2 1)= -6.64770530E-07
-Cartesian components of stress tensor (GPa) [Pressure= -2.7154E+00 GPa]
- sigma(1 1)= 7.17648678E+00 sigma(3 2)= -7.43466165E-02
- sigma(2 2)= 5.07136479E-01 sigma(3 1)= -1.48360107E-01
- sigma(3 3)= 4.62629190E-01 sigma(2 1)= -1.95582210E-02
--------------------------------------------------------------------------------
STRING METHOD - CELL # 5/ 12
--------------------------------------------------------------------------------
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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 7307.000 7307.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 5, }
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 -29.525054330637 -2.953E+01 1.831E-04 4.330E+01 5.874E-02 5.874E-02
ETOT 2 -29.424072616602 1.010E-01 9.059E-06 1.970E+01 8.786E-02 2.912E-02
ETOT 3 -29.394555548396 2.952E-02 3.480E-06 1.004E+00 3.085E-02 2.079E-02
ETOT 4 -29.393164199371 1.391E-03 2.037E-05 2.310E-01 8.283E-03 1.333E-02
ETOT 5 -29.393160725162 3.474E-06 1.636E-05 3.980E-02 3.880E-03 1.631E-02
ETOT 6 -29.393390566459 -2.298E-04 7.810E-06 1.619E-02 1.564E-03 1.497E-02
ETOT 7 -29.393669898776 -2.793E-04 1.743E-05 1.953E-03 5.636E-04 1.519E-02
ETOT 8 -29.393799703450 -1.298E-04 1.296E-05 4.418E-04 4.436E-04 1.475E-02
ETOT 9 -29.393839183565 -3.948E-05 5.268E-06 1.787E-04 1.437E-04 1.460E-02
ETOT 10 -29.393859594804 -2.041E-05 2.198E-06 8.849E-05 8.742E-05 1.452E-02
ETOT 11 -29.393883202433 -2.361E-05 1.625E-07 4.008E-05 9.499E-05 1.442E-02
ETOT 12 -29.393897987807 -1.479E-05 1.663E-08 2.072E-05 5.462E-05 1.437E-02
ETOT 13 -29.393916201801 -1.821E-05 5.252E-07 4.695E-06 7.771E-05 1.429E-02
ETOT 14 -29.393920934316 -4.733E-06 1.292E-06 1.457E-06 2.489E-05 1.426E-02
ETOT 15 -29.393923517350 -2.583E-06 1.645E-07 2.478E-07 2.145E-05 1.424E-02
ETOT 16 -29.393924175567 -6.582E-07 2.257E-07 7.468E-08 6.338E-06 1.424E-02
ETOT 17 -29.393924346154 -1.706E-07 1.686E-08 4.322E-08 3.422E-06 1.424E-02
ETOT 18 -29.393924504779 -1.586E-07 2.330E-09 1.811E-08 3.482E-06 1.424E-02
ETOT 19 -29.393924535087 -3.031E-08 4.339E-10 1.038E-08 3.406E-06 1.425E-02
ETOT 20 -29.393924561341 -2.625E-08 6.917E-10 2.297E-09 2.084E-06 1.425E-02
ETOT 21 -29.393924563778 -2.436E-09 1.564E-09 2.066E-10 1.836E-06 1.425E-02
ETOT 22 -29.393924563818 -4.011E-11 3.775E-11 1.102E-10 1.958E-07 1.425E-02
ETOT 23 -29.393924563875 -5.707E-11 7.946E-11 3.273E-11 3.713E-07 1.425E-02
At SCF step 23, forces are converged :
for the second time, max diff in force= 3.713E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.48870218E-04 sigma(3 2)= -2.75850716E-06
sigma(2 2)= 1.66804980E-05 sigma(3 1)= -4.59477287E-06
sigma(3 3)= 1.48920227E-05 sigma(2 1)= -1.20000198E-06
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 5, }
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: -5.707E-11, res2: 3.273E-11, residm: 7.946E-11, diffor: 3.713E-07, }
etotal : -2.93939246E+01
entropy : 0.00000000E+00
fermie : -2.59688433E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.48870218E-04, -1.20000198E-06, -4.59477287E-06, ]
- [ -1.20000198E-06, 1.66804980E-05, -2.75850716E-06, ]
- [ -4.59477287E-06, -2.75850716E-06, 1.48920227E-05, ]
pressure_GPa: -2.7503E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.5110E-02, -5.0551E-02, 1.7665E-01, H]
- [ -3.6437E-02, 1.7569E-01, -5.0256E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.3734E-01, -2.3979E-02, -1.8670E-01, H]
- [ 4.2563E-01, -1.5727E-01, 1.1821E-01, H]
- [ 4.3230E-01, 1.7452E-01, 8.1952E-02, H]
- [ 1.7202E-01, 7.2501E-03, -7.8688E-03, H]
cartesian_forces: # hartree/bohr
- [ 4.60338618E-02, -3.83476930E-03, -7.60478732E-03, ]
- [ 3.84162664E-03, 2.43936154E-03, 1.19058137E-03, ]
- [ 2.85012616E-03, 6.92928316E-04, 2.40244401E-03, ]
- [ -2.75232041E-02, 1.25180580E-03, 1.99900189E-03, ]
- [ -3.62813446E-03, -1.73061749E-04, -3.56793286E-03, ]
- [ -3.33482581E-03, -1.49496387E-03, 1.21351645E-03, ]
- [ -3.98998543E-03, 8.87189653E-04, 1.60687058E-04, ]
- [ -1.42494648E-02, 2.31509615E-04, 4.20648939E-03, ]
force_length_stats: {min: 3.79145170E-03, max: 4.68151117E-02, mean: 1.38533190E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.29903659
2 0.79977 0.32881873
3 0.79977 0.33457324
4 1.11029 2.24612886
5 0.79977 0.35094854
6 0.79977 0.34568602
7 0.79977 0.34707842
8 0.79977 0.12552855
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.183828429332193
Compensation charge over fine fft grid = 1.183846832938472
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.09686 1.74677 -0.00301 -0.00301 0.00170 -0.00453 -0.00453 0.00254
1.74677 2.78124 -0.00457 -0.00458 0.00258 -0.00690 -0.00690 0.00386
-0.00301 -0.00457 -0.45167 0.00388 0.00172 -0.50563 0.00520 0.00230
-0.00301 -0.00458 0.00388 -0.45173 0.00170 0.00520 -0.50570 0.00227
0.00170 0.00258 0.00172 0.00170 -0.45038 0.00230 0.00227 -0.50388
-0.00453 -0.00690 -0.50563 0.00520 0.00230 -0.52286 0.00694 0.00307
-0.00453 -0.00690 0.00520 -0.50570 0.00227 0.00694 -0.52296 0.00303
0.00254 0.00386 0.00230 0.00227 -0.50388 0.00307 0.00303 -0.52054
Atom # 8
-0.04695
Augmentation waves occupancies Rhoij:
Atom # 1
2.26782 -0.17521 0.12676 0.12800 -0.14859 -0.08210 -0.08242 0.07482
-0.17521 0.02769 -0.08034 -0.08027 0.05731 0.00337 0.00337 -0.00764
0.12676 -0.08034 1.07352 -0.14051 -0.07595 -0.03942 0.09610 0.04399
0.12800 -0.08027 -0.14051 1.07648 -0.07178 0.09611 -0.04098 0.04279
-0.14859 0.05731 -0.07595 -0.07178 0.85457 0.04357 0.04245 0.03132
-0.08210 0.00337 -0.03942 0.09611 0.04357 0.01509 -0.00020 0.00244
-0.08242 0.00337 0.09610 -0.04098 0.04245 -0.00020 0.01510 0.00240
0.07482 -0.00764 0.04399 0.04279 0.03132 0.00244 0.00240 0.01093
Atom # 8
0.66205
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 79.459E-13; max= 79.458E-12
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
-0.035110107541 -0.050550600333 0.176647306884
-0.036436815350 0.175688061948 -0.050255927261
0.397837080608 0.000000000000 0.000000000000
0.437342248321 -0.023978962679 -0.186703775927
0.425632733693 -0.157274639545 0.118206670171
0.432297487940 0.174517465627 0.081951980295
0.172020301673 0.007250118652 -0.007868764362
rms dE/dt= 2.1850E-01; max dE/dt= 5.2269E-01; dE/dt below (all hartree)
1 -0.874892635256 0.036234579713 0.071879064864
2 -0.073240166856 -0.023055956764 -0.011237169281
3 -0.054401657753 -0.006552162776 -0.022689271250
4 0.522691617280 -0.011833554996 -0.018876743223
5 0.068685293983 0.001631443335 0.033730790203
6 0.063112429642 0.014123418408 -0.011453905807
7 0.075560462524 -0.008387932410 -0.001504668014
8 0.270490570913 -0.002191756056 -0.039737500057
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 -0.35300990533526 -0.25278963170082 0.88336453680080
3 -0.36634911250319 0.87856761703070 -0.25131605281412
4 4.00000000000000 0.00000000000000 0.00000000000000
5 4.39719945313000 -0.11991218906006 -0.93365416914403
6 4.27946769610035 -0.78648716225913 0.59111900591058
7 4.34647758102159 0.87271378718851 0.40981928561476
8 1.72955523814317 0.03625584685096 -0.03934952368151
cartesian forces (hartree/bohr) at end:
1 0.04603386181924 -0.00383476930226 -0.00760478732110
2 0.00384162664032 0.00243936154189 0.00119058137141
3 0.00285012616119 0.00069292831566 0.00240244401371
4 -0.02752320410370 0.00125180579920 0.00199900189445
5 -0.00362813445650 -0.00017306174899 -0.00356793285965
6 -0.00333482580697 -0.00149496387314 0.00121351645355
7 -0.00398998543234 0.00088718965258 0.00016068705751
8 -0.01424946482124 0.00023150961507 0.00420648939013
frms,max,avg= 4.1818492E-03 1.4249465E-02 1.312E-05 4.222E-07 -1.463E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 2.36715615145088 -0.19719174938852 -0.39105385418894
2 0.19754436785957 0.12543700335557 0.06122215051598
3 0.14655936756637 0.03563180363562 0.12353862788869
4 -1.41529994067276 0.06437043691065 0.10279280173778
5 -0.18656615929194 -0.00889919219297 -0.18347046897438
6 -0.17148362338112 -0.07687412675461 0.06240151975902
7 -0.20517328303804 0.04562112237851 0.00826286002540
8 -0.73273688049296 0.01190470205575 0.21630636323645
frms,max,avg= 2.1503932E-01 7.3273688E-01 6.746E-04 2.171E-05 -7.523E-05 e/A
length scales= 19.000000000000 9.450000000000 9.450000000000 bohr
= 10.054366963210 5.000724621175 5.000724621175 angstroms
Fermi (or HOMO) energy (hartree) = -0.25969 Average Vxc (hartree)= -0.11314
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.94833 -0.77338 -0.50610 -0.41632 -0.41586 -0.39793 -0.31417 -0.25969
-0.13847 -0.01366
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, timimage: 1, image: 5, }
comment : Components of total free energy in Hartree
kinetic : 1.47893496854788E+01
hartree : 2.15876540626129E+01
xc : -7.58614812406451E+00
Ewald energy : -2.13606470535335E+00
psp_core : 6.46659751152509E-02
local_psp : -6.31668368658181E+01
spherical_terms : 7.05345640629926E+00
total_energy : -2.93939235657298E+01
total_energy_eV : -7.99849337298573E+02
monopole_correction : 9.49609608068055E-02
monopole_correction_eV: 2.58401915622840E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.06353951803682E+00
Ewald energy : -2.13606470535335E+00
psp_core : 6.46659751152509E-02
xc_dc : -1.92413471082280E+01
spherical_terms : -1.76392073719995E-02
total_energy_dc : -2.93939245638750E+01
total_energy_dc_eV : -7.99849364459485E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.48870218E-04 sigma(3 2)= -2.75850716E-06
sigma(2 2)= 1.66804980E-05 sigma(3 1)= -4.59477287E-06
sigma(3 3)= 1.48920227E-05 sigma(2 1)= -1.20000198E-06
-Cartesian components of stress tensor (GPa) [Pressure= -2.7503E+00 GPa]
- sigma(1 1)= 7.32201336E+00 sigma(3 2)= -8.11580691E-02
- sigma(2 2)= 4.90757112E-01 sigma(3 1)= -1.35182862E-01
- sigma(3 3)= 4.38138360E-01 sigma(2 1)= -3.53052713E-02
--------------------------------------------------------------------------------
STRING METHOD - CELL # 6/ 12
--------------------------------------------------------------------------------
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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 7307.000 7307.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 6, }
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 -29.520137458927 -2.952E+01 2.049E-04 4.375E+01 5.509E-02 5.509E-02
ETOT 2 -29.425336839374 9.480E-02 7.090E-06 2.138E+01 8.739E-02 3.230E-02
ETOT 3 -29.392884534910 3.245E-02 1.813E-07 1.016E+00 3.205E-02 6.696E-03
ETOT 4 -29.391750940037 1.134E-03 8.541E-07 1.931E-01 7.143E-03 1.008E-02
ETOT 5 -29.391777291177 -2.635E-05 7.522E-09 3.379E-02 3.735E-03 7.449E-03
ETOT 6 -29.391996083183 -2.188E-04 6.825E-09 9.296E-03 1.231E-03 8.064E-03
ETOT 7 -29.392234892886 -2.388E-04 6.116E-08 2.792E-03 6.690E-04 7.395E-03
ETOT 8 -29.392342548496 -1.077E-04 6.633E-08 8.683E-04 5.082E-04 7.138E-03
ETOT 9 -29.392378134384 -3.559E-05 2.118E-08 4.089E-04 2.837E-04 6.854E-03
ETOT 10 -29.392417686674 -3.955E-05 1.675E-08 1.877E-04 3.801E-04 6.474E-03
ETOT 11 -29.392451954650 -3.427E-05 9.858E-08 7.817E-05 2.428E-04 6.231E-03
ETOT 12 -29.392487040717 -3.509E-05 5.207E-07 1.792E-05 2.666E-04 5.965E-03
ETOT 13 -29.392500711597 -1.367E-05 3.527E-07 3.453E-06 1.224E-04 5.842E-03
ETOT 14 -29.392504402202 -3.691E-06 1.413E-07 8.346E-07 4.822E-05 5.794E-03
ETOT 15 -29.392504983433 -5.812E-07 1.303E-08 4.799E-07 4.434E-06 5.790E-03
ETOT 16 -29.392506039175 -1.056E-06 2.796E-08 1.974E-07 1.153E-05 5.778E-03
ETOT 17 -29.392506342036 -3.029E-07 1.159E-08 1.310E-07 2.564E-06 5.780E-03
ETOT 18 -29.392506621926 -2.799E-07 2.280E-09 6.333E-08 7.058E-06 5.787E-03
ETOT 19 -29.392506862819 -2.409E-07 1.011E-08 2.014E-08 5.279E-06 5.785E-03
ETOT 20 -29.392506906378 -4.356E-08 2.037E-09 6.901E-09 2.977E-06 5.788E-03
ETOT 21 -29.392506919735 -1.336E-08 2.132E-10 2.962E-09 1.527E-06 5.789E-03
ETOT 22 -29.392506925750 -6.015E-09 2.565E-10 4.726E-10 8.772E-07 5.789E-03
ETOT 23 -29.392506926280 -5.306E-10 5.412E-11 2.504E-11 6.828E-07 5.788E-03
ETOT 24 -29.392506926319 -3.837E-11 3.664E-12 6.135E-12 3.294E-07 5.788E-03
ETOT 25 -29.392506926328 -9.400E-12 1.860E-14 7.941E-13 1.042E-07 5.788E-03
At SCF step 25, forces are converged :
for the second time, max diff in force= 1.042E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.52369801E-04 sigma(3 2)= -2.86340350E-06
sigma(2 2)= 1.57174881E-05 sigma(3 1)= -3.31224858E-06
sigma(3 3)= 1.38080717E-05 sigma(2 1)= -1.67149409E-06
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 6, }
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: -9.400E-12, res2: 7.941E-13, residm: 1.860E-14, diffor: 1.042E-07, }
etotal : -2.93925069E+01
entropy : 0.00000000E+00
fermie : -2.75045157E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.52369801E-04, -1.67149409E-06, -3.31224858E-06, ]
- [ -1.67149409E-06, 1.57174881E-05, -2.86340350E-06, ]
- [ -3.31224858E-06, -2.86340350E-06, 1.38080717E-05, ]
pressure_GPa: -2.7645E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.4530E-02, -4.8915E-02, 1.7726E-01, H]
- [ -3.5979E-02, 1.7624E-01, -4.8570E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.3861E-01, -2.4981E-02, -1.8565E-01, H]
- [ 4.2464E-01, -1.5726E-01, 1.1942E-01, H]
- [ 4.3242E-01, 1.7446E-01, 8.2346E-02, H]
- [ 1.8946E-01, 7.9435E-03, -1.0603E-02, H]
cartesian_forces: # hartree/bohr
- [ 3.62931645E-02, -3.86455418E-03, -7.14219815E-03, ]
- [ 3.34568301E-03, 2.58738815E-03, 1.06896888E-03, ]
- [ 2.50945665E-03, 6.12803577E-04, 2.53734193E-03, ]
- [ -3.54474566E-02, 1.38181657E-03, 2.04212327E-03, ]
- [ -4.23271284E-03, -2.02627988E-04, -4.05062007E-03, ]
- [ -3.71799256E-03, -1.59781677E-03, 1.26826857E-03, ]
- [ -4.53832765E-03, 1.07940820E-03, 1.66245259E-04, ]
- [ 5.78818549E-03, 3.58243435E-06, 4.10987030E-03, ]
force_length_stats: {min: 3.62091218E-03, max: 3.71905844E-02, mean: 1.28221007E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.30043210
2 0.79977 0.33062167
3 0.79977 0.33662485
4 1.11029 2.24297170
5 0.79977 0.34820318
6 0.79977 0.34018057
7 0.79977 0.34730001
8 0.79977 0.12275131
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.182525181810162
Compensation charge over fine fft grid = 1.182544978705755
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.09460 1.74307 -0.00304 -0.00305 0.00193 -0.00458 -0.00460 0.00289
1.74307 2.77516 -0.00463 -0.00465 0.00293 -0.00699 -0.00701 0.00439
-0.00304 -0.00463 -0.44419 0.00379 0.00172 -0.49544 0.00508 0.00230
-0.00305 -0.00465 0.00379 -0.44425 0.00168 0.00508 -0.49552 0.00225
0.00193 0.00293 0.00172 0.00168 -0.44229 0.00230 0.00225 -0.49289
-0.00458 -0.00699 -0.49544 0.00508 0.00230 -0.50904 0.00677 0.00307
-0.00460 -0.00701 0.00508 -0.49552 0.00225 0.00677 -0.50915 0.00300
0.00289 0.00439 0.00230 0.00225 -0.49289 0.00307 0.00300 -0.50563
Atom # 8
-0.04690
Augmentation waves occupancies Rhoij:
Atom # 1
2.26978 -0.17482 0.12867 0.13026 -0.15180 -0.08335 -0.08391 0.07920
-0.17482 0.02792 -0.08225 -0.08246 0.06418 0.00411 0.00416 -0.00822
0.12867 -0.08225 1.07809 -0.13736 -0.07837 -0.04461 0.09426 0.04474
0.13026 -0.08246 -0.13736 1.08134 -0.07338 0.09427 -0.04629 0.04297
-0.15180 0.06418 -0.07837 -0.07338 0.84506 0.04439 0.04270 0.04125
-0.08335 0.00411 -0.04461 0.09427 0.04439 0.01510 -0.00094 0.00236
-0.08391 0.00416 0.09426 -0.04629 0.04270 -0.00094 0.01511 0.00236
0.07920 -0.00822 0.04474 0.04297 0.04125 0.00236 0.00236 0.01121
Atom # 8
0.65214
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.680E-16; max= 18.597E-15
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
-0.034529827719 -0.048914638578 0.177261305844
-0.035979391935 0.176235582116 -0.048570124320
0.397837080608 0.000000000000 0.000000000000
0.438605773644 -0.024980756974 -0.185654731824
0.424644533734 -0.157258602039 0.119422286359
0.432416535323 0.174460232808 0.082345646736
0.189460755061 0.007943497286 -0.010603159650
rms dE/dt= 2.0183E-01; max dE/dt= 6.7318E-01; dE/dt below (all hartree)
1 -0.689890884920 0.036518571239 0.067518943246
2 -0.063888735820 -0.024452283790 -0.010076585177
3 -0.048000435109 -0.005792459542 -0.023952710495
4 0.673180917445 -0.013059632358 -0.019272894102
5 0.080100785161 0.001913368745 0.038303530405
6 0.070321099914 0.015097902780 -0.011959967218
7 0.085907466549 -0.010201873235 -0.001545846921
8 -0.110296282995 -0.000035319743 -0.038813103550
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 -0.34717555906765 -0.24460863747178 0.88643497651793
3 -0.36175000962981 0.88130561461411 -0.24288581654287
4 4.00000000000000 0.00000000000000 0.00000000000000
5 4.40990340039722 -0.12492188645678 -0.92840818847166
6 4.26953197108423 -0.78640696310615 0.59719796771423
7 4.34767452709864 0.87242758161864 0.41178790308162
8 1.90490795650581 0.03972324245678 -0.05302348152306
cartesian forces (hartree/bohr) at end:
1 0.03629316453676 -0.00386455417747 -0.00714219814519
2 0.00334568300515 0.00258738815361 0.00106896888362
3 0.00250945665196 0.00061280357717 0.00253734193313
4 -0.03544745664037 0.00138181657355 0.00204212326728
5 -0.00423271283597 -0.00020262798758 -0.00405062006685
6 -0.00371799255978 -0.00159781677443 0.00126826857057
7 -0.00453832764582 0.00107940820080 0.00016624525868
8 0.00578818548805 0.00000358243435 0.00410987029875
frms,max,avg= 2.9502789E-03 5.7881855E-03 1.688E-05 1.551E-07 -2.664E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 1.86626940025523 -0.19872334912385 -0.36726656435312
2 0.17204192291222 0.13304883713785 0.05496858548423
3 0.12904143853542 0.03151162426967 0.13047535722554
4 -1.82278135536470 0.07105585916517 0.10501019169654
5 -0.21765482692559 -0.01041954918181 -0.20829124104502
6 -0.19118684835704 -0.08216303514442 0.06521698658043
7 -0.23337017099041 0.05550539671162 0.00854867419731
8 0.29764043993487 0.00018421616577 0.21133801021410
frms,max,avg= 1.5170943E-01 2.9764044E-01 8.681E-04 7.976E-06 -1.370E-04 e/A
length scales= 19.000000000000 9.450000000000 9.450000000000 bohr
= 10.054366963210 5.000724621175 5.000724621175 angstroms
Fermi (or HOMO) energy (hartree) = -0.27505 Average Vxc (hartree)= -0.11289
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.92422 -0.79331 -0.48271 -0.43517 -0.43470 -0.36614 -0.30062 -0.27505
-0.14251 -0.01909
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, timimage: 1, image: 6, }
comment : Components of total free energy in Hartree
kinetic : 1.47833019231265E+01
hartree : 2.15630034421565E+01
xc : -7.58311857504509E+00
Ewald energy : -2.19806208801934E+00
psp_core : 6.46659751152509E-02
local_psp : -6.30739600978659E+01
spherical_terms : 7.05166258483910E+00
total_energy : -2.93925068356930E+01
total_energy_eV : -7.99810786113717E+02
monopole_correction : 9.49609608068055E-02
monopole_correction_eV: 2.58401915622840E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.02381869989484E+00
Ewald energy : -2.19806208801934E+00
psp_core : 6.46659751152509E-02
xc_dc : -1.92176551497710E+01
spherical_terms : -1.76369637581058E-02
total_energy_dc : -2.93925069263280E+01
total_energy_dc_eV : -7.99810788580020E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.52369801E-04 sigma(3 2)= -2.86340350E-06
sigma(2 2)= 1.57174881E-05 sigma(3 1)= -3.31224858E-06
sigma(3 3)= 1.38080717E-05 sigma(2 1)= -1.67149409E-06
-Cartesian components of stress tensor (GPa) [Pressure= -2.7645E+00 GPa]
- sigma(1 1)= 7.42497464E+00 sigma(3 2)= -8.42442252E-02
- sigma(2 2)= 4.62424386E-01 sigma(3 1)= -9.74497013E-02
- sigma(3 3)= 4.06247428E-01 sigma(2 1)= -4.91770456E-02
--------------------------------------------------------------------------------
STRING METHOD - CELL # 7/ 12
--------------------------------------------------------------------------------
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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 7307.000 7307.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 7, }
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 -29.523397945103 -2.952E+01 2.122E-04 4.319E+01 5.039E-02 5.039E-02
ETOT 2 -29.430598686198 9.280E-02 5.949E-06 2.073E+01 8.174E-02 3.494E-02
ETOT 3 -29.399231645782 3.137E-02 8.791E-08 1.031E+00 2.899E-02 3.368E-02
ETOT 4 -29.397412109524 1.820E-03 2.846E-07 1.373E-01 4.174E-03 3.211E-02
ETOT 5 -29.397410307669 1.802E-06 1.683E-07 2.178E-02 2.103E-03 3.122E-02
ETOT 6 -29.397459033056 -4.873E-05 1.186E-07 7.132E-03 9.159E-04 3.031E-02
ETOT 7 -29.397437665135 2.137E-05 1.987E-08 4.774E-03 9.773E-04 2.933E-02
ETOT 8 -29.397417782686 1.988E-05 2.168E-09 2.646E-03 4.898E-04 2.884E-02
ETOT 9 -29.397471463824 -5.368E-05 8.984E-09 1.086E-03 1.086E-03 2.775E-02
ETOT 10 -29.397555706326 -8.424E-05 2.414E-08 4.137E-04 7.300E-04 2.702E-02
ETOT 11 -29.397670024969 -1.143E-04 1.681E-07 5.920E-05 8.283E-04 2.619E-02
ETOT 12 -29.397699288380 -2.926E-05 7.882E-08 1.507E-05 1.882E-04 2.601E-02
ETOT 13 -29.397710802901 -1.151E-05 3.047E-08 3.822E-06 9.875E-05 2.591E-02
ETOT 14 -29.397714664827 -3.862E-06 1.590E-08 9.321E-07 4.631E-05 2.586E-02
ETOT 15 -29.397715600785 -9.360E-07 3.927E-09 5.095E-07 2.177E-05 2.584E-02
ETOT 16 -29.397716006428 -4.056E-07 6.676E-10 3.428E-07 4.949E-06 2.584E-02
ETOT 17 -29.397716598462 -5.920E-07 1.633E-09 2.030E-07 6.418E-06 2.584E-02
ETOT 18 -29.397717109527 -5.111E-07 3.138E-09 9.294E-08 5.860E-06 2.584E-02
ETOT 19 -29.397717464858 -3.553E-07 6.280E-09 2.489E-08 5.964E-06 2.585E-02
ETOT 20 -29.397717544784 -7.993E-08 1.656E-09 2.791E-09 3.492E-06 2.584E-02
ETOT 21 -29.397717548073 -3.289E-09 7.281E-11 7.122E-10 1.359E-06 2.585E-02
ETOT 22 -29.397717549147 -1.074E-09 1.297E-11 9.378E-11 3.229E-07 2.585E-02
ETOT 23 -29.397717549315 -1.677E-10 2.504E-12 7.969E-12 3.004E-07 2.585E-02
At SCF step 23, forces are converged :
for the second time, max diff in force= 3.004E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.55148258E-04 sigma(3 2)= -2.86799009E-06
sigma(2 2)= 1.44189292E-05 sigma(3 1)= -1.35956263E-06
sigma(3 3)= 1.25403216E-05 sigma(2 1)= -2.14361801E-06
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 7, }
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: -1.677E-10, res2: 7.969E-12, residm: 2.504E-12, diffor: 3.004E-07, }
etotal : -2.93977175E+01
entropy : 0.00000000E+00
fermie : -2.59868339E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.55148258E-04, -2.14361801E-06, -1.35956263E-06, ]
- [ -2.14361801E-06, 1.44189292E-05, -2.86799009E-06, ]
- [ -1.35956263E-06, -2.86799009E-06, 1.25403216E-05, ]
pressure_GPa: -2.7666E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.3950E-02, -4.7279E-02, 1.7788E-01, H]
- [ -3.5522E-02, 1.7678E-01, -4.6884E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.3987E-01, -2.5983E-02, -1.8461E-01, H]
- [ 4.2366E-01, -1.5724E-01, 1.2064E-01, H]
- [ 4.3254E-01, 1.7440E-01, 8.2739E-02, H]
- [ 2.0690E-01, 8.6369E-03, -1.3338E-02, H]
cartesian_forces: # hartree/bohr
- [ 2.84022951E-02, -3.49022612E-03, -6.21183651E-03, ]
- [ 2.64379346E-03, 2.52930841E-03, 8.23235222E-04, ]
- [ 1.98529031E-03, 4.28868274E-04, 2.48044231E-03, ]
- [ -4.57482158E-02, 1.54529149E-03, 1.74075045E-03, ]
- [ -4.59315387E-03, -2.15687108E-04, -4.25968665E-03, ]
- [ -3.77090938E-03, -1.55003439E-03, 1.21079105E-03, ]
- [ -4.76480675E-03, 1.17169897E-03, 1.44322050E-04, ]
- [ 2.58457070E-02, -4.19219538E-04, 4.07198209E-03, ]
force_length_stats: {min: 3.20591635E-03, max: 4.58073945E-02, mean: 1.54554823E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.30313720
2 0.79977 0.33654462
3 0.79977 0.33203618
4 1.11029 2.24069777
5 0.79977 0.34117891
6 0.79977 0.34319471
7 0.79977 0.34447673
8 0.79977 0.12554655
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.182654486512409
Compensation charge over fine fft grid = 1.182674948989195
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.09246 1.73956 -0.00307 -0.00309 0.00211 -0.00462 -0.00465 0.00316
1.73956 2.76940 -0.00467 -0.00470 0.00320 -0.00704 -0.00708 0.00480
-0.00307 -0.00467 -0.43717 0.00370 0.00174 -0.48588 0.00495 0.00233
-0.00309 -0.00470 0.00370 -0.43723 0.00168 0.00495 -0.48596 0.00225
0.00211 0.00320 0.00174 0.00168 -0.43468 0.00233 0.00225 -0.48254
-0.00462 -0.00704 -0.48588 0.00495 0.00233 -0.49605 0.00660 0.00311
-0.00465 -0.00708 0.00495 -0.48596 0.00225 0.00660 -0.49617 0.00300
0.00316 0.00480 0.00233 0.00225 -0.48254 0.00311 0.00300 -0.49160
Atom # 8
-0.04690
Augmentation waves occupancies Rhoij:
Atom # 1
2.27399 -0.17597 0.13085 0.13266 -0.15099 -0.08465 -0.08541 0.08134
-0.17597 0.02843 -0.08396 -0.08440 0.06883 0.00490 0.00498 -0.00857
0.13085 -0.08396 1.08343 -0.13401 -0.07989 -0.04992 0.09235 0.04569
0.13266 -0.08440 -0.13401 1.08691 -0.07432 0.09236 -0.05174 0.04339
-0.15099 0.06883 -0.07989 -0.07432 0.84554 0.04539 0.04315 0.04788
-0.08465 0.00490 -0.04992 0.09236 0.04539 0.01518 -0.00164 0.00223
-0.08541 0.00498 0.09235 -0.05174 0.04315 -0.00164 0.01518 0.00226
0.08134 -0.00857 0.04569 0.04339 0.04788 0.00223 0.00226 0.01149
Atom # 8
0.66694
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 25.056E-14; max= 25.037E-13
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
-0.033949547898 -0.047278676822 0.177875304805
-0.035521968520 0.176783102284 -0.046884321380
0.397837080608 0.000000000000 0.000000000000
0.439869298967 -0.025982551269 -0.184605687722
0.423656333776 -0.157242564532 0.120637902548
0.432535582706 0.174402999988 0.082739313178
0.206901208448 0.008636875920 -0.013337554938
rms dE/dt= 2.3475E-01; max dE/dt= 8.6888E-01; dE/dt below (all hartree)
1 -0.539982432772 0.033002928573 0.058731421342
2 -0.050570902426 -0.023881672706 -0.007750006569
3 -0.038059342442 -0.004032513428 -0.023410613513
4 0.868877273747 -0.014582712853 -0.016420525437
5 0.086931096959 0.002058534934 0.040283605155
6 0.071308451575 0.014668116729 -0.011412409177
7 0.090192501632 -0.011052263527 -0.001334277085
8 -0.491407259203 0.003981916395 -0.038450664448
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 -0.34134121280005 -0.23642764324274 0.88950541623506
3 -0.35715090675644 0.88404361219753 -0.23445558027162
4 4.00000000000000 0.00000000000000 0.00000000000000
5 4.42260734766443 -0.12993158385350 -0.92316220779928
6 4.25959624606812 -0.78632676395318 0.60327692951787
7 4.34887147317569 0.87214137604876 0.41375652054849
8 2.08026067486845 0.04319063806259 -0.06669743936462
cartesian forces (hartree/bohr) at end:
1 0.02840229506081 -0.00349022611732 -0.00621183651416
2 0.00264379346367 0.00252930840961 0.00082323522248
3 0.00198529030661 0.00042886827433 0.00248044230651
4 -0.04574821580861 0.00154529149392 0.00174075044659
5 -0.00459315387236 -0.00021568710791 -0.00425968665311
6 -0.00377090937849 -0.00155003438773 0.00121079105406
7 -0.00476480674990 0.00117169897266 0.00014432204961
8 0.02584570697826 -0.00041921953757 0.00407198208802
frms,max,avg= 6.6272753E-03 2.5845707E-02 1.783E-05 -2.147E-06 -3.129E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 1.46050461142139 -0.17947462796014 -0.31942544977105
2 0.13594931455588 0.13006225687180 0.04233245363268
3 0.10208772360165 0.02205329150362 0.12754946102980
4 -2.35246764424187 0.07946207685094 0.08951297946658
5 -0.23618944867625 -0.01109107609245 -0.21904187625527
6 -0.19390794035268 -0.07970596623614 0.06226137409426
7 -0.24501619379210 0.06025117861460 0.00742133755520
8 1.32903957748399 -0.02155713355223 0.20938972024780
frms,max,avg= 3.4078817E-01 1.3290396E+00 9.170E-04 -1.104E-04 -1.609E-04 e/A
length scales= 19.000000000000 9.450000000000 9.450000000000 bohr
= 10.054366963210 5.000724621175 5.000724621175 angstroms
Fermi (or HOMO) energy (hartree) = -0.25987 Average Vxc (hartree)= -0.11258
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.90209 -0.81292 -0.46086 -0.45356 -0.45310 -0.34696 -0.31354 -0.25987
-0.13947 -0.02729
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, timimage: 1, image: 7, }
comment : Components of total free energy in Hartree
kinetic : 1.47882931852948E+01
hartree : 2.15783162940146E+01
xc : -7.58712705148844E+00
Ewald energy : -2.20732781423458E+00
psp_core : 6.46659751152509E-02
local_psp : -6.30843804105171E+01
spherical_terms : 7.04984214090047E+00
total_energy : -2.93977176809150E+01
total_energy_eV : -7.99952580423287E+02
monopole_correction : 9.49609608068055E-02
monopole_correction_eV: 2.58401915622840E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 7, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.00580527399321E+00
Ewald energy : -2.20732781423458E+00
psp_core : 6.46659751152509E-02
xc_dc : -1.92317115154893E+01
spherical_terms : -1.75389207127621E-02
total_energy_dc : -2.93977175493146E+01
total_energy_dc_eV : -7.99952576842258E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.55148258E-04 sigma(3 2)= -2.86799009E-06
sigma(2 2)= 1.44189292E-05 sigma(3 1)= -1.35956263E-06
sigma(3 3)= 1.25403216E-05 sigma(2 1)= -2.14361801E-06
-Cartesian components of stress tensor (GPa) [Pressure= -2.7666E+00 GPa]
- sigma(1 1)= 7.50671964E+00 sigma(3 2)= -8.43791673E-02
- sigma(2 2)= 4.24219471E-01 sigma(3 1)= -3.99997068E-02
- sigma(3 3)= 3.68948938E-01 sigma(2 1)= -6.30674086E-02
--------------------------------------------------------------------------------
STRING METHOD - CELL # 8/ 12
--------------------------------------------------------------------------------
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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 7307.000 7307.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 8, }
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 -29.534618330766 -2.953E+01 2.444E-04 4.183E+01 4.698E-02 4.698E-02
ETOT 2 -29.440960104124 9.366E-02 5.138E-06 1.855E+01 7.268E-02 5.673E-02
ETOT 3 -29.413443820352 2.752E-02 7.570E-08 1.055E+00 2.521E-02 5.869E-02
ETOT 4 -29.410289347253 3.154E-03 2.368E-07 1.352E-01 4.638E-03 5.445E-02
ETOT 5 -29.409992415466 2.969E-04 5.541E-08 3.377E-02 2.056E-03 5.441E-02
ETOT 6 -29.409645057482 3.474E-04 3.755E-08 1.878E-02 1.829E-03 5.258E-02
ETOT 7 -29.409359492271 2.856E-04 5.655E-09 1.031E-02 9.771E-04 5.161E-02
ETOT 8 -29.409136386238 2.231E-04 9.896E-09 5.220E-03 1.786E-03 4.982E-02
ETOT 9 -29.409160349159 -2.396E-05 1.195E-08 1.965E-03 1.604E-03 4.822E-02
ETOT 10 -29.409290322282 -1.300E-04 1.970E-08 5.364E-04 1.468E-03 4.675E-02
ETOT 11 -29.409447495685 -1.572E-04 6.386E-08 4.714E-05 1.051E-03 4.570E-02
ETOT 12 -29.409461109928 -1.361E-05 2.602E-08 2.919E-05 1.053E-04 4.580E-02
ETOT 13 -29.409479831222 -1.872E-05 7.615E-09 7.689E-06 1.763E-04 4.563E-02
ETOT 14 -29.409488028865 -8.198E-06 1.782E-08 1.028E-06 1.428E-04 4.548E-02
ETOT 15 -29.409488918717 -8.899E-07 1.365E-09 4.090E-07 7.021E-06 4.549E-02
ETOT 16 -29.409489411410 -4.927E-07 7.020E-10 2.439E-07 4.978E-06 4.549E-02
ETOT 17 -29.409489682082 -2.707E-07 3.341E-10 1.647E-07 7.909E-06 4.550E-02
ETOT 18 -29.409489978401 -2.963E-07 4.426E-10 1.032E-07 3.237E-06 4.550E-02
ETOT 19 -29.409490235398 -2.570E-07 6.889E-10 5.233E-08 3.635E-06 4.550E-02
ETOT 20 -29.409490451720 -2.163E-07 1.803E-09 1.159E-08 4.204E-06 4.550E-02
ETOT 21 -29.409490478057 -2.634E-08 1.522E-10 3.889E-09 1.461E-06 4.550E-02
ETOT 22 -29.409490487191 -9.134E-09 6.029E-11 5.397E-10 1.082E-06 4.550E-02
ETOT 23 -29.409490488156 -9.651E-10 1.180E-11 2.276E-11 4.096E-07 4.550E-02
ETOT 24 -29.409490488183 -2.719E-11 4.745E-13 3.358E-12 1.923E-07 4.550E-02
At SCF step 24, forces are converged :
for the second time, max diff in force= 1.923E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.56558055E-04 sigma(3 2)= -2.78630366E-06
sigma(2 2)= 1.27526780E-05 sigma(3 1)= 1.12269412E-06
sigma(3 3)= 1.10896100E-05 sigma(2 1)= -2.67540813E-06
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 8, }
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: -2.719E-11, res2: 3.358E-12, residm: 4.745E-13, diffor: 1.923E-07, }
etotal : -2.94094905E+01
entropy : 0.00000000E+00
fermie : -2.38389520E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.56558055E-04, -2.67540813E-06, 1.12269412E-06, ]
- [ -2.67540813E-06, 1.27526780E-05, -2.78630366E-06, ]
- [ 1.12269412E-06, -2.78630366E-06, 1.10896100E-05, ]
pressure_GPa: -2.7499E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.3369E-02, -4.5643E-02, 1.7849E-01, H]
- [ -3.5065E-02, 1.7733E-01, -4.5199E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.4113E-01, -2.6984E-02, -1.8356E-01, H]
- [ 4.2267E-01, -1.5723E-01, 1.2185E-01, H]
- [ 4.3265E-01, 1.7435E-01, 8.3133E-02, H]
- [ 2.2434E-01, 9.3303E-03, -1.6072E-02, H]
cartesian_forces: # hartree/bohr
- [ 2.21409276E-02, -2.77969338E-03, -4.94851018E-03, ]
- [ 1.87919529E-03, 2.29726194E-03, 4.47435464E-04, ]
- [ 1.39412161E-03, 1.28470327E-04, 2.25497691E-03, ]
- [ -5.81591656E-02, 1.80278078E-03, 9.39478622E-04, ]
- [ -4.65814904E-03, -2.13453583E-04, -4.18555534E-03, ]
- [ -3.46779830E-03, -1.39241347E-03, 1.08178783E-03, ]
- [ -4.62723661E-03, 1.17872949E-03, 1.15197361E-04, ]
- [ 4.54981051E-02, -1.02168211E-03, 4.29518933E-03, ]
force_length_stats: {min: 2.65424199E-03, max: 5.81946835E-02, mean: 1.84189768E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.30657400
2 0.79977 0.34266861
3 0.79977 0.33626506
4 1.11029 2.24000332
5 0.79977 0.33881269
6 0.79977 0.34316420
7 0.79977 0.34267852
8 0.79977 0.13400066
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.184236604567302
Compensation charge over fine fft grid = 1.184256574815114
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.09038 1.73613 -0.00308 -0.00311 0.00224 -0.00464 -0.00468 0.00336
1.73613 2.76377 -0.00469 -0.00473 0.00340 -0.00708 -0.00713 0.00511
-0.00308 -0.00469 -0.43035 0.00360 0.00179 -0.47659 0.00482 0.00240
-0.00311 -0.00473 0.00360 -0.43042 0.00171 0.00482 -0.47668 0.00229
0.00224 0.00340 0.00179 0.00171 -0.42727 0.00240 0.00229 -0.47247
-0.00464 -0.00708 -0.47659 0.00482 0.00240 -0.48344 0.00644 0.00321
-0.00468 -0.00713 0.00482 -0.47668 0.00229 0.00644 -0.48357 0.00306
0.00336 0.00511 0.00240 0.00229 -0.47247 0.00321 0.00306 -0.47794
Atom # 8
-0.04694
Augmentation waves occupancies Rhoij:
Atom # 1
2.27933 -0.17810 0.13329 0.13523 -0.14782 -0.08598 -0.08689 0.08205
-0.17810 0.02910 -0.08551 -0.08614 0.07190 0.00573 0.00583 -0.00879
0.13329 -0.08551 1.08931 -0.13039 -0.08023 -0.05534 0.09037 0.04678
0.13523 -0.08614 -0.13039 1.09295 -0.07428 0.09037 -0.05731 0.04400
-0.14782 0.07190 -0.08023 -0.07428 0.85346 0.04654 0.04380 0.05205
-0.08598 0.00573 -0.05534 0.09037 0.04654 0.01532 -0.00230 0.00203
-0.08689 0.00583 0.09037 -0.05731 0.04380 -0.00230 0.01532 0.00209
0.08205 -0.00879 0.04678 0.04400 0.05205 0.00203 0.00209 0.01170
Atom # 8
0.70845
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 47.519E-15; max= 47.452E-14
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
-0.033369268076 -0.045642715067 0.178489303765
-0.035064545105 0.177330622451 -0.045198518439
0.397837080608 0.000000000000 0.000000000000
0.441132824290 -0.026984345564 -0.183556643619
0.422668133817 -0.157226527026 0.121853518736
0.432654630090 0.174345767169 0.083132979620
0.224341661836 0.009330254554 -0.016071950226
rms dE/dt= 3.0105E-01; max dE/dt= 1.1047E+00; dE/dt below (all hartree)
1 -0.420988469827 0.026315257858 0.046792632889
2 -0.036015556216 -0.021661969966 -0.004199053439
3 -0.026799156254 -0.001166889204 -0.021280320079
4 1.104713300702 -0.016989123034 -0.008848861281
5 0.088193986032 0.002064291747 0.039582709658
6 0.065577321951 0.013205462659 -0.010193683329
7 0.087606649871 -0.011091838341 -0.001059403358
8 -0.864774842230 0.009702051349 -0.040560327469
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 -0.33550686653244 -0.22824664901370 0.89257585595219
3 -0.35255180388306 0.88678160978094 -0.22602534400037
4 4.00000000000000 0.00000000000000 0.00000000000000
5 4.43531129493164 -0.13494128125021 -0.91791622712690
6 4.24966052105200 -0.78624656480021 0.60935589132151
7 4.35006841925275 0.87185517047889 0.41572513801536
8 2.25561339323108 0.04665803366841 -0.08037139720617
cartesian forces (hartree/bohr) at end:
1 0.02214092758318 -0.00277969338353 -0.00494851017885
2 0.00187919528786 0.00229726194178 0.00044743546431
3 0.00139412160565 0.00012847032673 0.00225497690776
4 -0.05815916560252 0.00180278078492 0.00093947862221
5 -0.00465814904094 -0.00021345358348 -0.00418555533957
6 -0.00346779829986 -0.00139241346831 0.00108178783364
7 -0.00462723661144 0.00117872949464 0.00011519736056
8 0.04549810507808 -0.00102168211274 0.00429518932994
frms,max,avg= 1.1012204E-02 4.5498105E-02 1.636E-05 -4.990E-06 -3.091E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 1.13853217731686 -0.14293756882304 -0.25446260312398
2 0.09663209884266 0.11812994873934 0.02300805472023
3 0.07168860930362 0.00660620925922 0.11595556504768
4 -2.99066428882009 0.09270270744371 0.04830992907889
5 -0.23953163434224 -0.01097622365808 -0.21522989116583
6 -0.17832134331320 -0.07160077335700 0.05562776234218
7 -0.23794205343887 0.06061270255969 0.00592368595428
8 2.33960643445126 -0.05253700216384 0.22086749714655
frms,max,avg= 5.6627026E-01 2.3396064E+00 8.413E-04 -2.566E-04 -1.590E-04 e/A
length scales= 19.000000000000 9.450000000000 9.450000000000 bohr
= 10.054366963210 5.000724621175 5.000724621175 angstroms
Fermi (or HOMO) energy (hartree) = -0.23839 Average Vxc (hartree)= -0.11218
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.88089 -0.83310 -0.47218 -0.47173 -0.43972 -0.36413 -0.30382 -0.23839
-0.12922 -0.03525
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, timimage: 1, image: 8, }
comment : Components of total free energy in Hartree
kinetic : 1.48050911580314E+01
hartree : 2.16337656866137E+01
xc : -7.59821757443855E+00
Ewald energy : -2.16518460165745E+00
psp_core : 6.46659751152509E-02
local_psp : -6.31976370120510E+01
spherical_terms : 7.04802596158670E+00
total_energy : -2.94094904068000E+01
total_energy_eV : -8.00272932586421E+02
monopole_correction : 9.49609608068055E-02
monopole_correction_eV: 2.58401915622840E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 8, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.00793154732720E+00
Ewald energy : -2.16518460165745E+00
psp_core : 6.46659751152509E-02
xc_dc : -1.92836762264168E+01
spherical_terms : -1.73640878967714E-02
total_energy_dc : -2.94094904881830E+01
total_energy_dc_eV : -8.00272934800965E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.56558055E-04 sigma(3 2)= -2.78630366E-06
sigma(2 2)= 1.27526780E-05 sigma(3 1)= 1.12269412E-06
sigma(3 3)= 1.10896100E-05 sigma(2 1)= -2.67540813E-06
-Cartesian components of stress tensor (GPa) [Pressure= -2.7499E+00 GPa]
- sigma(1 1)= 7.54819732E+00 sigma(3 2)= -8.19758701E-02
- sigma(2 2)= 3.75196677E-01 sigma(3 1)= 3.30307959E-02
- sigma(3 3)= 3.26267534E-01 sigma(2 1)= -7.87132115E-02
--------------------------------------------------------------------------------
STRING METHOD - CELL # 9/ 12
--------------------------------------------------------------------------------
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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 7307.000 7307.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 9, }
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 -29.553432548842 -2.955E+01 3.241E-04 4.028E+01 6.936E-02 6.936E-02
ETOT 2 -29.458421950870 9.501E-02 6.745E-07 1.619E+01 6.251E-02 7.568E-02
ETOT 3 -29.434950613755 2.347E-02 1.624E-07 1.079E+00 2.380E-02 7.931E-02
ETOT 4 -29.430155639752 4.795E-03 2.339E-07 1.463E-01 5.034E-03 7.525E-02
ETOT 5 -29.429522287735 6.334E-04 8.340E-09 5.482E-02 1.610E-03 7.484E-02
ETOT 6 -29.428477792725 1.044E-03 8.787E-09 2.538E-02 2.054E-03 7.279E-02
ETOT 7 -29.427761878125 7.159E-04 3.889E-09 1.584E-02 1.740E-03 7.105E-02
ETOT 8 -29.427282907789 4.790E-04 5.883E-09 8.409E-03 2.016E-03 6.903E-02
ETOT 9 -29.427153811134 1.291E-04 6.915E-09 2.894E-03 2.309E-03 6.672E-02
ETOT 10 -29.427303495176 -1.497E-04 1.565E-08 5.694E-04 2.005E-03 6.472E-02
ETOT 11 -29.427477537046 -1.740E-04 3.547E-08 5.342E-05 1.141E-03 6.358E-02
ETOT 12 -29.427470831282 6.706E-06 2.008E-08 5.273E-05 3.526E-04 6.393E-02
ETOT 13 -29.427499880188 -2.905E-05 2.694E-09 1.272E-05 2.626E-04 6.367E-02
ETOT 14 -29.427511644795 -1.176E-05 3.434E-09 2.404E-06 1.312E-04 6.354E-02
ETOT 15 -29.427515122573 -3.478E-06 2.801E-09 3.337E-07 5.964E-05 6.348E-02
ETOT 16 -29.427515681626 -5.591E-07 2.526E-10 1.281E-07 6.773E-06 6.347E-02
ETOT 17 -29.427515901914 -2.203E-07 5.211E-11 6.567E-08 1.203E-05 6.348E-02
ETOT 18 -29.427516066386 -1.645E-07 2.591E-10 3.739E-08 2.195E-06 6.348E-02
ETOT 19 -29.427516139072 -7.269E-08 9.064E-11 2.396E-08 1.654E-06 6.348E-02
ETOT 20 -29.427516190636 -5.156E-08 5.119E-11 1.333E-08 1.278E-06 6.348E-02
ETOT 21 -29.427516222614 -3.198E-08 7.112E-11 7.058E-09 9.915E-07 6.348E-02
ETOT 22 -29.427516247263 -2.465E-08 1.038E-10 1.084E-09 1.686E-06 6.348E-02
ETOT 23 -29.427516250142 -2.879E-09 1.297E-11 2.000E-10 6.227E-07 6.348E-02
ETOT 24 -29.427516250466 -3.237E-10 1.518E-12 1.447E-11 5.958E-07 6.348E-02
ETOT 25 -29.427516250476 -1.024E-11 3.006E-14 9.105E-12 6.013E-08 6.348E-02
ETOT 26 -29.427516250489 -1.335E-11 5.681E-15 8.804E-13 1.122E-07 6.348E-02
At SCF step 26, forces are converged :
for the second time, max diff in force= 1.122E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.54047263E-04 sigma(3 2)= -2.60549215E-06
sigma(2 2)= 1.06628313E-05 sigma(3 1)= 3.95187893E-06
sigma(3 3)= 9.45270157E-06 sigma(2 1)= -3.27584465E-06
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 9, }
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: -1.335E-11, res2: 8.804E-13, residm: 5.681E-15, diffor: 1.122E-07, }
etotal : -2.94275163E+01
entropy : 0.00000000E+00
fermie : -2.16613441E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.54047263E-04, -3.27584465E-06, 3.95187893E-06, ]
- [ -3.27584465E-06, 1.06628313E-05, -2.60549215E-06, ]
- [ 3.95187893E-06, -2.60549215E-06, 9.45270157E-06, ]
pressure_GPa: -2.6887E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.2789E-02, -4.4007E-02, 1.7910E-01, H]
- [ -3.4607E-02, 1.7788E-01, -4.3513E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.4240E-01, -2.7986E-02, -1.8251E-01, H]
- [ 4.2168E-01, -1.5721E-01, 1.2307E-01, H]
- [ 4.3277E-01, 1.7429E-01, 8.3527E-02, H]
- [ 2.4178E-01, 1.0024E-02, -1.8806E-02, H]
cartesian_forces: # hartree/bohr
- [ 1.72224013E-02, -1.84936188E-03, -3.49334379E-03, ]
- [ 1.15032625E-03, 1.92379826E-03, -5.23175495E-06, ]
- [ 8.32365990E-04, -2.40583136E-04, 1.90144539E-03, ]
- [ -7.14472767E-02, 2.21359528E-03, -5.32689051E-04, ]
- [ -4.34777940E-03, -1.92957086E-04, -3.81844374E-03, ]
- [ -2.82006369E-03, -1.16844410E-03, 9.27697839E-04, ]
- [ -4.06943756E-03, 1.10440353E-03, 9.57950406E-05, ]
- [ 6.34794638E-02, -1.79045088E-03, 4.92477007E-03, ]
force_length_stats: {min: 2.08954731E-03, max: 7.14835443E-02, mean: 2.12972470E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.31030457
2 0.79977 0.34209221
3 0.79977 0.33986697
4 1.11029 2.24227241
5 0.79977 0.33745443
6 0.79977 0.34260390
7 0.79977 0.33739946
8 0.79977 0.14971830
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.187620933598970
Compensation charge over fine fft grid = 1.187639672481676
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.08833 1.73278 -0.00309 -0.00312 0.00234 -0.00465 -0.00469 0.00351
1.73278 2.75826 -0.00470 -0.00474 0.00355 -0.00709 -0.00715 0.00534
-0.00309 -0.00470 -0.42369 0.00351 0.00187 -0.46753 0.00470 0.00251
-0.00312 -0.00474 0.00351 -0.42377 0.00177 0.00470 -0.46763 0.00237
0.00234 0.00355 0.00187 0.00177 -0.42004 0.00251 0.00237 -0.46263
-0.00465 -0.00709 -0.46753 0.00470 0.00251 -0.47113 0.00628 0.00335
-0.00469 -0.00715 0.00470 -0.46763 0.00237 0.00628 -0.47128 0.00316
0.00351 0.00534 0.00251 0.00237 -0.46263 0.00335 0.00316 -0.46460
Atom # 8
-0.04704
Augmentation waves occupancies Rhoij:
Atom # 1
2.28495 -0.18074 0.13589 0.13791 -0.14373 -0.08735 -0.08837 0.08188
-0.18074 0.02983 -0.08692 -0.08772 0.07401 0.00657 0.00669 -0.00895
0.13589 -0.08692 1.09546 -0.12645 -0.07941 -0.06074 0.08832 0.04796
0.13791 -0.08772 -0.12645 1.09920 -0.07324 0.08833 -0.06287 0.04472
-0.14373 0.07401 -0.07941 -0.07324 0.86583 0.04777 0.04456 0.05464
-0.08735 0.00657 -0.06074 0.08833 0.04777 0.01553 -0.00290 0.00178
-0.08837 0.00669 0.08832 -0.06287 0.04456 -0.00290 0.01552 0.00187
0.08188 -0.00895 0.04796 0.04472 0.05464 0.00178 0.00187 0.01184
Atom # 8
0.78891
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 59.905E-17; max= 56.813E-16
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
-0.032788988255 -0.044006753312 0.179103302725
-0.034607121690 0.177878142619 -0.043512715499
0.397837080608 0.000000000000 0.000000000000
0.442396349614 -0.027986139859 -0.182507599517
0.421679933859 -0.157210489520 0.123069134925
0.432773677473 0.174288534349 0.083526646061
0.241782115223 0.010023633187 -0.018806345514
rms dE/dt= 3.7791E-01; max dE/dt= 1.3573E+00; dE/dt below (all hartree)
1 -0.327439230775 0.017537136698 0.033053317309
2 -0.022069804992 -0.018119226582 0.000090658587
3 -0.016028559976 0.002334177602 -0.017927440421
4 1.357284650745 -0.020857808468 0.005075130038
5 0.082394202341 0.001884111424 0.036125511842
6 0.053367603868 0.011102463699 -0.008725526076
7 0.077105707558 -0.010375946419 -0.000864044631
8 -1.206323418126 0.016980427746 -0.046497858625
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 -0.32967252026483 -0.22006565478466 0.89564629566932
3 -0.34795270100969 0.88951960736435 -0.21759510772912
4 4.00000000000000 0.00000000000000 0.00000000000000
5 4.44801524219886 -0.13995097864693 -0.91267024645452
6 4.23972479603589 -0.78616636564723 0.61543485312516
7 4.35126536532980 0.87156896490902 0.41769375548222
8 2.43096611159372 0.05012542927423 -0.09404535504772
cartesian forces (hartree/bohr) at end:
1 0.01722240129504 -0.00184936187681 -0.00349334378899
2 0.00115032625379 0.00192379825865 -0.00000523175495
3 0.00083236598981 -0.00024058313649 0.00190144538876
4 -0.07144727667971 0.00221359528361 -0.00053268905129
5 -0.00434777939529 -0.00019295708583 -0.00381844373959
6 -0.00282006368620 -0.00116844409910 0.00092769783905
7 -0.00406943756463 0.00110440353249 0.00009579504060
8 0.06347946378717 -0.00179045087652 0.00492477006640
frms,max,avg= 1.5143720E-02 6.3479464E-02 1.124E-05 -6.420E-06 -4.362E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 0.88561140771530 -0.09509800329453 -0.17963494506964
2 0.05915214931432 0.09892567562532 -0.00026902763374
3 0.04280197652726 -0.01237128124740 0.09777624493737
4 -3.67396637633630 0.11382763655584 -0.02739197005715
5 -0.22357178681040 -0.00992225146091 -0.19635225527304
6 -0.14501349307771 -0.06008380630074 0.04770413690304
7 -0.20925887560499 0.05679070823747 0.00492597863147
8 3.26424499827252 -0.09206867811505 0.25324183756168
frms,max,avg= 7.7872133E-01 3.2642450E+00 5.781E-04 -3.301E-04 -2.243E-04 e/A
length scales= 19.000000000000 9.450000000000 9.450000000000 bohr
= 10.054366963210 5.000724621175 5.000724621175 angstroms
Fermi (or HOMO) energy (hartree) = -0.21661 Average Vxc (hartree)= -0.11170
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.86034 -0.85450 -0.49129 -0.49086 -0.41912 -0.39940 -0.28373 -0.21661
-0.11208 -0.04096
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, timimage: 1, image: 9, }
comment : Components of total free energy in Hartree
kinetic : 1.48371563210979E+01
hartree : 2.17307215874916E+01
xc : -7.61697844967003E+00
Ewald energy : -2.06862389859958E+00
psp_core : 6.46659751152509E-02
local_psp : -6.34211547997714E+01
spherical_terms : 7.04669718306755E+00
total_energy : -2.94275160812686E+01
total_energy_eV : -8.00763436133724E+02
monopole_correction : 9.49609608068055E-02
monopole_correction_eV: 2.58401915622840E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 9, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.03171240132005E+00
Ewald energy : -2.06862389859958E+00
psp_core : 6.46659751152509E-02
xc_dc : -1.93747284148399E+01
spherical_terms : -1.71175108450150E-02
total_energy_dc : -2.94275162504893E+01
total_energy_dc_eV : -8.00763440738452E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.54047263E-04 sigma(3 2)= -2.60549215E-06
sigma(2 2)= 1.06628313E-05 sigma(3 1)= 3.95187893E-06
sigma(3 3)= 9.45270157E-06 sigma(2 1)= -3.27584465E-06
-Cartesian components of stress tensor (GPa) [Pressure= -2.6887E+00 GPa]
- sigma(1 1)= 7.47432727E+00 sigma(3 2)= -7.66562128E-02
- sigma(2 2)= 3.13711276E-01 sigma(3 1)= 1.16268273E-01
- sigma(3 3)= 2.78108035E-01 sigma(2 1)= -9.63786607E-02
--------------------------------------------------------------------------------
STRING METHOD - CELL # 10/ 12
--------------------------------------------------------------------------------
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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 7307.000 7307.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 10, }
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 -29.578828618662 -2.958E+01 3.231E-04 3.909E+01 8.486E-02 8.486E-02
ETOT 2 -29.482354476779 9.647E-02 1.031E-06 1.440E+01 5.999E-02 8.424E-02
ETOT 3 -29.461820523859 2.053E-02 6.679E-06 1.094E+00 2.285E-02 8.926E-02
ETOT 4 -29.455568213209 6.252E-03 1.856E-06 1.659E-01 5.334E-03 8.668E-02
ETOT 5 -29.454557421511 1.011E-03 3.529E-08 7.194E-02 1.344E-03 8.597E-02
ETOT 6 -29.452604980843 1.952E-03 1.122E-07 3.202E-02 1.994E-03 8.398E-02
ETOT 7 -29.451418948619 1.186E-03 1.913E-08 2.093E-02 1.783E-03 8.220E-02
ETOT 8 -29.450650705255 7.682E-04 1.460E-08 1.187E-02 1.795E-03 8.040E-02
ETOT 9 -29.450205100188 4.456E-04 2.904E-08 4.056E-03 2.450E-03 7.795E-02
ETOT 10 -29.450275737015 -7.064E-05 1.851E-08 9.254E-04 1.984E-03 7.597E-02
ETOT 11 -29.450498164632 -2.224E-04 1.666E-08 6.057E-05 1.365E-03 7.460E-02
ETOT 12 -29.450482945204 1.522E-05 8.492E-09 6.627E-05 3.344E-04 7.494E-02
ETOT 13 -29.450523418100 -4.047E-05 2.087E-09 1.073E-05 3.164E-04 7.462E-02
ETOT 14 -29.450532098936 -8.681E-06 1.006E-09 2.494E-06 9.504E-05 7.453E-02
ETOT 15 -29.450536217715 -4.119E-06 1.780E-09 4.175E-07 3.010E-05 7.450E-02
ETOT 16 -29.450536883724 -6.660E-07 4.309E-10 1.652E-07 2.998E-05 7.447E-02
ETOT 17 -29.450537198787 -3.151E-07 1.408E-10 2.849E-08 8.823E-06 7.448E-02
ETOT 18 -29.450537253528 -5.474E-08 3.777E-11 6.751E-09 3.066E-06 7.448E-02
ETOT 19 -29.450537258247 -4.719E-09 3.245E-12 1.910E-09 1.904E-06 7.448E-02
ETOT 20 -29.450537259630 -1.383E-09 1.798E-12 6.994E-10 5.420E-07 7.448E-02
ETOT 21 -29.450537260250 -6.203E-10 5.427E-13 3.641E-10 5.337E-07 7.448E-02
ETOT 22 -29.450537260561 -3.107E-10 2.089E-13 2.441E-10 3.589E-07 7.448E-02
ETOT 23 -29.450537260808 -2.476E-10 4.535E-14 1.542E-10 8.218E-08 7.448E-02
At SCF step 23, forces are converged :
for the second time, max diff in force= 8.218E-08 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.39210906E-04 sigma(3 2)= -2.26384600E-06
sigma(2 2)= 8.21588391E-06 sigma(3 1)= 6.46471577E-06
sigma(3 3)= 7.75835582E-06 sigma(2 1)= -3.72142553E-06
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 10, }
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: -2.476E-10, res2: 1.542E-10, residm: 4.535E-14, diffor: 8.218E-08, }
etotal : -2.94505373E+01
entropy : 0.00000000E+00
fermie : -1.96474677E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.39210906E-04, -3.72142553E-06, 6.46471577E-06, ]
- [ -3.72142553E-06, 8.21588391E-06, -2.26384600E-06, ]
- [ 6.46471577E-06, -2.26384600E-06, 7.75835582E-06, ]
pressure_GPa: -2.5026E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.2209E-02, -4.2371E-02, 1.7972E-01, H]
- [ -3.4150E-02, 1.7843E-01, -4.1827E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.4366E-01, -2.8988E-02, -1.8146E-01, H]
- [ 4.2069E-01, -1.5719E-01, 1.2428E-01, H]
- [ 4.3289E-01, 1.7423E-01, 8.3920E-02, H]
- [ 2.5922E-01, 1.0717E-02, -2.1541E-02, H]
cartesian_forces: # hartree/bohr
- [ 1.32885210E-02, -9.12650086E-04, -2.06571513E-03, ]
- [ 5.39628005E-04, 1.42678403E-03, -3.58348436E-04, ]
- [ 3.64687935E-04, -5.16725089E-04, 1.42142428E-03, ]
- [ -8.01999852E-02, 2.70314526E-03, -2.59637967E-03, ]
- [ -3.54539507E-03, -1.55147788E-04, -3.07717422E-03, ]
- [ -1.86558750E-03, -8.88818353E-04, 7.35128139E-04, ]
- [ -3.05792205E-03, 9.17048697E-04, 8.41166661E-05, ]
- [ 7.44760529E-02, -2.57363668E-03, 5.85694838E-03, ]
force_length_stats: {min: 1.55577925E-03, max: 8.02875196E-02, mean: 2.27154590E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.31381084
2 0.79977 0.34343980
3 0.79977 0.34124154
4 1.11029 2.25024350
5 0.79977 0.33476703
6 0.79977 0.34038388
7 0.79977 0.33661902
8 0.79977 0.17835242
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.193480773205265
Compensation charge over fine fft grid = 1.193498248150784
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.08646 1.72971 -0.00310 -0.00313 0.00241 -0.00466 -0.00471 0.00362
1.72971 2.75322 -0.00471 -0.00476 0.00366 -0.00710 -0.00717 0.00551
-0.00310 -0.00471 -0.41761 0.00342 0.00196 -0.45924 0.00459 0.00262
-0.00313 -0.00476 0.00342 -0.41769 0.00183 0.00459 -0.45936 0.00245
0.00241 0.00366 0.00196 0.00183 -0.41341 0.00262 0.00245 -0.45362
-0.00466 -0.00710 -0.45924 0.00459 0.00262 -0.45988 0.00612 0.00350
-0.00471 -0.00717 0.00459 -0.45936 0.00245 0.00612 -0.46004 0.00327
0.00362 0.00551 0.00262 0.00245 -0.45362 0.00350 0.00327 -0.45239
Atom # 8
-0.04722
Augmentation waves occupancies Rhoij:
Atom # 1
2.29021 -0.18336 0.13860 0.14066 -0.13927 -0.08874 -0.08986 0.08126
-0.18336 0.03053 -0.08827 -0.08921 0.07531 0.00737 0.00751 -0.00908
0.13860 -0.08827 1.10129 -0.12233 -0.07803 -0.06575 0.08619 0.04907
0.14066 -0.08921 -0.12233 1.10506 -0.07171 0.08619 -0.06803 0.04539
-0.13927 0.07531 -0.07803 -0.07171 0.87896 0.04892 0.04525 0.05641
-0.08874 0.00737 -0.06575 0.08619 0.04892 0.01575 -0.00339 0.00152
-0.08986 0.00751 0.08619 -0.06803 0.04525 -0.00339 0.01573 0.00163
0.08126 -0.00908 0.04907 0.04539 0.05641 0.00152 0.00163 0.01192
Atom # 8
0.93180
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 54.616E-16; max= 45.353E-15
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
-0.032208708433 -0.042370791557 0.179717301685
-0.034149698275 0.178425662787 -0.041826912558
0.397837080608 0.000000000000 0.000000000000
0.443659874937 -0.028987934155 -0.181458555414
0.420691733900 -0.157194452013 0.124284751113
0.432892724856 0.174231301530 0.083920312503
0.259222568611 0.010717011821 -0.021540740802
rms dE/dt= 4.2838E-01; max dE/dt= 1.5237E+00; dE/dt below (all hartree)
1 -0.252598256905 0.008685850452 0.019590061187
2 -0.010369290442 -0.013421801970 0.003455445907
3 -0.007045429100 0.004944359229 -0.013363406219
4 1.523683360209 -0.025483415616 0.024604841055
5 0.067246148023 0.001527453735 0.029148349589
6 0.035329804124 0.008460640575 -0.006877907732
7 0.057984160639 -0.008604803052 -0.000725849310
8 -1.415161363291 0.024382173726 -0.055279108994
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 -0.32383817399722 -0.21188466055562 0.89871673538646
3 -0.34335359813631 0.89225760494776 -0.20916487145786
4 4.00000000000000 0.00000000000000 0.00000000000000
5 4.46071918946607 -0.14496067604365 -0.90742426578214
6 4.22978907101977 -0.78608616649426 0.62151381492880
7 4.35246231140685 0.87128275933914 0.41966237294909
8 2.60631882995636 0.05359282488005 -0.10771931288928
cartesian forces (hartree/bohr) at end:
1 0.01328852097696 -0.00091265008648 -0.00206571513243
2 0.00053962800521 0.00142678403223 -0.00035834843611
3 0.00036468793459 -0.00051672508933 0.00142142427562
4 -0.08019998518695 0.00270314526460 -0.00259637966869
5 -0.00354539507188 -0.00015514778834 -0.00307717422265
6 -0.00186558749824 -0.00088881835346 0.00073512813936
7 -0.00305792205170 0.00091704869704 0.00008411666615
8 0.07447605289200 -0.00257363667627 0.00585694837877
frms,max,avg= 1.7684831E-02 7.4476053E-02 6.124E-06 -6.488E-06 -7.307E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 0.68332316540866 -0.04693035041931 -0.10622333407715
2 0.02774878538408 0.07336817866701 -0.01842701592665
3 0.01875300601807 -0.02657107019651 0.07309256892392
4 -4.12404870629876 0.13900130661424 -0.13351119939462
5 -0.18231152942755 -0.00797801937623 -0.15823464733072
6 -0.09593235822505 -0.04570487353790 0.03780180563648
7 -0.15724466097930 0.04715653604960 0.00432545252209
8 3.82971229811985 -0.13234170780088 0.30117636964666
frms,max,avg= 9.0939049E-01 3.8297123E+00 3.149E-04 -3.336E-04 -3.758E-04 e/A
length scales= 19.000000000000 9.450000000000 9.450000000000 bohr
= 10.054366963210 5.000724621175 5.000724621175 angstroms
Fermi (or HOMO) energy (hartree) = -0.19647 Average Vxc (hartree)= -0.11113
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.87709 -0.84156 -0.51017 -0.50972 -0.44086 -0.40015 -0.26495 -0.19647
-0.09341 -0.03635
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, timimage: 1, image: 10, }
comment : Components of total free energy in Hartree
kinetic : 1.48919295904508E+01
hartree : 2.18714652741806E+01
xc : -7.64454604534516E+00
Ewald energy : -1.90963582766010E+00
psp_core : 6.46659751152509E-02
local_psp : -6.37716955226866E+01
spherical_terms : 7.04728082192096E+00
total_energy : -2.94505357340242E+01
total_energy_eV : -8.01389832741180E+02
monopole_correction : 9.49609608068055E-02
monopole_correction_eV: 2.58401915622840E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 10, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.08197934987943E+00
Ewald energy : -1.90963582766010E+00
psp_core : 6.46659751152509E-02
xc_dc : -1.95067793674766E+01
spherical_terms : -1.68086909072072E-02
total_energy_dc : -2.94505372608081E+01
total_energy_dc_eV : -8.01389874287082E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.39210906E-04 sigma(3 2)= -2.26384600E-06
sigma(2 2)= 8.21588391E-06 sigma(3 1)= 6.46471577E-06
sigma(3 3)= 7.75835582E-06 sigma(2 1)= -3.72142553E-06
-Cartesian components of stress tensor (GPa) [Pressure= -2.5026E+00 GPa]
- sigma(1 1)= 7.03782665E+00 sigma(3 2)= -6.66046377E-02
- sigma(2 2)= 2.41719609E-01 sigma(3 1)= 1.90198473E-01
- sigma(3 3)= 2.28258670E-01 sigma(2 1)= -1.09488101E-01
--------------------------------------------------------------------------------
STRING METHOD - CELL # 11/ 12
--------------------------------------------------------------------------------
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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 7307.000 7307.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 11, }
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 -29.607229639212 -2.961E+01 2.222E-04 3.888E+01 8.473E-02 8.473E-02
ETOT 2 -29.507688725026 9.954E-02 1.678E-06 1.338E+01 6.019E-02 6.878E-02
ETOT 3 -29.488773329494 1.892E-02 4.696E-06 1.111E+00 2.244E-02 7.571E-02
ETOT 4 -29.481472389895 7.301E-03 1.321E-05 1.908E-01 5.373E-03 7.424E-02
ETOT 5 -29.480050165677 1.422E-03 9.209E-07 8.294E-02 1.258E-03 7.322E-02
ETOT 6 -29.477313657882 2.737E-03 1.171E-06 3.754E-02 1.556E-03 7.166E-02
ETOT 7 -29.475803111407 1.511E-03 9.385E-08 2.533E-02 1.380E-03 7.028E-02
ETOT 8 -29.474689688887 1.113E-03 1.237E-07 1.457E-02 1.353E-03 6.893E-02
ETOT 9 -29.473929266320 7.604E-04 2.034E-07 5.020E-03 2.059E-03 6.687E-02
ETOT 10 -29.473895860680 3.341E-05 1.482E-07 1.262E-03 1.508E-03 6.536E-02
ETOT 11 -29.474129085520 -2.332E-04 1.881E-07 5.674E-05 1.294E-03 6.407E-02
ETOT 12 -29.474126023511 3.062E-06 1.277E-08 5.388E-05 1.924E-04 6.426E-02
ETOT 13 -29.474162165180 -3.614E-05 1.408E-08 8.959E-06 1.935E-04 6.407E-02
ETOT 14 -29.474170406576 -8.241E-06 1.007E-08 1.862E-06 8.664E-05 6.398E-02
ETOT 15 -29.474173694105 -3.288E-06 7.892E-09 4.862E-07 3.211E-05 6.395E-02
ETOT 16 -29.474174242183 -5.481E-07 5.208E-10 2.176E-07 5.953E-06 6.394E-02
ETOT 17 -29.474174422634 -1.805E-07 1.016E-10 8.514E-08 4.903E-06 6.395E-02
ETOT 18 -29.474174494345 -7.171E-08 4.864E-11 3.345E-08 3.287E-06 6.395E-02
ETOT 19 -29.474174524263 -2.992E-08 1.263E-11 1.863E-08 1.316E-06 6.395E-02
ETOT 20 -29.474174538087 -1.382E-08 1.193E-11 1.322E-08 1.517E-06 6.395E-02
ETOT 21 -29.474174553841 -1.575E-08 1.114E-11 7.255E-09 1.236E-06 6.395E-02
ETOT 22 -29.474174560929 -7.088E-09 1.049E-11 5.274E-09 1.080E-06 6.394E-02
ETOT 23 -29.474174567496 -6.567E-09 6.382E-12 2.200E-09 6.071E-07 6.394E-02
ETOT 24 -29.474174569622 -2.126E-09 8.184E-13 4.235E-10 7.481E-07 6.395E-02
ETOT 25 -29.474174570037 -4.154E-10 7.705E-14 1.845E-11 5.869E-07 6.395E-02
ETOT 26 -29.474174570046 -8.647E-12 7.333E-15 1.850E-12 1.591E-07 6.395E-02
ETOT 27 -29.474174570048 -2.032E-12 1.141E-14 7.476E-13 1.919E-08 6.395E-02
At SCF step 27, forces are converged :
for the second time, max diff in force= 1.919E-08 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.95853035E-04 sigma(3 2)= -1.61830150E-06
sigma(2 2)= 5.70027201E-06 sigma(3 1)= 6.53070203E-06
sigma(3 3)= 6.25229690E-06 sigma(2 1)= -3.19002038E-06
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 11, }
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: -2.032E-12, res2: 7.476E-13, residm: 1.141E-14, diffor: 1.919E-08, }
etotal : -2.94741746E+01
entropy : 0.00000000E+00
fermie : -1.80717822E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.95853035E-04, -3.19002038E-06, 6.53070203E-06, ]
- [ -3.19002038E-06, 5.70027201E-06, -1.61830150E-06, ]
- [ 6.53070203E-06, -1.61830150E-06, 6.25229690E-06, ]
pressure_GPa: -2.0380E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
- [ -3.1628E-02, -4.0735E-02, 1.8033E-01, H]
- [ -3.3692E-02, 1.7897E-01, -4.0141E-02, H]
- [ 3.9784E-01, 0.0000E+00, 0.0000E+00, N]
- [ 4.4492E-01, -2.9990E-02, -1.8041E-01, H]
- [ 4.1970E-01, -1.5718E-01, 1.2550E-01, H]
- [ 4.3301E-01, 1.7417E-01, 8.4314E-02, H]
- [ 2.7666E-01, 1.1410E-02, -2.4275E-02, H]
cartesian_forces: # hartree/bohr
- [ 1.01862601E-02, -2.38890302E-04, -9.61843345E-04, ]
- [ 1.42473458E-04, 7.90656033E-04, -3.73615513E-04, ]
- [ 7.90940795E-05, -4.53903836E-04, 7.92526780E-04, ]
- [ -6.98201094E-02, 2.66708150E-03, -4.02571440E-03, ]
- [ -2.12297862E-03, -1.05767530E-04, -1.82328751E-03, ]
- [ -7.81372957E-04, -5.16258029E-04, 4.57966843E-04, ]
- [ -1.62919370E-03, 5.55152086E-04, 5.69537555E-05, ]
- [ 6.39458270E-02, -2.69806992E-03, 5.87701339E-03, ]
force_length_stats: {min: 8.86015914E-04, max: 6.99869086E-02, mean: 1.89826344E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.31645064
2 0.79977 0.35046221
3 0.79977 0.34381096
4 1.11029 2.26869616
5 0.79977 0.33540118
6 0.79977 0.33728146
7 0.79977 0.33583625
8 0.79977 0.22740941
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.202941292277379
Compensation charge over fine fft grid = 1.202957673417159
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
1.08501 1.72733 -0.00311 -0.00315 0.00246 -0.00468 -0.00473 0.00369
1.72733 2.74932 -0.00473 -0.00479 0.00373 -0.00713 -0.00721 0.00562
-0.00311 -0.00473 -0.41290 0.00333 0.00202 -0.45283 0.00446 0.00271
-0.00315 -0.00479 0.00333 -0.41299 0.00187 0.00446 -0.45296 0.00251
0.00246 0.00373 0.00202 0.00187 -0.40828 0.00271 0.00251 -0.44664
-0.00468 -0.00713 -0.45283 0.00446 0.00271 -0.45117 0.00596 0.00362
-0.00473 -0.00721 0.00446 -0.45296 0.00251 0.00596 -0.45135 0.00334
0.00369 0.00562 0.00271 0.00251 -0.44664 0.00362 0.00334 -0.44292
Atom # 8
-0.04753
Augmentation waves occupancies Rhoij:
Atom # 1
2.29411 -0.18522 0.14133 0.14343 -0.13534 -0.09017 -0.09137 0.08047
-0.18522 0.03112 -0.08964 -0.09071 0.07600 0.00804 0.00819 -0.00914
0.14133 -0.08964 1.10590 -0.11824 -0.07700 -0.06969 0.08394 0.04992
0.14343 -0.09071 -0.11824 1.10970 -0.07051 0.08394 -0.07212 0.04583
-0.13534 0.07600 -0.07700 -0.07051 0.88853 0.04981 0.04572 0.05791
-0.09017 0.00804 -0.06969 0.08394 0.04981 0.01591 -0.00366 0.00128
-0.09137 0.00819 0.08394 -0.07212 0.04572 -0.00366 0.01590 0.00142
0.08047 -0.00914 0.04992 0.04583 0.05791 0.00128 0.00142 0.01202
Atom # 8
1.17518
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.208E-16; max= 11.413E-15
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
-0.031628428611 -0.040734829801 0.180331300645
-0.033692274860 0.178973182955 -0.040141109618
0.397837080608 0.000000000000 0.000000000000
0.444923400260 -0.029989728450 -0.180409511312
0.419703533941 -0.157178414507 0.125500367302
0.433011772239 0.174174068710 0.084313978944
0.276663021998 0.011410390455 -0.024275136091
rms dE/dt= 3.6983E-01; max dE/dt= 1.3265E+00; dE/dt below (all hartree)
1 -0.193613778566 0.002317074065 0.009170720161
2 -0.002781831951 -0.007412138804 0.003611967145
3 -0.001577623765 0.004348951960 -0.007408077517
4 1.326507241515 -0.025144359449 0.038124301608
5 0.040261757564 0.001059063863 0.017311367553
6 0.014771249928 0.004938199080 -0.004246486114
7 0.030879844137 -0.005186626505 -0.000456912438
8 -1.215045548898 0.025556321440 -0.055456475985
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 -0.31800382772961 -0.20370366632659 0.90178717510359
3 -0.33875449526294 0.89499560253117 -0.20073463518661
4 4.00000000000000 0.00000000000000 0.00000000000000
5 4.47342313673329 -0.14997037344037 -0.90217828510976
6 4.21985334600366 -0.78600596734128 0.62759277673245
7 4.35365925748390 0.87099655376927 0.42163099041595
8 2.78167154831900 0.05706022048586 -0.12139327073083
cartesian forces (hartree/bohr) at end:
1 0.01018626012163 -0.00023889030250 -0.00096184334490
2 0.00014247345768 0.00079065603286 -0.00037361551255
3 0.00007909407952 -0.00045390383637 0.00079252677969
4 -0.06982010935630 0.00266708149792 -0.00402571439747
5 -0.00212297862203 -0.00010576752981 -0.00182328751341
6 -0.00078137295696 -0.00051625802900 0.00045796684295
7 -0.00162919370480 0.00055515208584 0.00005695375554
8 0.06394582698126 -0.00269806991894 0.00587701339014
frms,max,avg= 1.5173823E-02 6.3945827E-02 3.939E-06 -6.303E-06 -8.603E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 0.52379851166714 -0.01228423223104 -0.04945996926248
2 0.00732627914407 0.04065716448490 -0.01921208049588
3 0.00406718075502 -0.02334067175676 0.04075336214700
4 -3.59029407540765 0.13714683332472 -0.20701054014061
5 -0.10916794085782 -0.00543878460177 -0.09375720573209
6 -0.04017980956955 -0.02654705299048 0.02354959993807
7 -0.08377650164049 0.02854706563935 0.00292867961653
8 3.28822635590929 -0.13874032186893 0.30220815392945
frms,max,avg= 7.8026928E-01 3.2882264E+00 2.025E-04 -3.241E-04 -4.424E-04 e/A
length scales= 19.000000000000 9.450000000000 9.450000000000 bohr
= 10.054366963210 5.000724621175 5.000724621175 angstroms
Fermi (or HOMO) energy (hartree) = -0.18072 Average Vxc (hartree)= -0.11039
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 10, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.90026 -0.82709 -0.52702 -0.52651 -0.48549 -0.38510 -0.25050 -0.18072
-0.08672 -0.00800
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, timimage: 1, image: 11, }
comment : Components of total free energy in Hartree
kinetic : 1.49807774782168E+01
hartree : 2.20604522453240E+01
xc : -7.68251507358371E+00
Ewald energy : -1.67325609230462E+00
psp_core : 6.46659751152509E-02
local_psp : -6.42783050511743E+01
spherical_terms : 7.05400603431928E+00
total_energy : -2.94741744840873E+01
total_energy_eV : -8.02033075843118E+02
monopole_correction : 9.49609608068055E-02
monopole_correction_eV: 2.58401915622840E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 11, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.16536389928351E+00
Ewald energy : -1.67325609230462E+00
psp_core : 6.46659751152509E-02
xc_dc : -1.96837594835249E+01
spherical_terms : -1.64610700502648E-02
total_energy_dc : -2.94741745700481E+01
total_energy_dc_eV : -8.02033078182229E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.95853035E-04 sigma(3 2)= -1.61830150E-06
sigma(2 2)= 5.70027201E-06 sigma(3 1)= 6.53070203E-06
sigma(3 3)= 6.25229690E-06 sigma(2 1)= -3.19002038E-06
-Cartesian components of stress tensor (GPa) [Pressure= -2.0380E+00 GPa]
- sigma(1 1)= 5.76219427E+00 sigma(3 2)= -4.76120660E-02
- sigma(2 2)= 1.67707764E-01 sigma(3 1)= 1.92139855E-01
- sigma(3 3)= 1.83948895E-01 sigma(2 1)= -9.38536242E-02
--------------------------------------------------------------------------------
STRING METHOD - CELL # 12/ 12
--------------------------------------------------------------------------------
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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 7307.000 7307.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, timimage: 1, image: 12, }
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 -29.630052541354 -2.963E+01 1.520E-04 4.073E+01 4.587E-02 4.587E-02
ETOT 2 -29.522392752782 1.077E-01 8.704E-08 1.310E+01 6.049E-02 1.625E-02
ETOT 3 -29.503865083295 1.853E-02 3.327E-07 1.142E+00 2.266E-02 9.429E-03
ETOT 4 -29.495877472069 7.988E-03 7.428E-06 2.190E-01 5.946E-03 8.131E-03
ETOT 5 -29.494072499726 1.805E-03 4.200E-06 9.067E-02 1.478E-03 6.668E-03
ETOT 6 -29.490782657252 3.290E-03 1.091E-05 4.175E-02 1.130E-03 5.537E-03
ETOT 7 -29.489078709815 1.704E-03 5.947E-06 2.873E-02 9.193E-04 4.618E-03
ETOT 8 -29.487688688970 1.390E-03 2.776E-06 1.657E-02 1.020E-03 3.599E-03
ETOT 9 -29.486680899355 1.008E-03 1.962E-06 5.551E-03 1.421E-03 2.178E-03
ETOT 10 -29.486575647147 1.053E-04 3.034E-07 1.571E-03 1.003E-03 1.175E-03
ETOT 11 -29.486811910903 -2.363E-04 7.946E-06 5.731E-05 1.073E-03 1.026E-04
ETOT 12 -29.486813927681 -2.017E-06 1.042E-06 4.739E-05 1.127E-04 2.152E-04
ETOT 13 -29.486845664029 -3.174E-05 1.305E-06 1.183E-05 9.670E-05 1.185E-04
ETOT 14 -29.486857220082 -1.156E-05 1.500E-06 1.753E-06 8.408E-05 4.703E-05
ETOT 15 -29.486860294924 -3.075E-06 1.069E-06 5.050E-07 2.727E-05 4.839E-05
ETOT 16 -29.486860757704 -4.628E-07 2.894E-07 2.345E-07 7.557E-06 4.838E-05
ETOT 17 -29.486860878408 -1.207E-07 3.450E-07 1.381E-07 3.131E-06 4.862E-05
ETOT 18 -29.486860964282 -8.587E-08 1.075E-07 7.794E-08 2.480E-06 4.863E-05
ETOT 19 -29.486861031920 -6.764E-08 9.954E-08 4.065E-08 1.663E-06 4.863E-05
ETOT 20 -29.486861084870 -5.295E-08 2.697E-08 1.799E-08 1.427E-06 4.874E-05
ETOT 21 -29.486861114616 -2.975E-08 3.238E-08 5.054E-09 9.373E-07 4.875E-05
ETOT 22 -29.486861126700 -1.208E-08 5.553E-09 3.626E-10 1.034E-06 4.883E-05
ETOT 23 -29.486861127239 -5.387E-10 1.029E-08 1.033E-10 3.082E-07 4.889E-05
ETOT 24 -29.486861127360 -1.215E-10 1.399E-09 2.402E-11 1.942E-07 4.891E-05
At SCF step 24, forces are converged :
for the second time, max diff in force= 1.942E-07 < toldff= 5.000E-07
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.91380404E-05 sigma(3 2)= -3.77027627E-07
sigma(2 2)= 3.46954778E-06 sigma(3 1)= -1.25091115E-06
sigma(3 3)= 4.67631095E-06 sigma(2 1)= 5.14378575E-07
--- !ResultsGS
iteration_state: {dtset: 1, timimage: 1, image: 12, }
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: -1.215E-10, res2: 2.402E-11, residm: 1.399E-09, diffor: 1.942E-07, }
etotal : -2.94868611E+01
entropy : 0.00000000E+00
fermie : -1.70450779E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.91380404E-05, 5.14378575E-07, -1.25091115E-06, ]
- [ 5.14378575E-07, 3.46954778E-06, -3.77027627E-07, ]
- [ -1.25091115E-06, -3.77027627E-07, 4.67631095E-06, ]
pressure_GPa: -1.0521E+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
- [ 7.88186917E-03, 1.02769345E-04, -2.76761682E-04, ]
- [ 1.63390466E-05, 1.81416113E-05, 3.27667060E-06, ]
- [ 2.72173573E-05, -9.63070874E-08, 1.89188153E-05, ]
- [ -7.96419823E-03, -1.23311411E-04, 2.78944369E-04, ]
- [ 2.60843277E-06, -4.89088450E-05, -2.20536183E-05, ]
- [ 5.69580799E-06, 8.81796669E-06, 1.26612451E-05, ]
- [ 2.98731313E-05, 1.79323703E-06, 9.27050690E-07, ]
- [ 5.95284919E-07, 4.07944034E-05, -1.59128497E-05, ]
force_length_stats: {min: 1.64470633E-05, max: 7.97003570E-03, mean: 2.00738844E-03, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11262 3.31797786
2 0.79977 0.35291776
3 0.79977 0.34712676
4 1.11029 2.30622339
5 0.79977 0.33449991
6 0.79977 0.33107086
7 0.79977 0.33591504
8 0.79977 0.31498881
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 1.217959810475968
Compensation charge over fine fft grid = 1.217975229111977
==== 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
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 13.993E-11; max= 13.990E-10
reduced coordinates (array xred) for 8 atoms
0.000000000000 0.000000000000 0.000000000000
-0.031048148790 -0.039098868046 0.180945299605
-0.033234851444 0.179520703122 -0.038455306677
0.397837080608 0.000000000000 0.000000000000
0.446186925583 -0.030991522745 -0.179360467209
0.418715333983 -0.157162377000 0.126715983490
0.433130819623 0.174116835891 0.084707645386
0.294103475386 0.012103769089 -0.027009531379
rms dE/dt= 4.3465E-02; max dE/dt= 1.5123E-01; dE/dt below (all hartree)
1 -0.149845820794 -0.000929523762 0.002684404783
2 -0.000400748539 -0.000129791683 0.000038042347
3 -0.000607436442 0.000042556646 -0.000109775920
4 0.151229459646 0.001206939378 -0.002567017400
5 -0.000139866876 0.000503835129 0.000277413578
6 -0.000198527005 -0.000041683241 -0.000050641882
7 -0.000657896147 0.000024700454 0.000060246255
8 -0.000101617066 -0.000343860568 0.000219383314
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 -0.31216948146200 -0.19552267209755 0.90485761482072
3 -0.33415539238956 0.89773360011458 -0.19230439891536
4 4.00000000000000 0.00000000000000 0.00000000000000
5 4.48612708400050 -0.15498007083708 -0.89693230443739
6 4.20991762098754 -0.78592576818831 0.63367173853609
7 4.35485620356095 0.87071034819940 0.42359960788282
8 2.95702426668164 0.06052761609168 -0.13506722857238
cartesian forces (hartree/bohr) at end:
1 0.00788186916534 0.00010276934458 -0.00027676168234
2 0.00001633904664 0.00001814161134 0.00000327667060
3 0.00002721735732 -0.00000009630709 0.00001891881527
4 -0.00796419822626 -0.00012331141102 0.00027894436872
5 0.00000260843277 -0.00004890884497 -0.00002205361834
6 0.00000569580799 0.00000881796669 0.00001266124508
7 0.00002987313127 0.00000179323703 0.00000092705069
8 0.00000059528492 0.00004079440343 -0.00001591284969
frms,max,avg= 2.0649882E-05 4.8908845E-05 4.753E-06 -4.407E-06 -7.302E-06 h/b
cartesian forces (eV/Angstrom) at end:
1 0.40530197429296 0.00528461173140 -0.01423165671864
2 0.00084018748861 0.00093287908469 0.00016849316245
3 0.00139957266809 -0.00000495230913 0.00097284451449
4 -0.40953550446599 -0.00634092716954 0.01434389495569
5 0.00013413099498 -0.00251499371695 -0.00113404255580
6 0.00029289019863 0.00045343804046 0.00065106734479
7 0.00153613804401 0.00009221194806 0.00004767085916
8 0.00003061077870 0.00209773239100 -0.00081827156214
frms,max,avg= 1.0618595E-03 2.5149937E-03 2.444E-04 -2.266E-04 -3.755E-04 e/A
length scales= 19.000000000000 9.450000000000 9.450000000000 bohr
= 10.054366963210 5.000724621175 5.000724621175 angstroms
Fermi (or HOMO) energy (hartree) = -0.17045 Average Vxc (hartree)= -0.10953
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 -0.54097 -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, timimage: 1, image: 12, }
comment : Components of total free energy in Hartree
kinetic : 1.51194803694419E+01
hartree : 2.23090717751204E+01
xc : -7.73335073383434E+00
Ewald energy : -1.33335173367853E+00
psp_core : 6.46659751152509E-02
local_psp : -6.49873312858729E+01
spherical_terms : 7.07395378086193E+00
total_energy : -2.94868618528463E+01
total_energy_eV : -8.02378316704593E+02
monopole_correction : 9.49609608068055E-02
monopole_correction_eV: 2.58401915622840E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, timimage: 1, image: 12, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -8.28587658444808E+00
Ewald energy : -1.33335173367853E+00
psp_core : 6.46659751152509E-02
xc_dc : -1.99162266733385E+01
spherical_terms : -1.60721110106108E-02
total_energy_dc : -2.94868611273605E+01
total_energy_dc_eV : -8.02378296963118E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.91380404E-05 sigma(3 2)= -3.77027627E-07
sigma(2 2)= 3.46954778E-06 sigma(3 1)= -1.25091115E-06
sigma(3 3)= 4.67631095E-06 sigma(2 1)= 5.14378575E-07
-Cartesian components of stress tensor (GPa) [Pressure= -1.0521E+00 GPa]
- sigma(1 1)= 2.91674136E+00 sigma(3 2)= -1.10925339E-02
- sigma(2 2)= 1.02077603E-01 sigma(3 1)= -3.68030703E-02
- sigma(3 3)= 1.37581795E-01 sigma(2 1)= 1.51335376E-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
dynimage 0 1 1 1 1 1 1 1 1 1
1 0
ecut 2.00000000E+01 Hartree
etotal -2.9444034420E+01
etotal_2img -2.9433283670E+01
etotal_3img -2.9415961962E+01
etotal_4img -2.9401920292E+01
etotal_5img -2.9393924564E+01
etotal_6img -2.9392506926E+01
etotal_7img -2.9397717549E+01
etotal_8img -2.9409490488E+01
etotal_9img -2.9427516250E+01
etotal_10img -2.9450537261E+01
etotal_11img -2.9474174570E+01
etotal_12img -2.9486861127E+01
fcart 1.3742379875E-02 -1.5431164909E-04 -2.3948268791E-04
2.6441024441E-05 -5.6568471627E-06 -2.5064136582E-06
2.5518048156E-05 4.9032476916E-06 -1.2798319627E-05
-1.3796777893E-02 2.0844803347E-04 2.4619417639E-04
-6.9843047867E-06 -1.4974849165E-05 2.6317405659E-05
1.4304717346E-05 1.0858932079E-05 3.5866093304E-06
2.8496151399E-05 -4.1502806555E-05 -1.7357753939E-05
-3.3377618741E-05 -7.7640612731E-06 -3.9530162426E-06
fcart_2img 6.5146352790E-02 -1.1738424104E-03 -3.7543110227E-03
2.1655210157E-03 7.0259078531E-04 8.3707484670E-04
1.4000844317E-03 5.9036619027E-04 7.2756317089E-04
-1.5824798564E-02 6.1241518910E-04 8.0757861578E-04
-7.8539750141E-04 -4.2760873502E-05 -8.1992127641E-04
-6.9014665840E-04 -3.0436381044E-04 2.9591968828E-04
-9.0081983464E-04 -6.2188595248E-05 -4.5632412972E-05
-5.0510795679E-02 -3.2221647505E-04 1.9517283905E-03
fcart_3img 6.7704748532E-02 -2.4356789826E-03 -6.2658895746E-03
3.4587694234E-03 1.4588348336E-03 1.1353331822E-03
2.4048257553E-03 7.1472471923E-04 1.4760016995E-03
-1.8239497012E-02 9.0426514306E-04 1.3113317507E-03
-1.8221625069E-03 -8.6790151554E-05 -1.8547291607E-03
-1.6904239439E-03 -7.7981789252E-04 6.8293348854E-04
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================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [2] 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= 67.0 wall= 67.4
================================================================================
Calculation completed.
.Delivered 244 WARNINGs and 50 COMMENTs to log file.
+Overall time at end (sec) : cpu= 67.0 wall= 67.4
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