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.Version 10.4.0.3 of ABINIT, released Apr 2025.
.(MPI version, prepared for a x86_64_linux_gnu9.1 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 : Tue 6 May 2025.
- ( at 10h35 )
- input file -> /tmp/abinit/fix-cprj-and-newdefault_debug/Test_suite/paral_t18_MPI4/t18.abi
- output file -> t18_MPI4.abo
- root for input files -> t18_MPI4i
- root for output files -> t18_MPI4o
- inpspheads : Reading pseudopotential header in XML form from
- /cea/home/l2/baguetl/PROGRAM/abinit/fix-cprj-and-newdefault/tests/Pspdir/Psdj_paw_pbe_std/Ga.xml
- inpspheads : Reading pseudopotential header in XML form from
- /cea/home/l2/baguetl/PROGRAM/abinit/fix-cprj-and-newdefault/tests/Pspdir/Psdj_paw_pbe_std/O.xml
DATASET 1 : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 10 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 2
- mband = 60 mffmem = 1 mkmem = 1
mpw = 183 nfft = 7200 nkpt = 1
Pmy_natom= 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 27 nfftf = 17496
================================================================================
P This job should need less than 8.496 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.170 Mbytes ; DEN or POT disk file : 0.135 Mbytes.
================================================================================
DATASET 2 : space group C2/m (# 12); Bravais mC (1-face-center monocl.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 20 mpssoang = 3 mqgrid = 3001
natom = 10 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 4 n1xccc = 1 ntypat = 2
occopt = 1 xclevel = 2
- mband = 60 mffmem = 1 mkmem = 1
mpw = 183 nfft = 7200 nkpt = 1
Pmy_natom= 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 27 nfftf = 17496
================================================================================
P This job should need less than 8.496 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.170 Mbytes ; DEN or POT disk file : 0.135 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 = 1
-
-outvars: echo values of preprocessed input variables --------
acell 1.8897261329E+00 1.8897261329E+00 1.8897261329E+00 Bohr
amu 6.97230000E+01 1.59994000E+01
bandpp 60
cprj_in_memory1 0
cprj_in_memory2 1
ecut 3.00000000E+00 Hartree
- fftalg 512
istwfk 1
ixc -101130
jdtset 1 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 5.82506260E+00
P mkmem 1
natom 10
nband 60
nbdbuf 15
ndtset 2
ngfft 20 20 18
ngfftdg 27 27 24
nkpt 1
nline 6
nstep 6
nsym 4
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
pawecutdg 5.00000000E+00 Hartree
prtden 0
prteig 0
prtwf 0
rprim 6.2276860292E+00 -1.5412451822E+00 0.0000000000E+00
6.2276860292E+00 1.5412451822E+00 0.0000000000E+00
-1.3902871104E+00 0.0000000000E+00 5.7080621005E+00
spgroup 12
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1
tolvrs 1.00000000E-08
typat 1 1 2 2 1 1 2 2 2 2
useylm 1
wfoptalg 111
xangst 1.1050864975E+01 0.0000000000E+00 1.1722509723E+00
7.7653096231E+00 0.0000000000E+00 1.7928084968E+00
1.8842546047E+00 0.0000000000E+00 6.2260038147E-01
9.6859720072E+00 0.0000000000E+00 2.4863670284E+00
1.4219972745E-02 0.0000000000E+00 4.5358111282E+00
3.2997753250E+00 0.0000000000E+00 3.9152536037E+00
1.3791129408E+00 0.0000000000E+00 3.2216950721E+00
5.8216923885E+00 0.0000000000E+00 1.4656029252E+00
9.1808303433E+00 0.0000000000E+00 5.0854617190E+00
5.2433925595E+00 0.0000000000E+00 4.2424591753E+00
xcart 2.0883108335E+01 0.0000000000E+00 2.2152332967E+00
1.4674308525E+01 0.0000000000E+00 3.3879170677E+00
3.5607251675E+00 0.0000000000E+00 1.1765442112E+00
1.8303834424E+01 0.0000000000E+00 4.6985527496E+00
2.6871854106E-02 0.0000000000E+00 8.5714408227E+00
6.2356716642E+00 0.0000000000E+00 7.3987570518E+00
2.6061457645E+00 0.0000000000E+00 6.0881213699E+00
1.1001404244E+01 0.0000000000E+00 2.7695881483E+00
1.7349255021E+01 0.0000000000E+00 9.6101299083E+00
9.9085759447E+00 0.0000000000E+00 8.0170859712E+00
xred 9.1016027776E-01 9.1016027776E-01 2.0536759266E-01
6.5850910895E-01 6.5850910895E-01 3.1408356554E-01
1.6345546166E-01 1.6345546166E-01 1.0907386264E-01
8.2627521969E-01 8.2627521969E-01 4.3558864368E-01
8.9839722243E-02 8.9839722243E-02 7.9463240734E-01
3.4149089105E-01 3.4149089105E-01 6.8591643446E-01
1.7372478031E-01 1.7372478031E-01 5.6441135632E-01
4.9606408362E-01 4.9606408362E-01 2.5676015773E-01
8.3654453834E-01 8.3654453834E-01 8.9092613736E-01
5.0393591638E-01 5.0393591638E-01 7.4323984227E-01
znucl 31.00000 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 4, omp_nthreads: 1 (-1 if OMP is not activated)
- --> not optimal distribution: autoparal keyword recommended in input file <--
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 10, nkpt: 1, mband: 60, nsppol: 1, nspinor: 1, nspden: 1, mpw: 183, }
cutoff_energies: {ecut: 3.0, pawecutdg: 5.0, }
electrons: {nelect: 8.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 11.7686210 -2.9125313 0.0000000 G(1)= 0.0424859 -0.1716720 0.0103481
R(2)= 11.7686210 2.9125313 0.0000000 G(2)= 0.0424859 0.1716720 0.0103481
R(3)= -2.6272619 0.0000000 10.7866741 G(3)= 0.0000000 0.0000000 0.0927070
Unit cell volume ucvol= 7.3945838E+02 bohr^3
Angles (23,13,12)= 1.03280406E+02 1.03280406E+02 2.78008444E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 18
ecut(hartree)= 3.000 => boxcut(ratio)= 2.08024
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 24
ecut(hartree)= 5.000 => boxcut(ratio)= 2.13813
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /cea/home/l2/baguetl/PROGRAM/abinit/fix-cprj-and-newdefault/tests/Pspdir/Psdj_paw_pbe_std/Ga.xml
- pspatm: opening atomic psp file /cea/home/l2/baguetl/PROGRAM/abinit/fix-cprj-and-newdefault/tests/Pspdir/Psdj_paw_pbe_std/Ga.xml
- pspatm : Reading pseudopotential header in XML form from /cea/home/l2/baguetl/PROGRAM/abinit/fix-cprj-and-newdefault/tests/Pspdir/Psdj_paw_pbe_std/Ga.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.10359248
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.27105E-03 BB= 0.84024E-02
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = 1.80829011
mmax= 1500
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1335 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /cea/home/l2/baguetl/PROGRAM/abinit/fix-cprj-and-newdefault/tests/Pspdir/Psdj_paw_pbe_std/O.xml
- pspatm: opening atomic psp file /cea/home/l2/baguetl/PROGRAM/abinit/fix-cprj-and-newdefault/tests/Pspdir/Psdj_paw_pbe_std/O.xml
- pspatm : Reading pseudopotential header in XML form from /cea/home/l2/baguetl/PROGRAM/abinit/fix-cprj-and-newdefault/tests/Pspdir/Psdj_paw_pbe_std/O.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.41465230
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.72565E-03 BB= 0.58052E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.20231231
mmax= 2001
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1762 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
1.07376879E+04 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 183.000 183.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 6, nline: 6, wfoptalg: 111, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -368.05894174843 -3.681E+02 4.802E-05 1.036E+03
ETOT 2 -311.52420895342 5.653E+01 1.880E-07 1.019E+02
ETOT 3 -307.24737562138 4.277E+00 4.776E-06 5.826E+00
ETOT 4 -307.05201077789 1.954E-01 3.168E-07 1.775E+00
ETOT 5 -307.05139657918 6.142E-04 1.329E-07 4.888E-01
ETOT 6 -307.03588952592 1.551E-02 1.382E-08 1.372E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.85803979E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84655380E-01 sigma(3 1)= 1.23485748E-02
sigma(3 3)= 1.73965112E-01 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
density residual= 1.372E-01 exceeds tolvrs= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 11.7686210, -2.9125313, 0.0000000, ]
- [ 11.7686210, 2.9125313, 0.0000000, ]
- [ -2.6272619, 0.0000000, 10.7866741, ]
lattice_lengths: [ 12.12367, 12.12367, 11.10202, ]
lattice_angles: [103.280, 103.280, 27.801, ] # degrees, (23, 13, 12)
lattice_volume: 7.3945838E+02
convergence: {deltae: 1.551E-02, res2: 1.372E-01, residm: 1.382E-08, diffor: null, }
etotal : -3.07035890E+02
entropy : 0.00000000E+00
fermie : 3.34485555E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.85803979E-01, 0.00000000E+00, 1.23485748E-02, ]
- [ 0.00000000E+00, 1.84655380E-01, 0.00000000E+00, ]
- [ 1.23485748E-02, 0.00000000E+00, 1.73965112E-01, ]
pressure_GPa: -5.3392E+03
xred :
- [ 9.1016E-01, 9.1016E-01, 2.0537E-01, Ga]
- [ 6.5851E-01, 6.5851E-01, 3.1408E-01, Ga]
- [ 1.6346E-01, 1.6346E-01, 1.0907E-01, O]
- [ 8.2628E-01, 8.2628E-01, 4.3559E-01, O]
- [ 8.9840E-02, 8.9840E-02, 7.9463E-01, Ga]
- [ 3.4149E-01, 3.4149E-01, 6.8592E-01, Ga]
- [ 1.7372E-01, 1.7372E-01, 5.6441E-01, O]
- [ 4.9606E-01, 4.9606E-01, 2.5676E-01, O]
- [ 8.3654E-01, 8.3654E-01, 8.9093E-01, O]
- [ 5.0394E-01, 5.0394E-01, 7.4324E-01, O]
cartesian_forces: # hartree/bohr
- [ 5.25698946E-01, -0.00000000E+00, 2.17900255E-01, ]
- [ -3.85297869E-01, -0.00000000E+00, -5.90510729E-01, ]
- [ -1.13819709E-01, -0.00000000E+00, -4.59936275E-02, ]
- [ 2.61180830E-01, -0.00000000E+00, -4.83954426E-01, ]
- [ -5.25698946E-01, -0.00000000E+00, -2.17900255E-01, ]
- [ 3.85297869E-01, -0.00000000E+00, 5.90510729E-01, ]
- [ -2.61180830E-01, -0.00000000E+00, 4.83954426E-01, ]
- [ -3.94734968E-01, -0.00000000E+00, 6.96231850E-03, ]
- [ 1.13819709E-01, -0.00000000E+00, 4.59936275E-02, ]
- [ 3.94734968E-01, -0.00000000E+00, -6.96231850E-03, ]
force_length_stats: {min: 1.22761313E-01, max: 7.05093873E-01, mean: 4.68330959E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.10359 11.12837675
2 2.10359 11.07456146
3 1.41465 2.76909342
4 1.41465 2.67731421
5 2.10359 11.12837675
6 2.10359 11.07456146
7 1.41465 2.67731421
8 1.41465 2.59545612
9 1.41465 2.76909342
10 1.41465 2.59545612
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.102259576911486
Compensation charge over fine fft grid = -0.024581569984372
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.58271 62.63534 0.00000 0.00012 -0.00031 0.00000 0.00062 -0.00249 0.00000 0.00000 0.00137 -0.00244 ...
62.63534 ********* 0.00000 0.00838 -0.04411 0.00000 0.04541 -0.31497 0.00000 0.00000 0.09936 -0.18516 ...
0.00000 0.00000 0.04712 0.00000 0.00000 0.35534 0.00000 0.00000 -0.00088 -0.00027 0.00000 0.00000 ...
0.00012 0.00838 0.00000 0.04678 -0.00003 0.00000 0.35355 -0.00055 0.00000 0.00000 -0.00021 -0.00075 ...
-0.00031 -0.04411 0.00000 -0.00003 0.04681 0.00000 -0.00055 0.35332 0.00000 0.00000 0.00049 -0.00025 ...
0.00000 0.00000 0.35534 0.00000 0.00000 2.38554 0.00000 0.00000 -0.00344 -0.00118 0.00000 0.00000 ...
0.00062 0.04541 0.00000 0.35355 -0.00055 0.00000 2.37600 -0.00516 0.00000 0.00000 -0.00062 -0.00265 ...
-0.00249 -0.31497 0.00000 -0.00055 0.35332 0.00000 -0.00516 2.37285 0.00000 0.00000 0.00191 -0.00102 ...
0.00000 0.00000 -0.00088 0.00000 0.00000 -0.00344 0.00000 0.00000 -3.71968 0.01006 0.00000 0.00000 ...
0.00000 0.00000 -0.00027 0.00000 0.00000 -0.00118 0.00000 0.00000 0.01006 -3.73200 0.00000 0.00000 ...
0.00137 0.09936 0.00000 -0.00021 0.00049 0.00000 -0.00062 0.00191 0.00000 0.00000 -3.72740 0.00491 ...
-0.00244 -0.18516 0.00000 -0.00075 -0.00025 0.00000 -0.00265 -0.00102 0.00000 0.00000 0.00491 -3.72180 ...
... only 12 components have been written...
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 100.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Atom # 10
0.77289 -2.27971 0.00000 -0.00015 0.00096 0.00000 0.00097 -0.00662
-2.27971 6.80948 0.00000 0.00036 -0.00250 0.00000 -0.00243 0.01749
0.00000 0.00000 -0.51851 0.00000 0.00000 2.12492 0.00000 0.00000
-0.00015 0.00036 0.00000 -0.51633 -0.00031 0.00000 2.11353 0.00141
0.00096 -0.00250 0.00000 -0.00031 -0.51814 0.00000 0.00141 2.12265
0.00000 0.00000 2.12492 0.00000 0.00000 -6.57755 0.00000 0.00000
0.00097 -0.00243 0.00000 2.11353 0.00141 0.00000 -6.52043 -0.00611
-0.00662 0.01749 0.00000 0.00141 2.12265 0.00000 -0.00611 -6.56484
Augmentation waves occupancies Rhoij:
Atom # 1
1.60111 -0.02056 0.00000 0.16436 0.02435 0.00000 -0.07760 -0.04473 0.00000 0.00000 -0.41144 0.54699 ...
-0.02056 0.00143 0.00000 -0.00267 -0.00055 0.00000 0.00139 0.00135 0.00000 0.00000 0.00720 -0.01088 ...
0.00000 0.00000 1.87040 0.00000 0.00000 0.28901 0.00000 0.00000 0.10979 0.11768 0.00000 0.00000 ...
0.16436 -0.00267 0.00000 2.48279 -0.10859 0.00000 0.12163 -0.02036 0.00000 0.00000 -0.14972 -0.10863 ...
0.02435 -0.00055 0.00000 -0.10859 1.83297 0.00000 -0.02264 0.20421 0.00000 0.00000 -0.15665 -0.00692 ...
0.00000 0.00000 0.28901 0.00000 0.00000 0.11651 0.00000 0.00000 0.04161 -0.01283 0.00000 0.00000 ...
-0.07760 0.00139 0.00000 0.12163 -0.02264 0.00000 0.16411 0.03860 0.00000 0.00000 0.01010 -0.00983 ...
-0.04473 0.00135 0.00000 -0.02036 0.20421 0.00000 0.03860 0.22947 0.00000 0.00000 0.03787 0.02645 ...
0.00000 0.00000 0.10979 0.00000 0.00000 0.04161 0.00000 0.00000 1.36639 0.39663 0.00000 0.00000 ...
0.00000 0.00000 0.11768 0.00000 0.00000 -0.01283 0.00000 0.00000 0.39663 0.80834 0.00000 0.00000 ...
-0.41144 0.00720 0.00000 -0.14972 -0.15665 0.00000 0.01010 0.03787 0.00000 0.00000 1.63208 -0.01718 ...
0.54699 -0.01088 0.00000 -0.10863 -0.00692 0.00000 -0.00983 0.02645 0.00000 0.00000 -0.01718 1.61873 ...
... only 12 components have been written...
Atom # 10
2.84922 0.26763 0.00000 0.01520 0.07760 0.00000 0.00189 0.00995
0.26763 0.03192 0.00000 0.00081 0.02366 0.00000 0.00006 0.00254
0.00000 0.00000 0.98342 0.00000 0.00000 0.13424 0.00000 0.00000
0.01520 0.00081 0.00000 1.27298 0.18156 0.00000 0.16462 0.01993
0.07760 0.02366 0.00000 0.18156 1.43644 0.00000 0.02074 0.18357
0.00000 0.00000 0.13424 0.00000 0.00000 0.01879 0.00000 0.00000
0.00189 0.00006 0.00000 0.16462 0.02074 0.00000 0.02141 0.00229
0.00995 0.00254 0.00000 0.01993 0.18357 0.00000 0.00229 0.02401
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 97.530E-11; max= 13.824E-09
reduced coordinates (array xred) for 10 atoms
0.910160277757 0.910160277757 0.205367592660
0.658509108949 0.658509108949 0.314083565535
0.163455461664 0.163455461664 0.109073862636
0.826275219694 0.826275219694 0.435588643684
0.089839722243 0.089839722243 0.794632407340
0.341490891051 0.341490891051 0.685916434465
0.173724780306 0.173724780306 0.564411356316
0.496064083615 0.496064083615 0.256760157726
0.836544538336 0.836544538336 0.890926137364
0.503935916385 0.503935916385 0.743239842274
rms dE/dt= 4.0753E+00; max dE/dt= 6.1868E+00; dE/dt below (all hartree)
1 -6.186751669912 -6.186751669912 -0.969270242303
2 4.534424605080 4.534424605080 5.357368394633
3 1.339501019710 1.339501019710 0.197084089090
4 -3.073738212727 -3.073738212727 5.906449123120
5 6.186751669912 6.186751669912 0.969270242303
6 -4.534424605080 -4.534424605080 -5.357368394633
7 3.073738212727 3.073738212727 -5.906449123120
8 4.645486251969 4.645486251969 -1.112172397549
9 -1.339501019710 -1.339501019710 -0.197084089090
10 -4.645486251969 -4.645486251969 1.112172397549
cartesian coordinates (angstrom) at end:
1 11.05086497527332 0.00000000000000 1.17225097233489
2 7.76530962306200 0.00000000000000 1.79280849682493
3 1.88425460469956 0.00000000000000 0.62260038146898
4 9.68597200718416 0.00000000000000 2.48636702842470
5 0.01421997274539 0.00000000000000 4.53581112817706
6 3.29977532495671 0.00000000000000 3.91525360368703
7 1.37911294083455 0.00000000000000 3.22169507208725
8 5.82169238848843 0.00000000000000 1.46560292523783
9 9.18083034331914 0.00000000000000 5.08546171904297
10 5.24339255953028 0.00000000000000 4.24245917527412
cartesian forces (hartree/bohr) at end:
1 0.52569894557533 -0.00000000000000 0.21790025533393
2 -0.38529786887584 -0.00000000000000 -0.59051072918630
3 -0.11381970882770 -0.00000000000000 -0.04599362753756
4 0.26118083020263 -0.00000000000000 -0.48395442609061
5 -0.52569894557533 -0.00000000000000 -0.21790025533393
6 0.38529786887584 -0.00000000000000 0.59051072918630
7 -0.26118083020263 -0.00000000000000 0.48395442609061
8 -0.39473496830679 -0.00000000000000 0.00696231849860
9 0.11381970882770 -0.00000000000000 0.04599362753756
10 0.39473496830679 -0.00000000000000 -0.00696231849860
frms,max,avg= 2.9375263E-01 5.9051073E-01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 27.03252439946043 -0.00000000000000 11.20488069938323
2 -19.81281136116279 -0.00000000000000 -30.36528003190472
3 -5.85284425985859 -0.00000000000000 -2.36508722167587
4 13.43045715527719 -0.00000000000000 -24.88593508058825
5 -27.03252439946043 -0.00000000000000 -11.20488069938323
6 19.81281136116279 -0.00000000000000 30.36528003190472
7 -13.43045715527719 -0.00000000000000 24.88593508058825
8 -20.29808648445259 -0.00000000000000 0.35801678179964
9 5.85284425985859 -0.00000000000000 2.36508722167587
10 20.29808648445259 -0.00000000000000 -0.35801678179964
frms,max,avg= 1.5105366E+01 3.0365280E+01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 1.889726132886 1.889726132886 1.889726132886 bohr
= 1.000000000000 1.000000000000 1.000000000000 angstroms
Fermi (or HOMO) energy (hartree) = 0.33449 Average Vxc (hartree)= -0.47344
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 60, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.14267 -0.98853 -0.98155 -0.96067 -0.92429 -0.90792 -0.75742 -0.67531
-0.61979 -0.60084 -0.56301 -0.55286 -0.54149 -0.47140 -0.42019 -0.40503
-0.30810 -0.28750 -0.22588 -0.18621 -0.07722 -0.06247 -0.05539 -0.03658
-0.01988 0.00915 0.01458 0.02549 0.04201 0.05278 0.05933 0.08395
0.10513 0.12650 0.13537 0.13987 0.19483 0.21294 0.24400 0.27262
0.29058 0.29413 0.32751 0.33449 0.33970 0.35568 0.35699 0.35704
0.38299 0.40654 0.41283 0.45006 0.45050 0.48804 0.49272 0.50455
0.52153 0.53889 0.62074 0.62171
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.09505538732792E+02
hartree : 3.94206891417700E+01
xc : -4.40208088797279E+01
Ewald energy : -2.68369868855453E+02
psp_core : 1.45210172929894E+01
local_psp : -1.55198117439534E+02
spherical_terms : -3.31890951019389E+00
total_energy : -3.07460459517358E+02
total_energy_eV : -8.36642458569881E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.96139176023574E+01
Ewald energy : -2.68369868855453E+02
psp_core : 1.45210172929894E+01
xc_dc : -2.63633535254535E+01
spherical_terms : -7.20976683564873E+00
total_energy_dc : -3.07035889525923E+02
total_energy_dc_eV : -8.35487144868645E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.85803979E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84655380E-01 sigma(3 1)= 1.23485748E-02
sigma(3 3)= 1.73965112E-01 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.3392E+03 GPa]
- sigma(1 1)= 5.46654086E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.43274793E+03 sigma(3 1)= 3.63307551E+02
- sigma(3 3)= 5.11822945E+03 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 4, omp_nthreads: 1 (-1 if OMP is not activated)
- --> not optimal distribution: autoparal keyword recommended in input file <--
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 10, nkpt: 1, mband: 60, nsppol: 1, nspinor: 1, nspden: 1, mpw: 183, }
cutoff_energies: {ecut: 3.0, pawecutdg: 5.0, }
electrons: {nelect: 8.80000000E+01, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 11.7686210 -2.9125313 0.0000000 G(1)= 0.0424859 -0.1716720 0.0103481
R(2)= 11.7686210 2.9125313 0.0000000 G(2)= 0.0424859 0.1716720 0.0103481
R(3)= -2.6272619 0.0000000 10.7866741 G(3)= 0.0000000 0.0000000 0.0927070
Unit cell volume ucvol= 7.3945838E+02 bohr^3
Angles (23,13,12)= 1.03280406E+02 1.03280406E+02 2.78008444E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 18
ecut(hartree)= 3.000 => boxcut(ratio)= 2.08024
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 27 27 24
ecut(hartree)= 5.000 => boxcut(ratio)= 2.13813
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 183.000 183.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 6, nline: 6, wfoptalg: 111, }
tolerances: {tolvrs: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -368.05894174843 -3.681E+02 4.802E-05 1.036E+03
ETOT 2 -311.52420895340 5.653E+01 1.880E-07 1.019E+02
ETOT 3 -307.24737562140 4.277E+00 4.776E-06 5.826E+00
ETOT 4 -307.05201077792 1.954E-01 3.168E-07 1.775E+00
ETOT 5 -307.05139657919 6.142E-04 1.329E-07 4.888E-01
ETOT 6 -307.03588952592 1.551E-02 1.382E-08 1.372E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.85803979E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84655380E-01 sigma(3 1)= 1.23485748E-02
sigma(3 3)= 1.73965112E-01 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 6 was not enough SCF cycles to converge;
density residual= 1.372E-01 exceeds tolvrs= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 11.7686210, -2.9125313, 0.0000000, ]
- [ 11.7686210, 2.9125313, 0.0000000, ]
- [ -2.6272619, 0.0000000, 10.7866741, ]
lattice_lengths: [ 12.12367, 12.12367, 11.10202, ]
lattice_angles: [103.280, 103.280, 27.801, ] # degrees, (23, 13, 12)
lattice_volume: 7.3945838E+02
convergence: {deltae: 1.551E-02, res2: 1.372E-01, residm: 1.382E-08, diffor: null, }
etotal : -3.07035890E+02
entropy : 0.00000000E+00
fermie : 3.34485555E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.85803979E-01, 0.00000000E+00, 1.23485748E-02, ]
- [ 0.00000000E+00, 1.84655380E-01, 0.00000000E+00, ]
- [ 1.23485748E-02, 0.00000000E+00, 1.73965112E-01, ]
pressure_GPa: -5.3392E+03
xred :
- [ 9.1016E-01, 9.1016E-01, 2.0537E-01, Ga]
- [ 6.5851E-01, 6.5851E-01, 3.1408E-01, Ga]
- [ 1.6346E-01, 1.6346E-01, 1.0907E-01, O]
- [ 8.2628E-01, 8.2628E-01, 4.3559E-01, O]
- [ 8.9840E-02, 8.9840E-02, 7.9463E-01, Ga]
- [ 3.4149E-01, 3.4149E-01, 6.8592E-01, Ga]
- [ 1.7372E-01, 1.7372E-01, 5.6441E-01, O]
- [ 4.9606E-01, 4.9606E-01, 2.5676E-01, O]
- [ 8.3654E-01, 8.3654E-01, 8.9093E-01, O]
- [ 5.0394E-01, 5.0394E-01, 7.4324E-01, O]
cartesian_forces: # hartree/bohr
- [ 5.25698946E-01, 1.55431223E-16, 2.17900255E-01, ]
- [ -3.85297869E-01, -6.66133815E-17, -5.90510729E-01, ]
- [ -1.13819709E-01, -6.66133815E-17, -4.59936277E-02, ]
- [ 2.61180830E-01, -6.66133815E-17, -4.83954426E-01, ]
- [ -5.25698946E-01, 1.55431223E-16, -2.17900255E-01, ]
- [ 3.85297869E-01, 1.55431223E-16, 5.90510729E-01, ]
- [ -2.61180830E-01, -6.66133815E-17, 4.83954426E-01, ]
- [ -3.94734968E-01, -6.66133815E-17, 6.96231843E-03, ]
- [ 1.13819709E-01, -6.66133815E-17, 4.59936277E-02, ]
- [ 3.94734968E-01, -6.66133815E-17, -6.96231843E-03, ]
force_length_stats: {min: 1.22761313E-01, max: 7.05093872E-01, mean: 4.68330959E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.10359 11.12837675
2 2.10359 11.07456146
3 1.41465 2.76909342
4 1.41465 2.67731421
5 2.10359 11.12837675
6 2.10359 11.07456146
7 1.41465 2.67731421
8 1.41465 2.59545612
9 1.41465 2.76909342
10 1.41465 2.59545612
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.102259576912328
Compensation charge over fine fft grid = -0.024581569981182
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.58271 62.63534 0.00000 0.00012 -0.00031 0.00000 0.00062 -0.00249 0.00000 0.00000 0.00137 -0.00244 ...
62.63534 ********* 0.00000 0.00838 -0.04411 0.00000 0.04541 -0.31497 0.00000 0.00000 0.09936 -0.18516 ...
0.00000 0.00000 0.04712 0.00000 0.00000 0.35534 0.00000 0.00000 -0.00088 -0.00027 0.00000 0.00000 ...
0.00012 0.00838 0.00000 0.04678 -0.00003 0.00000 0.35355 -0.00055 0.00000 0.00000 -0.00021 -0.00075 ...
-0.00031 -0.04411 0.00000 -0.00003 0.04681 0.00000 -0.00055 0.35332 0.00000 0.00000 0.00049 -0.00025 ...
0.00000 0.00000 0.35534 0.00000 0.00000 2.38554 0.00000 0.00000 -0.00344 -0.00118 0.00000 0.00000 ...
0.00062 0.04541 0.00000 0.35355 -0.00055 0.00000 2.37600 -0.00516 0.00000 0.00000 -0.00062 -0.00265 ...
-0.00249 -0.31497 0.00000 -0.00055 0.35332 0.00000 -0.00516 2.37285 0.00000 0.00000 0.00191 -0.00102 ...
0.00000 0.00000 -0.00088 0.00000 0.00000 -0.00344 0.00000 0.00000 -3.71968 0.01006 0.00000 0.00000 ...
0.00000 0.00000 -0.00027 0.00000 0.00000 -0.00118 0.00000 0.00000 0.01006 -3.73200 0.00000 0.00000 ...
0.00137 0.09936 0.00000 -0.00021 0.00049 0.00000 -0.00062 0.00191 0.00000 0.00000 -3.72740 0.00491 ...
-0.00244 -0.18516 0.00000 -0.00075 -0.00025 0.00000 -0.00265 -0.00102 0.00000 0.00000 0.00491 -3.72180 ...
... only 12 components have been written...
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 100.0).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Atom # 10
0.77289 -2.27971 0.00000 -0.00015 0.00096 0.00000 0.00097 -0.00662
-2.27971 6.80948 0.00000 0.00036 -0.00250 0.00000 -0.00243 0.01749
0.00000 0.00000 -0.51851 0.00000 0.00000 2.12492 0.00000 0.00000
-0.00015 0.00036 0.00000 -0.51633 -0.00031 0.00000 2.11353 0.00141
0.00096 -0.00250 0.00000 -0.00031 -0.51814 0.00000 0.00141 2.12265
0.00000 0.00000 2.12492 0.00000 0.00000 -6.57755 0.00000 0.00000
0.00097 -0.00243 0.00000 2.11353 0.00141 0.00000 -6.52043 -0.00611
-0.00662 0.01749 0.00000 0.00141 2.12265 0.00000 -0.00611 -6.56484
Augmentation waves occupancies Rhoij:
Atom # 1
1.60111 -0.02056 0.00000 0.16436 0.02435 0.00000 -0.07760 -0.04473 0.00000 0.00000 -0.41144 0.54699 ...
-0.02056 0.00143 0.00000 -0.00267 -0.00055 0.00000 0.00139 0.00135 0.00000 0.00000 0.00720 -0.01088 ...
0.00000 0.00000 1.87040 0.00000 0.00000 0.28901 0.00000 0.00000 0.10979 0.11768 0.00000 0.00000 ...
0.16436 -0.00267 0.00000 2.48279 -0.10859 0.00000 0.12163 -0.02036 0.00000 0.00000 -0.14972 -0.10863 ...
0.02435 -0.00055 0.00000 -0.10859 1.83297 0.00000 -0.02264 0.20421 0.00000 0.00000 -0.15665 -0.00692 ...
0.00000 0.00000 0.28901 0.00000 0.00000 0.11651 0.00000 0.00000 0.04161 -0.01283 0.00000 0.00000 ...
-0.07760 0.00139 0.00000 0.12163 -0.02264 0.00000 0.16411 0.03860 0.00000 0.00000 0.01010 -0.00983 ...
-0.04473 0.00135 0.00000 -0.02036 0.20421 0.00000 0.03860 0.22947 0.00000 0.00000 0.03787 0.02645 ...
0.00000 0.00000 0.10979 0.00000 0.00000 0.04161 0.00000 0.00000 1.36639 0.39663 0.00000 0.00000 ...
0.00000 0.00000 0.11768 0.00000 0.00000 -0.01283 0.00000 0.00000 0.39663 0.80834 0.00000 0.00000 ...
-0.41144 0.00720 0.00000 -0.14972 -0.15665 0.00000 0.01010 0.03787 0.00000 0.00000 1.63208 -0.01718 ...
0.54699 -0.01088 0.00000 -0.10863 -0.00692 0.00000 -0.00983 0.02645 0.00000 0.00000 -0.01718 1.61873 ...
... only 12 components have been written...
Atom # 10
2.84922 0.26763 0.00000 0.01520 0.07760 0.00000 0.00189 0.00995
0.26763 0.03192 0.00000 0.00081 0.02366 0.00000 0.00006 0.00254
0.00000 0.00000 0.98342 0.00000 0.00000 0.13424 0.00000 0.00000
0.01520 0.00081 0.00000 1.27298 0.18156 0.00000 0.16462 0.01993
0.07760 0.02366 0.00000 0.18156 1.43644 0.00000 0.02074 0.18357
0.00000 0.00000 0.13424 0.00000 0.00000 0.01879 0.00000 0.00000
0.00189 0.00006 0.00000 0.16462 0.02074 0.00000 0.02141 0.00229
0.00995 0.00254 0.00000 0.01993 0.18357 0.00000 0.00229 0.02401
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 97.530E-11; max= 13.824E-09
reduced coordinates (array xred) for 10 atoms
0.910160277757 0.910160277757 0.205367592660
0.658509108949 0.658509108949 0.314083565535
0.163455461664 0.163455461664 0.109073862636
0.826275219694 0.826275219694 0.435588643684
0.089839722243 0.089839722243 0.794632407340
0.341490891051 0.341490891051 0.685916434465
0.173724780306 0.173724780306 0.564411356316
0.496064083615 0.496064083615 0.256760157726
0.836544538336 0.836544538336 0.890926137364
0.503935916385 0.503935916385 0.743239842274
rms dE/dt= 4.0753E+00; max dE/dt= 6.1868E+00; dE/dt below (all hartree)
1 -6.186751669820 -6.186751669820 -0.969270243108
2 4.534424604086 4.534424604086 5.357368393128
3 1.339501019490 1.339501019490 0.197084091370
4 -3.073738214723 -3.073738214723 5.906449125016
5 6.186751669820 6.186751669820 0.969270243108
6 -4.534424604086 -4.534424604086 -5.357368393128
7 3.073738214723 3.073738214723 -5.906449125016
8 4.645486252976 4.645486252976 -1.112172397014
9 -1.339501019490 -1.339501019490 -0.197084091370
10 -4.645486252976 -4.645486252976 1.112172397014
cartesian coordinates (angstrom) at end:
1 11.05086497527332 0.00000000000000 1.17225097233489
2 7.76530962306200 0.00000000000000 1.79280849682493
3 1.88425460469956 0.00000000000000 0.62260038146898
4 9.68597200718416 0.00000000000000 2.48636702842470
5 0.01421997274539 0.00000000000000 4.53581112817706
6 3.29977532495671 0.00000000000000 3.91525360368703
7 1.37911294083455 0.00000000000000 3.22169507208725
8 5.82169238848843 0.00000000000000 1.46560292523783
9 9.18083034331914 0.00000000000000 5.08546171904297
10 5.24339255953028 0.00000000000000 4.24245917527412
cartesian forces (hartree/bohr) at end:
1 0.52569894556749 0.00000000000000 0.21790025540671
2 -0.38529786879138 -0.00000000000000 -0.59051072902625
3 -0.11381970880895 -0.00000000000000 -0.04599362774436
4 0.26118083037227 -0.00000000000000 -0.48395442622511
5 -0.52569894556749 0.00000000000000 -0.21790025540671
6 0.38529786879138 0.00000000000000 0.59051072902625
7 -0.26118083037227 -0.00000000000000 0.48395442622511
8 -0.39473496839239 -0.00000000000000 0.00696231842819
9 0.11381970880895 -0.00000000000000 0.04599362774436
10 0.39473496839239 -0.00000000000000 -0.00696231842819
frms,max,avg= 2.9375263E-01 5.9051073E-01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 27.03252439905737 0.00000000000001 11.20488070312582
2 -19.81281135681961 -0.00000000000000 -30.36528002367437
3 -5.85284425889466 -0.00000000000000 -2.36508723230989
4 13.43045716400032 -0.00000000000000 -24.88593508750457
5 -27.03252439905737 0.00000000000001 -11.20488070312582
6 19.81281135681961 0.00000000000001 30.36528002367438
7 -13.43045716400032 -0.00000000000000 24.88593508750457
8 -20.29808648885446 -0.00000000000000 0.35801677817889
9 5.85284425889466 -0.00000000000000 2.36508723230989
10 20.29808648885446 -0.00000000000000 -0.35801677817889
frms,max,avg= 1.5105366E+01 3.0365280E+01 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 1.889726132886 1.889726132886 1.889726132886 bohr
= 1.000000000000 1.000000000000 1.000000000000 angstroms
Fermi (or HOMO) energy (hartree) = 0.33449 Average Vxc (hartree)= -0.47344
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 60, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-1.14267 -0.98853 -0.98155 -0.96067 -0.92429 -0.90792 -0.75742 -0.67531
-0.61979 -0.60084 -0.56301 -0.55286 -0.54149 -0.47140 -0.42019 -0.40503
-0.30810 -0.28750 -0.22588 -0.18621 -0.07722 -0.06247 -0.05539 -0.03658
-0.01988 0.00915 0.01458 0.02549 0.04201 0.05278 0.05933 0.08395
0.10513 0.12650 0.13537 0.13987 0.19483 0.21294 0.24400 0.27262
0.29058 0.29413 0.32751 0.33449 0.33970 0.35568 0.35699 0.35704
0.38299 0.40654 0.41283 0.45006 0.45050 0.48804 0.49272 0.50455
0.52153 0.53889 0.62074 0.62171
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.09505538732850E+02
hartree : 3.94206891416945E+01
xc : -4.40208088797107E+01
Ewald energy : -2.68369868855453E+02
psp_core : 1.45210172929894E+01
local_psp : -1.55198117439381E+02
spherical_terms : -3.31890951018188E+00
total_energy : -3.07460459517193E+02
total_energy_eV : -8.36642458569434E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -1.96139176017462E+01
Ewald energy : -2.68369868855453E+02
psp_core : 1.45210172929894E+01
xc_dc : -2.63633535253835E+01
spherical_terms : -7.20976683632735E+00
total_energy_dc : -3.07035889525921E+02
total_energy_dc_eV : -8.35487144868638E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.85803979E-01 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.84655380E-01 sigma(3 1)= 1.23485748E-02
sigma(3 3)= 1.73965112E-01 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.3392E+03 GPa]
- sigma(1 1)= 5.46654086E+03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.43274793E+03 sigma(3 1)= 3.63307551E+02
- sigma(3 3)= 5.11822945E+03 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.8897261329E+00 1.8897261329E+00 1.8897261329E+00 Bohr
amu 6.97230000E+01 1.59994000E+01
bandpp 60
cprj_in_memory1 0
cprj_in_memory2 1
ecut 3.00000000E+00 Hartree
etotal1 -3.0703588953E+02
etotal2 -3.0703588953E+02
fcart1 5.2569894558E-01 -0.0000000000E+00 2.1790025533E-01
-3.8529786888E-01 -0.0000000000E+00 -5.9051072919E-01
-1.1381970883E-01 -0.0000000000E+00 -4.5993627538E-02
2.6118083020E-01 -0.0000000000E+00 -4.8395442609E-01
-5.2569894558E-01 -0.0000000000E+00 -2.1790025533E-01
3.8529786888E-01 -0.0000000000E+00 5.9051072919E-01
-2.6118083020E-01 -0.0000000000E+00 4.8395442609E-01
-3.9473496831E-01 -0.0000000000E+00 6.9623184986E-03
1.1381970883E-01 -0.0000000000E+00 4.5993627538E-02
3.9473496831E-01 -0.0000000000E+00 -6.9623184986E-03
fcart2 5.2569894557E-01 1.5543122345E-16 2.1790025541E-01
-3.8529786879E-01 -6.6613381478E-17 -5.9051072903E-01
-1.1381970881E-01 -6.6613381478E-17 -4.5993627744E-02
2.6118083037E-01 -6.6613381478E-17 -4.8395442623E-01
-5.2569894557E-01 1.5543122345E-16 -2.1790025541E-01
3.8529786879E-01 1.5543122345E-16 5.9051072903E-01
-2.6118083037E-01 -6.6613381478E-17 4.8395442623E-01
-3.9473496839E-01 -6.6613381478E-17 6.9623184282E-03
1.1381970881E-01 -6.6613381478E-17 4.5993627744E-02
3.9473496839E-01 -6.6613381478E-17 -6.9623184282E-03
- fftalg 512
istwfk 1
ixc -101130
jdtset 1 2
kptrlatt 1 0 0 0 1 0 0 0 1
kptrlen 5.82506260E+00
P mkmem 1
natom 10
nband 60
nbdbuf 15
ndtset 2
ngfft 20 20 18
ngfftdg 27 27 24
nkpt 1
nline 6
nstep 6
nsym 4
ntypat 2
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
pawecutdg 5.00000000E+00 Hartree
prtden 0
prteig 0
prtwf 0
rprim 6.2276860292E+00 -1.5412451822E+00 0.0000000000E+00
6.2276860292E+00 1.5412451822E+00 0.0000000000E+00
-1.3902871104E+00 0.0000000000E+00 5.7080621005E+00
spgroup 12
strten1 1.8580397859E-01 1.8465537988E-01 1.7396511219E-01
0.0000000000E+00 1.2348574754E-02 0.0000000000E+00
strten2 1.8580397859E-01 1.8465537988E-01 1.7396511219E-01
0.0000000000E+00 1.2348574755E-02 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1
tolvrs 1.00000000E-08
typat 1 1 2 2 1 1 2 2 2 2
useylm 1
wfoptalg 111
xangst 1.1050864975E+01 0.0000000000E+00 1.1722509723E+00
7.7653096231E+00 0.0000000000E+00 1.7928084968E+00
1.8842546047E+00 0.0000000000E+00 6.2260038147E-01
9.6859720072E+00 0.0000000000E+00 2.4863670284E+00
1.4219972745E-02 0.0000000000E+00 4.5358111282E+00
3.2997753250E+00 0.0000000000E+00 3.9152536037E+00
1.3791129408E+00 0.0000000000E+00 3.2216950721E+00
5.8216923885E+00 0.0000000000E+00 1.4656029252E+00
9.1808303433E+00 0.0000000000E+00 5.0854617190E+00
5.2433925595E+00 0.0000000000E+00 4.2424591753E+00
xcart 2.0883108335E+01 0.0000000000E+00 2.2152332967E+00
1.4674308525E+01 0.0000000000E+00 3.3879170677E+00
3.5607251675E+00 0.0000000000E+00 1.1765442112E+00
1.8303834424E+01 0.0000000000E+00 4.6985527496E+00
2.6871854106E-02 0.0000000000E+00 8.5714408227E+00
6.2356716642E+00 0.0000000000E+00 7.3987570518E+00
2.6061457645E+00 0.0000000000E+00 6.0881213699E+00
1.1001404244E+01 0.0000000000E+00 2.7695881483E+00
1.7349255021E+01 0.0000000000E+00 9.6101299083E+00
9.9085759447E+00 0.0000000000E+00 8.0170859712E+00
xred 9.1016027776E-01 9.1016027776E-01 2.0536759266E-01
6.5850910895E-01 6.5850910895E-01 3.1408356554E-01
1.6345546166E-01 1.6345546166E-01 1.0907386264E-01
8.2627521969E-01 8.2627521969E-01 4.3558864368E-01
8.9839722243E-02 8.9839722243E-02 7.9463240734E-01
3.4149089105E-01 3.4149089105E-01 6.8591643446E-01
1.7372478031E-01 1.7372478031E-01 5.6441135632E-01
4.9606408362E-01 4.9606408362E-01 2.5676015773E-01
8.3654453834E-01 8.3654453834E-01 8.9092613736E-01
5.0393591638E-01 5.0393591638E-01 7.4323984227E-01
znucl 31.00000 8.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Parallel eigensolvers in plane-wave Density Functional Theory
- A. Levitt and M. Torrent, Computer Phys. Comm. 187, 98-105 (2015).
- Comment: in case Chebyshev Filtering algorithm is used (wfoptalg=1/111).
- Strong suggestion to cite this paper in your publications.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#levitt2015
-
- [2] 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
-
- [3] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [4] 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
-
- [5] 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
-
- [6] 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= 12.4 wall= 12.4
================================================================================
Calculation completed.
.Delivered 4 WARNINGs and 0 COMMENTs to log file.
+Overall time at end (sec) : cpu= 49.5 wall= 49.7
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