scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/v4/Refs/t06.abo

1818 lines
88 KiB
Plaintext
Raw Permalink Blame History

.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 19h09 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v4_t06/t06.abi
- output file -> t06.abo
- root for input files -> t06i
- root for output files -> t06o
DATASET 1 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 1
mpw = 129 nfft = 2880 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 19440
================================================================================
P This job should need less than 6.469 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.014 Mbytes ; DEN or POT disk file : 0.150 Mbytes.
================================================================================
DATASET 2 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 1
mpw = 161 nfft = 2880 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 19440
================================================================================
P This job should need less than 6.473 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.017 Mbytes ; DEN or POT disk file : 0.150 Mbytes.
================================================================================
DATASET 3 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 1
mpw = 229 nfft = 4320 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 19440
================================================================================
P This job should need less than 6.521 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.150 Mbytes.
================================================================================
DATASET 4 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 20 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 1
mpw = 291 nfft = 5760 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 19440
================================================================================
P This job should need less than 6.642 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.029 Mbytes ; DEN or POT disk file : 0.150 Mbytes.
================================================================================
DATASET 5 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 1
mpw = 357 nfft = 6912 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 19440
================================================================================
P This job should need less than 6.817 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.035 Mbytes ; DEN or POT disk file : 0.150 Mbytes.
================================================================================
DATASET 6 : space group Pm m m (# 47); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 6 mffmem = 1 mkmem = 1
mpw = 419 nfft = 8640 nkpt = 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 19440
================================================================================
P This job should need less than 7.061 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.040 Mbytes ; DEN or POT disk file : 0.150 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 3.0000000000E+00 3.5000000000E+00 4.0000000000E+00 Bohr
amu 1.59994000E+01
diemac 1.00000000E+00
diemix 3.33333333E-01
ecut1 8.00000000E+00 Hartree
ecut2 1.00000000E+01 Hartree
ecut3 1.20000000E+01 Hartree
ecut4 1.40000000E+01 Hartree
ecut5 1.60000000E+01 Hartree
ecut6 1.80000000E+01 Hartree
enunit 2
- fftalg 512
istwfk 1
ixc 2
jdtset 1 2 3 4 5 6
kptopt 0
P mkmem 1
natom 1
nband 6
ndtset 6
ngfft1 12 15 16
ngfft2 12 15 16
ngfft3 15 16 18
ngfft4 16 18 20
ngfft5 16 18 24
ngfft6 18 20 24
ngfftdg 24 27 30
nkpt 1
nline 5
nsym 8
ntime 5
ntypat 1
occ 2.000000 2.000000 2.000000 0.000000 0.000000 0.000000
occopt 7
pawecutdg 3.40000000E+01 Hartree
pawmixdg 1
pawoptmix 1
prtwf 0
rprim 1.4000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.4000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.4000000000E+00
spgroup 47
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
toldfe 1.00000000E-08 Hartree
tsmear 2.00000000E-02 Hartree
typat 1
useylm 1
znucl 8.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 1, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 129, }
cutoff_energies: {ecut: 8.0, pawecutdg: 34.0, }
electrons: {nelect: 6.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.2000000 0.0000000 0.0000000 G(1)= 0.2380952 0.0000000 0.0000000
R(2)= 0.0000000 4.9000000 0.0000000 G(2)= 0.0000000 0.2040816 0.0000000
R(3)= 0.0000000 0.0000000 5.6000000 G(3)= 0.0000000 0.0000000 0.1785714
Unit cell volume ucvol= 1.1524800E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 16
ecut(hartree)= 8.000 => boxcut(ratio)= 2.24399
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 10.071025 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 27 30
ecut(hartree)= 34.000 => boxcut(ratio)= 2.02150
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.paw
- Paw atomic data for element O - Generated by AtomPAW (N. Holzwarth)
- 8.00000 6.00000 20040423 znucl, zion, pspdat
7 7 1 0 350 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw2
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.41000000
2 radial meshes are used:
- mesh 1: r(i)=AA*exp(BB*(i-2)), size= 350 , AA= 0.72362E-05 BB= 0.35000E-01
- mesh 2: r(i)=step*(i-1), size= 566 , step= 0.25000E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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 1
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
5.36358311E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 129.000 129.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 30, nline: 5, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -15.391243288654 -1.539E+01 2.835E-03 4.019E+01
ETOT 2 -15.290210330566 1.010E-01 8.674E-07 7.511E+00
ETOT 3 -15.271528756145 1.868E-02 1.041E-03 3.895E+00
ETOT 4 -15.271073275062 4.555E-04 8.568E-07 3.103E+00
ETOT 5 -15.270781738063 2.915E-04 5.039E-05 2.359E+00
ETOT 6 -15.269161690242 1.620E-03 1.730E-05 9.038E-01
ETOT 7 -15.268450266526 7.114E-04 6.193E-06 1.392E-02
ETOT 8 -15.268439383100 1.088E-05 1.397E-07 4.188E-03
ETOT 9 -15.268436200768 3.182E-06 1.717E-07 5.007E-04
ETOT 10 -15.268435837794 3.630E-07 3.368E-09 5.477E-05
ETOT 11 -15.268435795887 4.191E-08 7.430E-10 6.520E-08
ETOT 12 -15.268435795877 1.074E-11 9.775E-13 4.327E-08
ETOT 13 -15.268435795824 5.303E-11 1.478E-12 1.746E-09
At SCF step 13, etot is converged :
for the second time, diff in etot= 5.303E-11 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.39065082E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.74084609E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.88984905E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.2000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 4.9000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.6000000, ]
lattice_lengths: [ 4.20000, 4.90000, 5.60000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1524800E+02
convergence: {deltae: 5.303E-11, res2: 1.746E-09, residm: 1.478E-12, diffor: null, }
etotal : -1.52684358E+01
entropy : 0.00000000E+00
fermie : -8.51426847E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.39065082E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 7.74084609E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.88984905E-03, ]
pressure_GPa: -2.0616E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.41000 4.11380181
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.122402310492472
Compensation charge over fine fft grid = 0.122395882031568
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
0.10864 0.05488 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.05488 0.05894 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.78811 0.00000 0.00000 0.06405 0.00000 0.00000
0.00000 0.00000 0.00000 -0.78526 0.00000 0.00000 0.06559 0.00000
0.00000 0.00000 0.00000 0.00000 -0.79155 0.00000 0.00000 0.06205
0.00000 0.00000 0.06405 0.00000 0.00000 -1.25331 0.00000 0.00000
0.00000 0.00000 0.00000 0.06559 0.00000 0.00000 -1.25013 0.00000
0.00000 0.00000 0.00000 0.00000 0.06205 0.00000 0.00000 -1.25674
Total pseudopotential strength Dij (eV):
2.95617 1.49325 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.49325 1.60386 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -21.44559 0.00000 0.00000 1.74284 0.00000 0.00000
0.00000 0.00000 0.00000 -21.36813 0.00000 0.00000 1.78486 0.00000
0.00000 0.00000 0.00000 0.00000 -21.53914 0.00000 0.00000 1.68847
0.00000 0.00000 1.74284 0.00000 0.00000 -34.10436 0.00000 0.00000
0.00000 0.00000 0.00000 1.78486 0.00000 0.00000 -34.01790 0.00000
0.00000 0.00000 0.00000 0.00000 1.68847 0.00000 0.00000 -34.19762
Augmentation waves occupancies Rhoij:
1.88057 0.02834 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.02834 0.00043 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.97002 0.00000 0.00000 0.15853 0.00000 0.00000
0.00000 0.00000 0.00000 1.44703 0.00000 0.00000 0.20734 0.00000
0.00000 0.00000 0.00000 0.00000 0.56934 0.00000 0.00000 0.07749
0.00000 0.00000 0.15853 0.00000 0.00000 0.02591 0.00000 0.00000
0.00000 0.00000 0.00000 0.20734 0.00000 0.00000 0.02971 0.00000
0.00000 0.00000 0.00000 0.00000 0.07749 0.00000 0.00000 0.01055
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 51.194E-14; max= 14.783E-13
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.500000000000 4.000000000000 bohr
= 1.587531625770 1.852120230065 2.116708834360 angstroms
prteigrs : about to open file t06o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.08514 Average Vxc (hartree)= -0.31028
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.87704 -0.15862 -0.09197 -0.07832 0.14447 0.54495
occupation numbers for kpt# 1
2.00000 2.00000 1.37069 0.62931 0.00000 0.00000
Fermi (or HOMO) energy (eV) = -2.31685 Average Vxc (eV)= -8.44328
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-23.86558 -4.31614 -2.50261 -2.13110 3.93123 14.82872
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 7.94896493777432E+00
hartree : 4.09254910203180E+00
xc : -3.08623103822957E+00
Ewald energy : -1.02694599429949E+01
psp_core : 4.65394896970391E-01
local_psp : -1.24590452833193E+01
spherical_terms : -1.94051882995851E+00
internal : -1.52483461577258E+01
'-kT*entropy' : -2.00858823268540E-02
total_energy : -1.52684320400526E+01
total_energy_eV : -4.15475165182195E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.24666521502214E+00
Ewald energy : -1.02694599429949E+01
psp_core : 4.65394896970391E-01
xc_dc : -3.13659303434977E+00
spherical_terms : -6.10266181002834E-02
internal : -1.52483499134967E+01
'-kT*entropy' : -2.00858823268540E-02
total_energy_dc : -1.52684357958235E+01
total_energy_dc_eV : -4.15475267381919E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.39065082E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 7.74084609E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.88984905E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.0616E+02 GPa]
- sigma(1 1)= 2.46861428E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.27743516E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.43864302E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 1, nkpt: 1, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 161, }
cutoff_energies: {ecut: 10.0, pawecutdg: 34.0, }
electrons: {nelect: 6.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.2000000 0.0000000 0.0000000 G(1)= 0.2380952 0.0000000 0.0000000
R(2)= 0.0000000 4.9000000 0.0000000 G(2)= 0.0000000 0.2040816 0.0000000
R(3)= 0.0000000 0.0000000 5.6000000 G(3)= 0.0000000 0.0000000 0.1785714
Unit cell volume ucvol= 1.1524800E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 15 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.00709
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 27 30
ecut(hartree)= 34.000 => boxcut(ratio)= 2.02150
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.paw
- Paw atomic data for element O - Generated by AtomPAW (N. Holzwarth)
- 8.00000 6.00000 20040423 znucl, zion, pspdat
7 7 1 0 350 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw2
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.41000000
2 radial meshes are used:
- mesh 1: r(i)=AA*exp(BB*(i-2)), size= 350 , AA= 0.72362E-05 BB= 0.35000E-01
- mesh 2: r(i)=step*(i-1), size= 566 , step= 0.25000E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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 1
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 161.000 161.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 30, nline: 5, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -15.548378762272 -1.555E+01 2.272E-02 3.225E+01
ETOT 2 -15.489933374980 5.845E-02 1.364E-06 1.110E+01
ETOT 3 -15.465394924425 2.454E-02 1.038E-03 5.249E-01
ETOT 4 -15.465052140980 3.428E-04 9.908E-06 1.140E-01
ETOT 5 -15.465020162517 3.198E-05 4.956E-06 2.667E-03
ETOT 6 -15.465013613293 6.549E-06 5.510E-07 1.221E-03
ETOT 7 -15.465012642651 9.706E-07 9.264E-09 6.455E-04
ETOT 8 -15.465011983965 6.587E-07 9.490E-09 3.913E-05
ETOT 9 -15.465011875510 1.085E-07 4.458E-09 4.584E-07
ETOT 10 -15.465011875664 -1.535E-10 1.320E-11 2.557E-07
ETOT 11 -15.465011875365 2.994E-10 1.301E-12 9.031E-09
At SCF step 11, etot is converged :
for the second time, diff in etot= 2.994E-10 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.72866635E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.79119541E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.01773250E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.2000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 4.9000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.6000000, ]
lattice_lengths: [ 4.20000, 4.90000, 5.60000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1524800E+02
convergence: {deltae: 2.994E-10, res2: 9.031E-09, residm: 1.301E-12, diffor: null, }
etotal : -1.54650119E+01
entropy : 0.00000000E+00
fermie : -1.21190891E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 9.72866635E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.79119541E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.01773250E-03, ]
pressure_GPa: -1.7199E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.41000 4.14555544
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.157446118501530
Compensation charge over fine fft grid = 0.157442552819891
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
0.10500 0.05961 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.05961 0.05696 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.77382 0.00000 0.00000 0.06333 0.00000 0.00000
0.00000 0.00000 0.00000 -0.77424 0.00000 0.00000 0.06323 0.00000
0.00000 0.00000 0.00000 0.00000 -0.78352 0.00000 0.00000 0.05839
0.00000 0.00000 0.06333 0.00000 0.00000 -1.24511 0.00000 0.00000
0.00000 0.00000 0.00000 0.06323 0.00000 0.00000 -1.24583 0.00000
0.00000 0.00000 0.00000 0.00000 0.05839 0.00000 0.00000 -1.25523
Total pseudopotential strength Dij (eV):
2.85726 1.62210 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.62210 1.54986 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -21.05664 0.00000 0.00000 1.72332 0.00000 0.00000
0.00000 0.00000 0.00000 -21.06812 0.00000 0.00000 1.72067 0.00000
0.00000 0.00000 0.00000 0.00000 -21.32079 0.00000 0.00000 1.58877
0.00000 0.00000 1.72332 0.00000 0.00000 -33.88130 0.00000 0.00000
0.00000 0.00000 0.00000 1.72067 0.00000 0.00000 -33.90069 0.00000
0.00000 0.00000 0.00000 0.00000 1.58877 0.00000 0.00000 -34.15650
Augmentation waves occupancies Rhoij:
1.87251 0.01731 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.01731 0.00016 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.66390 0.00000 0.00000 0.18100 0.00000 0.00000
0.00000 0.00000 0.00000 1.48344 0.00000 0.00000 0.19668 0.00000
0.00000 0.00000 0.00000 0.00000 0.15049 0.00000 0.00000 0.01826
0.00000 0.00000 0.18100 0.00000 0.00000 0.01969 0.00000 0.00000
0.00000 0.00000 0.00000 0.19668 0.00000 0.00000 0.02608 0.00000
0.00000 0.00000 0.00000 0.00000 0.01826 0.00000 0.00000 0.00222
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 47.932E-14; max= 13.011E-13
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.500000000000 4.000000000000 bohr
= 1.587531625770 1.852120230065 2.116708834360 angstroms
prteigrs : about to open file t06o_DS2_EIG
Fermi (or HOMO) energy (hartree) = -0.12119 Average Vxc (hartree)= -0.30998
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.85782 -0.15463 -0.14214 -0.10116 0.14835 0.54653
occupation numbers for kpt# 1
2.00000 1.98196 1.86144 0.15660 0.00000 0.00000
Fermi (or HOMO) energy (eV) = -3.29777 Average Vxc (eV)= -8.43511
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-23.34246 -4.20780 -3.86777 -2.75263 4.03683 14.87187
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 8.02941201644068E+00
hartree : 4.23524828212229E+00
xc : -3.12840169042592E+00
Ewald energy : -1.02694599429949E+01
psp_core : 4.65394896970391E-01
local_psp : -1.27040926792057E+01
spherical_terms : -2.08454521656716E+00
internal : -1.54564443336603E+01
'-kT*entropy' : -8.59356075369140E-03
total_energy : -1.54650378944140E+01
total_energy_eV : -4.20825082554346E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.30253990805074E+00
Ewald energy : -1.02694599429949E+01
psp_core : 4.65394896970391E-01
xc_dc : -3.26551753380937E+00
spherical_terms : -8.42958267262146E-02
internal : -1.54564183146108E+01
'-kT*entropy' : -8.59356075369140E-03
total_energy_dc : -1.54650118753645E+01
total_energy_dc_eV : -4.20824374540002E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 9.72866635E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.79119541E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.01773250E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.7199E+02 GPa]
- sigma(1 1)= 2.86227198E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.21197904E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.47626762E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 1, nkpt: 1, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 229, }
cutoff_energies: {ecut: 12.0, pawecutdg: 34.0, }
electrons: {nelect: 6.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.2000000 0.0000000 0.0000000 G(1)= 0.2380952 0.0000000 0.0000000
R(2)= 0.0000000 4.9000000 0.0000000 G(2)= 0.0000000 0.2040816 0.0000000
R(3)= 0.0000000 0.0000000 5.6000000 G(3)= 0.0000000 0.0000000 0.1785714
Unit cell volume ucvol= 1.1524800E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 16 18
ecut(hartree)= 12.000 => boxcut(ratio)= 2.06124
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 27 30
ecut(hartree)= 34.000 => boxcut(ratio)= 2.02150
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.paw
- Paw atomic data for element O - Generated by AtomPAW (N. Holzwarth)
- 8.00000 6.00000 20040423 znucl, zion, pspdat
7 7 1 0 350 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw2
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.41000000
2 radial meshes are used:
- mesh 1: r(i)=AA*exp(BB*(i-2)), size= 350 , AA= 0.72362E-05 BB= 0.35000E-01
- mesh 2: r(i)=step*(i-1), size= 566 , step= 0.25000E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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 1
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 229.000 229.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 17, nstep: 30, nline: 5, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -15.671859667875 -1.567E+01 5.892E-02 2.861E+01
ETOT 2 -15.649584681122 2.227E-02 8.069E-07 8.687E+00
ETOT 3 -15.641481901526 8.103E-03 2.090E-04 1.766E+00
ETOT 4 -15.640643943335 8.380E-04 1.038E-05 5.854E-01
ETOT 5 -15.640370892715 2.731E-04 1.587E-05 8.346E-03
ETOT 6 -15.640368064000 2.829E-06 5.361E-07 8.648E-03
ETOT 7 -15.640362135859 5.928E-06 3.443E-08 1.191E-04
ETOT 8 -15.640361968556 1.673E-07 4.496E-09 1.128E-05
ETOT 9 -15.640361960963 7.593E-09 5.793E-11 2.330E-06
ETOT 10 -15.640361959016 1.947E-09 2.965E-11 1.799E-07
At SCF step 10, etot is converged :
for the second time, diff in etot= 1.947E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.95613575E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.39647188E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.10831996E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.2000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 4.9000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.6000000, ]
lattice_lengths: [ 4.20000, 4.90000, 5.60000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1524800E+02
convergence: {deltae: 1.947E-09, res2: 1.799E-07, residm: 2.965E-11, diffor: null, }
etotal : -1.56403620E+01
entropy : 0.00000000E+00
fermie : -1.32279831E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 6.95613575E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.39647188E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.10831996E-03, ]
pressure_GPa: -1.1240E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.41000 4.18909468
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.208122171046927
Compensation charge over fine fft grid = 0.208114309358228
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
0.09990 0.06708 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.06708 0.05615 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.75983 0.00000 0.00000 0.05993 0.00000 0.00000
0.00000 0.00000 0.00000 -0.75833 0.00000 0.00000 0.06069 0.00000
0.00000 0.00000 0.00000 0.00000 -0.76701 0.00000 0.00000 0.05660
0.00000 0.00000 0.05993 0.00000 0.00000 -1.23945 0.00000 0.00000
0.00000 0.00000 0.00000 0.06069 0.00000 0.00000 -1.23801 0.00000
0.00000 0.00000 0.00000 0.00000 0.05660 0.00000 0.00000 -1.24653
Total pseudopotential strength Dij (eV):
2.71844 1.82522 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.82522 1.52795 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -20.67601 0.00000 0.00000 1.63072 0.00000 0.00000
0.00000 0.00000 0.00000 -20.63522 0.00000 0.00000 1.65134 0.00000
0.00000 0.00000 0.00000 0.00000 -20.87151 0.00000 0.00000 1.54019
0.00000 0.00000 1.63072 0.00000 0.00000 -33.72709 0.00000 0.00000
0.00000 0.00000 0.00000 1.65134 0.00000 0.00000 -33.68807 0.00000
0.00000 0.00000 0.00000 0.00000 1.54019 0.00000 0.00000 -33.91989
Augmentation waves occupancies Rhoij:
1.83431 0.00974 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00974 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.53936 0.00000 0.00000 0.12931 0.00000 0.00000
0.00000 0.00000 0.00000 1.72630 0.00000 0.00000 0.15121 0.00000
0.00000 0.00000 0.00000 0.00000 0.44734 0.00000 0.00000 0.03165
0.00000 0.00000 0.12931 0.00000 0.00000 0.01086 0.00000 0.00000
0.00000 0.00000 0.00000 0.15121 0.00000 0.00000 0.01324 0.00000
0.00000 0.00000 0.00000 0.00000 0.03165 0.00000 0.00000 0.00224
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 94.833E-13; max= 29.652E-12
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.500000000000 4.000000000000 bohr
= 1.587531625770 1.852120230065 2.116708834360 angstroms
prteigrs : about to open file t06o_DS3_EIG
Fermi (or HOMO) energy (hartree) = -0.13228 Average Vxc (hartree)= -0.30843
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.82330 -0.16963 -0.14431 -0.12045 0.15321 0.54403
occupation numbers for kpt# 1
2.00000 1.99173 1.60522 0.40305 0.00000 0.00000
Fermi (or HOMO) energy (eV) = -3.59952 Average Vxc (eV)= -8.39287
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-22.40310 -4.61581 -3.92700 -3.27773 4.16917 14.80375
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 8.27236281670485E+00
hartree : 4.42083967999422E+00
xc : -3.16376338966492E+00
Ewald energy : -1.02694599429949E+01
psp_core : 4.65394896970391E-01
local_psp : -1.30734443818563E+01
spherical_terms : -2.27617408907063E+00
internal : -1.56242444099173E+01
'-kT*entropy' : -1.61558281091568E-02
total_energy : -1.56404002380264E+01
total_energy_eV : -4.25596934600973E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.26465671228540E+00
Ewald energy : -1.02694599429949E+01
psp_core : 4.65394896970391E-01
xc_dc : -3.43964499914898E+00
spherical_terms : -1.15839373447785E-01
internal : -1.56242061309067E+01
'-kT*entropy' : -1.61558281091568E-02
total_energy_dc : -1.56403619590158E+01
total_energy_dc_eV : -4.25595892976121E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 6.95613575E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.39647188E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.10831996E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.1240E+02 GPa]
- sigma(1 1)= 2.04656545E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.05066250E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.20289044E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 1, nkpt: 1, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 291, }
cutoff_energies: {ecut: 14.0, pawecutdg: 34.0, }
electrons: {nelect: 6.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.2000000 0.0000000 0.0000000 G(1)= 0.2380952 0.0000000 0.0000000
R(2)= 0.0000000 4.9000000 0.0000000 G(2)= 0.0000000 0.2040816 0.0000000
R(3)= 0.0000000 0.0000000 5.6000000 G(3)= 0.0000000 0.0000000 0.1785714
Unit cell volume ucvol= 1.1524800E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 18 20
ecut(hartree)= 14.000 => boxcut(ratio)= 2.12038
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 27 30
ecut(hartree)= 34.000 => boxcut(ratio)= 2.02150
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.paw
- Paw atomic data for element O - Generated by AtomPAW (N. Holzwarth)
- 8.00000 6.00000 20040423 znucl, zion, pspdat
7 7 1 0 350 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw2
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.41000000
2 radial meshes are used:
- mesh 1: r(i)=AA*exp(BB*(i-2)), size= 350 , AA= 0.72362E-05 BB= 0.35000E-01
- mesh 2: r(i)=step*(i-1), size= 566 , step= 0.25000E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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 1
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 291.000 291.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 17, nstep: 30, nline: 5, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -15.719690742641 -1.572E+01 6.420E-02 2.780E+01
ETOT 2 -15.728699048560 -9.008E-03 1.742E-07 7.091E+00
ETOT 3 -15.723860138265 4.839E-03 2.702E-04 3.379E+00
ETOT 4 -15.722085389664 1.775E-03 9.429E-06 7.005E-01
ETOT 5 -15.721895354574 1.900E-04 2.762E-05 8.547E-02
ETOT 6 -15.721834788223 6.057E-05 2.802E-07 2.231E-02
ETOT 7 -15.721817334797 1.745E-05 1.438E-07 8.789E-04
ETOT 8 -15.721816669983 6.648E-07 7.336E-09 3.587E-05
ETOT 9 -15.721816639224 3.076E-08 1.026E-09 7.119E-06
ETOT 10 -15.721816633843 5.381E-09 3.569E-11 7.829E-08
ETOT 11 -15.721816633764 7.824E-11 5.428E-12 7.223E-09
At SCF step 11, etot is converged :
for the second time, diff in etot= 7.824E-11 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.62590912E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.50640203E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.04220039E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.2000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 4.9000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.6000000, ]
lattice_lengths: [ 4.20000, 4.90000, 5.60000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1524800E+02
convergence: {deltae: 7.824E-11, res2: 7.223E-09, residm: 5.428E-12, diffor: null, }
etotal : -1.57218166E+01
entropy : 0.00000000E+00
fermie : -1.37585975E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.62590912E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.50640203E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.04220039E-04, ]
pressure_GPa: -7.7834E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.41000 4.19100081
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.234811965056903
Compensation charge over fine fft grid = 0.234806121577170
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
0.09866 0.07060 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.07060 0.05680 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.75215 0.00000 0.00000 0.05813 0.00000 0.00000
0.00000 0.00000 0.00000 -0.75022 0.00000 0.00000 0.05903 0.00000
0.00000 0.00000 0.00000 0.00000 -0.75877 0.00000 0.00000 0.05524
0.00000 0.00000 0.05813 0.00000 0.00000 -1.23566 0.00000 0.00000
0.00000 0.00000 0.00000 0.05903 0.00000 0.00000 -1.23382 0.00000
0.00000 0.00000 0.00000 0.00000 0.05524 0.00000 0.00000 -1.24205
Total pseudopotential strength Dij (eV):
2.68481 1.92121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.92121 1.54568 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -20.46716 0.00000 0.00000 1.58174 0.00000 0.00000
0.00000 0.00000 0.00000 -20.41463 0.00000 0.00000 1.60627 0.00000
0.00000 0.00000 0.00000 0.00000 -20.64730 0.00000 0.00000 1.50324
0.00000 0.00000 1.58174 0.00000 0.00000 -33.62395 0.00000 0.00000
0.00000 0.00000 0.00000 1.60627 0.00000 0.00000 -33.57401 0.00000
0.00000 0.00000 0.00000 0.00000 1.50324 0.00000 0.00000 -33.79799
Augmentation waves occupancies Rhoij:
1.80807 0.00816 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00816 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.55862 0.00000 0.00000 0.09554 0.00000 0.00000
0.00000 0.00000 0.00000 1.81791 0.00000 0.00000 0.11801 0.00000
0.00000 0.00000 0.00000 0.00000 0.55257 0.00000 0.00000 0.02287
0.00000 0.00000 0.09554 0.00000 0.00000 0.00586 0.00000 0.00000
0.00000 0.00000 0.00000 0.11801 0.00000 0.00000 0.00766 0.00000
0.00000 0.00000 0.00000 0.00000 0.02287 0.00000 0.00000 0.00095
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 20.361E-13; max= 54.281E-13
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.500000000000 4.000000000000 bohr
= 1.587531625770 1.852120230065 2.116708834360 angstroms
prteigrs : about to open file t06o_DS4_EIG
Fermi (or HOMO) energy (hartree) = -0.13759 Average Vxc (hartree)= -0.30798
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.80788 -0.17247 -0.14817 -0.12731 0.15591 0.54332
occupation numbers for kpt# 1
2.00000 1.98636 1.54598 0.46766 0.00000 0.00000
Fermi (or HOMO) energy (eV) = -3.74390 Average Vxc (eV)= -8.38047
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-21.98346 -4.69308 -4.03204 -3.46441 4.24255 14.78440
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 8.38021830109366E+00
hartree : 4.50201480283449E+00
xc : -3.18015441304507E+00
Ewald energy : -1.02694599429949E+01
psp_core : 4.65394896970391E-01
local_psp : -1.32255651573290E+01
spherical_terms : -2.37653421755751E+00
internal : -1.57040857300280E+01
'-kT*entropy' : -1.77322035881666E-02
total_energy : -1.57218179336161E+01
total_energy_eV : -4.27812422768661E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.24695164384008E+00
Ewald energy : -1.02694599429949E+01
psp_core : 4.65394896970391E-01
xc_dc : -3.51549681954087E+00
spherical_terms : -1.37570920770749E-01
internal : -1.57040844301762E+01
'-kT*entropy' : -1.77322035881666E-02
total_energy_dc : -1.57218166337644E+01
total_energy_dc_eV : -4.27812387397895E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.62590912E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.50640203E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.04220039E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.7834E+01 GPa]
- sigma(1 1)= 1.65519933E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.43198704E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.36609665E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 1, nkpt: 1, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 357, }
cutoff_energies: {ecut: 16.0, pawecutdg: 34.0, }
electrons: {nelect: 6.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.2000000 0.0000000 0.0000000 G(1)= 0.2380952 0.0000000 0.0000000
R(2)= 0.0000000 4.9000000 0.0000000 G(2)= 0.0000000 0.2040816 0.0000000
R(3)= 0.0000000 0.0000000 5.6000000 G(3)= 0.0000000 0.0000000 0.1785714
Unit cell volume ucvol= 1.1524800E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 18 24
ecut(hartree)= 16.000 => boxcut(ratio)= 2.04010
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 27 30
ecut(hartree)= 34.000 => boxcut(ratio)= 2.02150
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.paw
- Paw atomic data for element O - Generated by AtomPAW (N. Holzwarth)
- 8.00000 6.00000 20040423 znucl, zion, pspdat
7 7 1 0 350 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw2
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.41000000
2 radial meshes are used:
- mesh 1: r(i)=AA*exp(BB*(i-2)), size= 350 , AA= 0.72362E-05 BB= 0.35000E-01
- mesh 2: r(i)=step*(i-1), size= 566 , step= 0.25000E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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 1
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 357.000 357.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 17, nstep: 30, nline: 5, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -15.803630200900 -1.580E+01 6.137E-02 2.575E+01
ETOT 2 -15.787185641382 1.644E-02 1.651E-07 8.886E+00
ETOT 3 -15.781538150555 5.647E-03 1.870E-04 4.244E+00
ETOT 4 -15.779195438631 2.343E-03 2.368E-05 7.553E-01
ETOT 5 -15.778765201665 4.302E-04 1.465E-05 9.283E-03
ETOT 6 -15.778760591273 4.610E-06 3.403E-07 9.837E-03
ETOT 7 -15.778753744827 6.846E-06 7.053E-08 9.358E-06
ETOT 8 -15.778753744028 7.982E-10 5.577E-10 8.645E-06
ETOT 9 -15.778753738480 5.548E-09 5.991E-11 1.942E-06
At SCF step 9, etot is converged :
for the second time, diff in etot= 5.548E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.47795932E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.02554857E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.21249772E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.2000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 4.9000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.6000000, ]
lattice_lengths: [ 4.20000, 4.90000, 5.60000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1524800E+02
convergence: {deltae: 5.548E-09, res2: 1.942E-06, residm: 5.991E-11, diffor: null, }
etotal : -1.57787537E+01
entropy : 0.00000000E+00
fermie : -1.39636441E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.47795932E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.02554857E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.21249772E-04, ]
pressure_GPa: -5.1849E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.41000 4.18097613
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.253285692611928
Compensation charge over fine fft grid = 0.253247256565321
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
0.09872 0.07283 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.07283 0.05789 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.74593 0.00000 0.00000 0.05695 0.00000 0.00000
0.00000 0.00000 0.00000 -0.74442 0.00000 0.00000 0.05766 0.00000
0.00000 0.00000 0.00000 0.00000 -0.75374 0.00000 0.00000 0.05377
0.00000 0.00000 0.05695 0.00000 0.00000 -1.23198 0.00000 0.00000
0.00000 0.00000 0.00000 0.05766 0.00000 0.00000 -1.23060 0.00000
0.00000 0.00000 0.00000 0.00000 0.05377 0.00000 0.00000 -1.23955
Total pseudopotential strength Dij (eV):
2.68617 1.98190 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.98190 1.57531 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -20.29789 0.00000 0.00000 1.54972 0.00000 0.00000
0.00000 0.00000 0.00000 -20.25663 0.00000 0.00000 1.56893 0.00000
0.00000 0.00000 0.00000 0.00000 -20.51024 0.00000 0.00000 1.46319
0.00000 0.00000 1.54972 0.00000 0.00000 -33.52389 0.00000 0.00000
0.00000 0.00000 0.00000 1.56893 0.00000 0.00000 -33.48631 0.00000
0.00000 0.00000 0.00000 0.00000 1.46319 0.00000 0.00000 -33.72999
Augmentation waves occupancies Rhoij:
1.78790 0.00798 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00798 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.70425 0.00000 0.00000 0.06297 0.00000 0.00000
0.00000 0.00000 0.00000 1.89351 0.00000 0.00000 0.08392 0.00000
0.00000 0.00000 0.00000 0.00000 0.48204 0.00000 0.00000 0.01361
0.00000 0.00000 0.06297 0.00000 0.00000 0.00233 0.00000 0.00000
0.00000 0.00000 0.00000 0.08392 0.00000 0.00000 0.00372 0.00000
0.00000 0.00000 0.00000 0.00000 0.01361 0.00000 0.00000 0.00038
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.479E-12; max= 59.908E-12
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.500000000000 4.000000000000 bohr
= 1.587531625770 1.852120230065 2.116708834360 angstroms
prteigrs : about to open file t06o_DS5_EIG
Fermi (or HOMO) energy (hartree) = -0.13964 Average Vxc (hartree)= -0.30794
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.79892 -0.17514 -0.15187 -0.12772 0.15787 0.54361
occupation numbers for kpt# 1
2.00000 1.98794 1.61280 0.39925 0.00000 0.00000
Fermi (or HOMO) energy (eV) = -3.79970 Average Vxc (eV)= -8.37960
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-21.73976 -4.76581 -4.13246 -3.47531 4.29586 14.79233
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 8.43799854892499E+00
hartree : 4.54997845437378E+00
xc : -3.19172862453327E+00
Ewald energy : -1.02694599429949E+01
psp_core : 4.65394896970391E-01
local_psp : -1.33064612256890E+01
spherical_terms : -2.44845309539982E+00
internal : -1.57627309883478E+01
'-kT*entropy' : -1.61566029367668E-02
total_energy : -1.57788875912846E+01
total_energy_eV : -4.29365367130236E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.24193131851672E+00
Ewald energy : -1.02694599429949E+01
psp_core : 4.65394896970391E-01
xc_dc : -3.55969291391814E+00
spherical_terms : -1.56907857083878E-01
internal : -1.57625971355432E+01
'-kT*entropy' : -1.61566029367668E-02
total_energy_dc : -1.57787537384800E+01
total_energy_dc_eV : -4.29361724810189E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.47795932E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.02554857E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.21249772E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.1849E+01 GPa]
- sigma(1 1)= 1.61167100E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 8.90146970E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -6.50939193E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 1, nkpt: 1, mband: 6, nsppol: 1, nspinor: 1, nspden: 1, mpw: 419, }
cutoff_energies: {ecut: 18.0, pawecutdg: 34.0, }
electrons: {nelect: 6.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 2.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.2000000 0.0000000 0.0000000 G(1)= 0.2380952 0.0000000 0.0000000
R(2)= 0.0000000 4.9000000 0.0000000 G(2)= 0.0000000 0.2040816 0.0000000
R(3)= 0.0000000 0.0000000 5.6000000 G(3)= 0.0000000 0.0000000 0.1785714
Unit cell volume ucvol= 1.1524800E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 20 24
ecut(hartree)= 18.000 => boxcut(ratio)= 2.13714
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 27 30
ecut(hartree)= 34.000 => boxcut(ratio)= 2.02150
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/8o.paw
- Paw atomic data for element O - Generated by AtomPAW (N. Holzwarth)
- 8.00000 6.00000 20040423 znucl, zion, pspdat
7 7 1 0 350 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw2
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.41000000
2 radial meshes are used:
- mesh 1: r(i)=AA*exp(BB*(i-2)), size= 350 , AA= 0.72362E-05 BB= 0.35000E-01
- mesh 2: r(i)=step*(i-1), size= 566 , step= 0.25000E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
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 1
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 419.000 419.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 17, nstep: 30, nline: 5, wfoptalg: 10, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -15.826970496480 -1.583E+01 3.565E-02 2.669E+01
ETOT 2 -15.812491501662 1.448E-02 1.328E-07 8.819E+00
ETOT 3 -15.806511064749 5.980E-03 1.087E-04 3.210E+00
ETOT 4 -15.804727772784 1.783E-03 1.102E-05 5.495E-01
ETOT 5 -15.804455894817 2.719E-04 1.369E-05 4.845E-02
ETOT 6 -15.804459598902 -3.704E-06 6.622E-07 5.784E-02
ETOT 7 -15.804415583167 4.402E-05 2.273E-07 2.377E-04
ETOT 8 -15.804415441097 1.421E-07 9.653E-10 1.844E-06
ETOT 9 -15.804415434633 6.464E-09 4.722E-10 4.282E-07
ETOT 10 -15.804415435421 -7.876E-10 7.659E-12 1.329E-06
At SCF step 10, etot is converged :
for the second time, diff in etot= 7.876E-10 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.25554070E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.11043664E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.10244669E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.2000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 4.9000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 5.6000000, ]
lattice_lengths: [ 4.20000, 4.90000, 5.60000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.1524800E+02
convergence: {deltae: -7.876E-10, res2: 1.329E-06, residm: 7.659E-12, diffor: null, }
etotal : -1.58044154E+01
entropy : 0.00000000E+00
fermie : -1.38685503E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.25554070E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -4.11043664E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.10244669E-03, ]
pressure_GPa: -3.6698E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, O]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.41000 4.17661430
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.262876138633152
Compensation charge over fine fft grid = 0.262862542340633
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
0.09893 0.07404 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.07404 0.05869 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.74277 0.00000 0.00000 0.05619 0.00000 0.00000
0.00000 0.00000 0.00000 -0.74117 0.00000 0.00000 0.05689 0.00000
0.00000 0.00000 0.00000 0.00000 -0.75077 0.00000 0.00000 0.05302
0.00000 0.00000 0.05619 0.00000 0.00000 -1.23014 0.00000 0.00000
0.00000 0.00000 0.00000 0.05689 0.00000 0.00000 -1.22861 0.00000
0.00000 0.00000 0.00000 0.00000 0.05302 0.00000 0.00000 -1.23792
Total pseudopotential strength Dij (eV):
2.69208 2.01462 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
2.01462 1.59708 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -20.21186 0.00000 0.00000 1.52905 0.00000 0.00000
0.00000 0.00000 0.00000 -20.16836 0.00000 0.00000 1.54817 0.00000
0.00000 0.00000 0.00000 0.00000 -20.42957 0.00000 0.00000 1.44269
0.00000 0.00000 1.52905 0.00000 0.00000 -33.47391 0.00000 0.00000
0.00000 0.00000 0.00000 1.54817 0.00000 0.00000 -33.43224 0.00000
0.00000 0.00000 0.00000 0.00000 1.44269 0.00000 0.00000 -33.68562
Augmentation waves occupancies Rhoij:
1.77635 0.00837 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00837 0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.73213 0.00000 0.00000 0.04635 0.00000 0.00000
0.00000 0.00000 0.00000 1.94907 0.00000 0.00000 0.05515 0.00000
0.00000 0.00000 0.00000 0.00000 0.47728 0.00000 0.00000 0.00931
0.00000 0.00000 0.04635 0.00000 0.00000 0.00124 0.00000 0.00000
0.00000 0.00000 0.00000 0.05515 0.00000 0.00000 0.00156 0.00000
0.00000 0.00000 0.00000 0.00000 0.00931 0.00000 0.00000 0.00018
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.361E-13; max= 76.593E-13
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 3.000000000000 3.500000000000 4.000000000000 bohr
= 1.587531625770 1.852120230065 2.116708834360 angstroms
prteigrs : about to open file t06o_DS6_EIG
Fermi (or HOMO) energy (hartree) = -0.13869 Average Vxc (hartree)= -0.30793
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.79408 -0.17706 -0.15100 -0.12655 0.15890 0.54342
occupation numbers for kpt# 1
2.00000 1.99334 1.61595 0.39071 0.00000 0.00000
Fermi (or HOMO) energy (eV) = -3.77382 Average Vxc (eV)= -8.37923
Eigenvalues ( eV ) for nkpt= 1 k points:
kpt# 1, nband= 6, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-21.60809 -4.81800 -4.10880 -3.44351 4.32390 14.78728
--- !EnergyTerms
iteration_state : {dtset: 6, }
comment : Components of total free energy in Hartree
kinetic : 8.47387021025073E+00
hartree : 4.57369793260234E+00
xc : -3.19665140311257E+00
Ewald energy : -1.02694599429949E+01
psp_core : 4.65394896970391E-01
local_psp : -1.33475503066485E+01
spherical_terms : -2.48785605092499E+00
internal : -1.57885546638575E+01
'-kT*entropy' : -1.58164515115907E-02
total_energy : -1.58043711153691E+01
total_energy_eV : -4.30058809086205E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -2.23454736875966E+00
Ewald energy : -1.02694599429949E+01
psp_core : 4.65394896970391E-01
xc_dc : -3.58181358006059E+00
spherical_terms : -1.68172989064522E-01
internal : -1.57885989839093E+01
'-kT*entropy' : -1.58164515115907E-02
total_energy_dc : -1.58044154354209E+01
total_energy_dc_eV : -4.30060015096146E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.25554070E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.11043664E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.10244669E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.6698E+01 GPa]
- sigma(1 1)= 1.54623320E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.20933201E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.24350959E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 3.0000000000E+00 3.5000000000E+00 4.0000000000E+00 Bohr
amu 1.59994000E+01
diemac 1.00000000E+00
diemix 3.33333333E-01
ecut1 8.00000000E+00 Hartree
ecut2 1.00000000E+01 Hartree
ecut3 1.20000000E+01 Hartree
ecut4 1.40000000E+01 Hartree
ecut5 1.60000000E+01 Hartree
ecut6 1.80000000E+01 Hartree
enunit 2
etotal1 -1.5268435796E+01
etotal2 -1.5465011875E+01
etotal3 -1.5640361959E+01
etotal4 -1.5721816634E+01
etotal5 -1.5778753738E+01
etotal6 -1.5804415435E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart5 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart6 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
istwfk 1
ixc 2
jdtset 1 2 3 4 5 6
kptopt 0
P mkmem 1
natom 1
nband 6
ndtset 6
ngfft1 12 15 16
ngfft2 12 15 16
ngfft3 15 16 18
ngfft4 16 18 20
ngfft5 16 18 24
ngfft6 18 20 24
ngfftdg 24 27 30
nkpt 1
nline 5
nsym 8
ntime 5
ntypat 1
occ1 2.000000 2.000000 1.370689 0.629311 0.000000 0.000000
occ2 2.000000 1.981959 1.861438 0.156602 0.000000 0.000000
occ3 2.000000 1.991732 1.605221 0.403047 0.000000 0.000000
occ4 2.000000 1.986356 1.545981 0.467664 0.000000 0.000000
occ5 2.000000 1.987944 1.612802 0.399254 0.000000 0.000000
occ6 2.000000 1.993340 1.615955 0.390706 0.000000 0.000000
occopt 7
pawecutdg 3.40000000E+01 Hartree
pawmixdg 1
pawoptmix 1
prtwf 0
rprim 1.4000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.4000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.4000000000E+00
spgroup 47
strten1 8.3906508194E-03 7.7408460905E-03 4.8898490494E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 9.7286663501E-03 2.7911954115E-03 5.0177325033E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 6.9561357503E-03 2.3964718791E-03 2.1083199620E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 5.6259091152E-03 1.5064020298E-03 8.0422003941E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 5.4779593228E-03 3.0255485657E-05 -2.2124977202E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 5.2555407029E-03 -4.1104366372E-04 -1.1024466890E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
toldfe 1.00000000E-08 Hartree
tsmear 2.00000000E-02 Hartree
typat 1
useylm 1
znucl 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] 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] 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
-
- [3] 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
-
- [4] 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
-
- And optionally:
-
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third 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/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 2.4 wall= 2.5
================================================================================
Calculation completed.
.Delivered 6 WARNINGs and 8 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.4 wall= 2.5
Reference in New Issue View Git Blame Copy Permalink