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.Version 10.1.4.5 of ABINIT, released Sep 2024.
.(MPI version, prepared for a x86_64_linux_gnu13.2 computer)
.Copyright (C) 1998-2025 ABINIT group .
ABINIT comes with ABSOLUTELY NO WARRANTY.
It is free software, and you are welcome to redistribute it
under certain conditions (GNU General Public License,
see ~abinit/COPYING or http://www.gnu.org/copyleft/gpl.txt).
ABINIT is a project of the Universite Catholique de Louvain,
Corning Inc. and other collaborators, see ~abinit/doc/developers/contributors.txt .
Please read https://docs.abinit.org/theory/acknowledgments for suggested
acknowledgments of the ABINIT effort.
For more information, see https://www.abinit.org .
.Starting date : Fri 13 Sep 2024.
- ( at 19h13 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v7_t64/t64.abi
- output file -> t64.abo
- root for input files -> t64i
- root for output files -> t64o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA_PBE-Atompaw3.1-paw.xml
DATASET 1 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
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 = 24 n1xccc = 1 ntypat = 1
occopt = 4 xclevel = 2
- mband = 4 mffmem = 1 mkmem = 2
mpw = 171 nfft = 4096 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 8000
================================================================================
P This job should need less than 4.353 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 2 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 12 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 1
occopt = 4 xclevel = 2
- mband = 4 mffmem = 1 mkmem = 2
mpw = 171 nfft = 1728 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 15 nfftf = 3375
================================================================================
P This job should need less than 2.822 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 3 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 1
occopt = 4 xclevel = 2
- mband = 4 mffmem = 1 mkmem = 2
mpw = 171 nfft = 3375 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 18 nfftf = 5832
================================================================================
P This job should need less than 3.925 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 4 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 15 mpssoang = 2 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 24 n1xccc = 1 ntypat = 1
occopt = 4 xclevel = 2
- mband = 4 mffmem = 1 mkmem = 2
mpw = 171 nfft = 3375 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 18 nfftf = 5832
================================================================================
P This job should need less than 3.713 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 5 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
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 = 24 n1xccc = 1 ntypat = 1
occopt = 4 xclevel = 2
- mband = 4 mffmem = 1 mkmem = 2
mpw = 171 nfft = 4096 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 8000
================================================================================
P This job should need less than 4.353 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 6 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
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 = 24 n1xccc = 1 ntypat = 1
occopt = 4 xclevel = 2
- mband = 4 mffmem = 1 mkmem = 2
mpw = 171 nfft = 4096 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 8000
================================================================================
P This job should need less than 5.810 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.063 Mbytes.
================================================================================
DATASET 7 : space group F-4 3 m (#216); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 7.
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 = 24 n1xccc = 1 ntypat = 1
occopt = 4 xclevel = 2
- mband = 4 mffmem = 1 mkmem = 2
mpw = 171 nfft = 4096 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 20 nfftf = 8000
================================================================================
P This job should need less than 5.810 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.023 Mbytes ; DEN or POT disk file : 0.063 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 --------
accuracy1 0
accuracy2 1
accuracy3 2
accuracy4 3
accuracy5 4
accuracy6 5
accuracy7 6
acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr
amu 2.69815390E+01
boxcutmin1 2.00000000E+00
boxcutmin2 1.50000000E+00
boxcutmin3 1.80000000E+00
boxcutmin4 1.80000000E+00
boxcutmin5 2.00000000E+00
boxcutmin6 2.00000000E+00
boxcutmin7 2.00000000E+00
bxctmindg1 2.00000000E+00
bxctmindg2 1.50000000E+00
bxctmindg3 1.80000000E+00
bxctmindg4 1.80000000E+00
bxctmindg5 2.00000000E+00
bxctmindg6 2.00000000E+00
bxctmindg7 2.00000000E+00
ecut 1.00000000E+01 Hartree
enunit 2
- fftalg 512
ixc 11
jdtset 1 2 3 4 5 6 7
kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00
1.00000000E+00 2.00000000E+00 2.00000000E+00
kptnrm 4.00000000E+00
kptopt 0
P mkmem 2
natom 1
nband 4
ndtset 7
ngfft1 16 16 16
ngfft2 12 12 12
ngfft3 15 15 15
ngfft4 15 15 15
ngfft5 16 16 16
ngfft6 16 16 16
ngfft7 16 16 16
ngfftdg1 20 20 20
ngfftdg2 15 15 15
ngfftdg3 18 18 18
ngfftdg4 18 18 18
ngfftdg5 20 20 20
ngfftdg6 20 20 20
ngfftdg7 20 20 20
nkpt 2
npulayit1 7
npulayit2 4
npulayit3 7
npulayit4 7
npulayit5 7
npulayit6 15
npulayit7 15
nstep1 30
nstep2 30
nstep3 30
nstep4 30
nstep5 30
nstep6 50
nstep7 50
nsym 24
ntypat 1
occ 2.000000 1.000000 0.000000 0.000000
2.000000 1.000000 0.000000 0.000000
occopt 4
optforces1 2
optforces2 1
optforces3 1
optforces4 2
optforces5 2
optforces6 2
optforces7 2
pawecutdg 1.50000000E+01 Hartree
pawmixdg1 0
pawmixdg2 0
pawmixdg3 0
pawmixdg4 0
pawmixdg5 0
pawmixdg6 1
pawmixdg7 1
pawnhatxc1 1
pawnhatxc2 0
pawnhatxc3 1
pawnhatxc4 1
pawnhatxc5 1
pawnhatxc6 1
pawnhatxc7 1
pawovlp1 5.0000000000E+00
pawovlp2 1.0000000000E+01
pawovlp3 7.0000000000E+00
pawovlp4 7.0000000000E+00
pawovlp5 5.0000000000E+00
pawovlp6 5.0000000000E+00
pawovlp7 5.0000000000E+00
pawxcdev1 1
pawxcdev2 1
pawxcdev3 1
pawxcdev4 1
pawxcdev5 1
pawxcdev6 2
pawxcdev7 2
prtden1 1
prtden2 0
prtden3 0
prtden4 1
prtden5 1
prtden6 1
prtden7 1
prteig1 1
prteig2 0
prteig3 0
prteig4 1
prteig5 1
prteig6 1
prteig7 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 216
symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0
0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1
-1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1
0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0
0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0
-1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1
1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0
0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1
tolmxf1 5.00000000E-05
tolmxf2 1.00000000E-03
tolmxf3 5.00000000E-04
tolmxf4 1.00000000E-04
tolmxf5 5.00000000E-05
tolmxf6 1.00000000E-06
tolmxf7 1.00000000E-06
tolvrs1 0.00000000E+00
tolvrs2 1.00000000E-03
tolvrs3 1.00000000E-05
tolvrs4 1.00000000E-07
tolvrs5 1.00000000E-09
tolvrs6 1.00000000E-10
tolvrs7 1.00000000E-12
tolwfr1 1.00000000E-16
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tolwfr6 0.00000000E+00
tolwfr7 0.00000000E+00
tsmear 5.00000000E-02 Hartree
typat 1
useylm 1
wtk 0.25000 0.75000
znucl 13.00000
================================================================================
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.
chkinp: Checking input parameters for consistency, jdtset= 7.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 15.000 => boxcut(ratio)= 2.13462
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA_PBE-Atompaw3.1-paw.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA_PBE-Atompaw3.1-paw.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA_PBE-Atompaw3.1-paw.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.90363307
5 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1386 , AA= 0.46377E-03 BB= 0.60291E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1381 , AA= 0.46377E-03 BB= 0.60291E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1530 , AA= 0.46377E-03 BB= 0.60291E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1656 , AA= 0.46377E-03 BB= 0.60291E-02
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size=1777 , AA= 0.46377E-03 BB= 0.60291E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.60786206
mmax= 1386
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 5
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
-1.09563900E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-16, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -2.0988702076414 -2.099E+00 2.811E-02 9.107E-02
ETOT 2 -2.1040146641895 -5.144E-03 1.181E-06 1.383E-02
ETOT 3 -2.1038971322131 1.175E-04 8.097E-08 3.626E-04
ETOT 4 -2.1038902589562 6.873E-06 3.812E-09 6.961E-06
ETOT 5 -2.1038901589097 1.000E-07 7.142E-11 9.710E-09
ETOT 6 -2.1038901583820 5.277E-10 4.703E-13 2.830E-10
ETOT 7 -2.1038901583665 1.549E-11 4.507E-15 7.974E-12
ETOT 8 -2.1038901583628 3.681E-12 3.382E-16 1.149E-13
ETOT 9 -2.1038901583627 1.057E-13 3.884E-17 4.662E-15
At SCF step 9 max residual= 3.88E-17 < tolwfr= 1.00E-16 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.18052705E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.18052705E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.18052705E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: 1.057E-13, res2: 4.662E-15, residm: 3.884E-17, diffor: null, }
etotal : -2.10389016E+00
entropy : 0.00000000E+00
fermie : 3.17018067E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.18052705E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.18052705E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.18052705E-04, ]
pressure_GPa: 3.4732E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
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 1.90363 0.75811529
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.040753668503344
Compensation charge over fine fft grid = -0.040752553812403
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
0.32427 -0.07270 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.07270 39.82005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07347 0.00000 0.00000 -0.17930 0.00000 0.00000
0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 -0.17930 0.00000
0.00000 0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 -0.17930
0.00000 0.00000 -0.17930 0.00000 0.00000 25.19942 0.00000 0.00000
0.00000 0.00000 0.00000 -0.17930 0.00000 0.00000 25.19942 0.00000
0.00000 0.00000 0.00000 0.00000 -0.17930 0.00000 0.00000 25.19942
Total pseudopotential strength Dij (eV):
8.82391 -1.97839 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-1.97839 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.99910 0.00000 0.00000 -4.87901 0.00000 0.00000
0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 -4.87901 0.00000
0.00000 0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 -4.87901
0.00000 0.00000 -4.87901 0.00000 0.00000 685.71100 0.00000 0.00000
0.00000 0.00000 0.00000 -4.87901 0.00000 0.00000 685.71100 0.00000
0.00000 0.00000 0.00000 0.00000 -4.87901 0.00000 0.00000 685.71100
Augmentation waves occupancies Rhoij:
1.36714 -0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082 0.00000 0.00000
0.00000 0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082 0.00000
0.00000 0.00000 0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082
0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.447E-18; max= 38.842E-18
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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t64o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.31702 Average Vxc (hartree)= -0.36540
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.01971 0.45895 0.73710 0.73710
occupation numbers for kpt# 1
2.00000 0.00031 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 8.62650 Average Vxc (eV)= -9.94316
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.53627 12.48874 20.05744 20.05744
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.42941163776790E-01
hartree : 4.13568291486622E-03
xc : -1.07483803919572E+00
Ewald energy : -2.71472096493581E+00
psp_core : -9.98358910412380E-02
local_psp : 2.90421627587239E-01
spherical_terms : 6.56004627595774E-01
internal : -2.09589179329810E+00
'-kT*entropy' : -7.99836235196607E-03
total_energy : -2.10389015565006E+00
total_energy_eV : -5.72497626246690E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 5.08491542378094E-01
Ewald energy : -2.71472096493581E+00
psp_core : -9.98358910412380E-02
xc_dc : 2.91312931036496E-02
spherical_terms : 1.81042224484591E-01
internal : -2.09589179601071E+00
'-kT*entropy' : -7.99836235196607E-03
total_energy_dc : -2.10389015836268E+00
total_energy_dc_eV : -5.72497626984831E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.18052705E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.18052705E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.18052705E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.4732E+00 GPa]
- sigma(1 1)= -3.47322990E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.47322990E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.47322990E+00 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: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 10.000 => boxcut(ratio)= 1.56862
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 15.000 => boxcut(ratio)= 1.50184
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA_PBE-Atompaw3.1-paw.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA_PBE-Atompaw3.1-paw.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA_PBE-Atompaw3.1-paw.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.90363307
5 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1386 , AA= 0.46377E-03 BB= 0.60291E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1381 , AA= 0.46377E-03 BB= 0.60291E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1530 , AA= 0.46377E-03 BB= 0.60291E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1656 , AA= 0.46377E-03 BB= 0.60291E-02
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size=1777 , AA= 0.46377E-03 BB= 0.60291E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.60786206
mmax= 1386
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 5
Compensation charge density is not 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 168.750 168.704
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-03, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -2.0988611337134 -2.099E+00 2.811E-02 3.841E-02 0.000E+00 0.000E+00
ETOT 2 -2.1040049735330 -5.144E-03 1.181E-06 5.831E-03 0.000E+00 0.000E+00
ETOT 3 -2.1038876514276 1.173E-04 8.068E-08 1.530E-04 0.000E+00 0.000E+00
At SCF step 3 nres2 = 1.53E-04 < tolvrs= 1.00E-03 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.10356074E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.10356074E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.10356074E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: 1.173E-04, res2: 1.530E-04, residm: 8.068E-08, diffor: 0.000E+00, }
etotal : -2.10388765E+00
entropy : 0.00000000E+00
fermie : 3.17049456E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.10356074E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.10356074E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.10356074E-04, ]
pressure_GPa: 3.2468E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
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 1.90363 0.79746826
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.039796855246367
Compensation charge over fine fft grid = -0.040732441813052
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
0.32413 -0.07374 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.07374 39.83179 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07346 0.00000 0.00000 -0.18073 0.00000 0.00000
0.00000 0.00000 0.00000 0.07346 0.00000 0.00000 -0.18073 0.00000
0.00000 0.00000 0.00000 0.00000 0.07346 0.00000 0.00000 -0.18073
0.00000 0.00000 -0.18073 0.00000 0.00000 25.24638 0.00000 0.00000
0.00000 0.00000 0.00000 -0.18073 0.00000 0.00000 25.24638 0.00000
0.00000 0.00000 0.00000 0.00000 -0.18073 0.00000 0.00000 25.24638
Total pseudopotential strength Dij (eV):
8.82002 -2.00658 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-2.00658 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.99892 0.00000 0.00000 -4.91795 0.00000 0.00000
0.00000 0.00000 0.00000 1.99892 0.00000 0.00000 -4.91795 0.00000
0.00000 0.00000 0.00000 0.00000 1.99892 0.00000 0.00000 -4.91795
0.00000 0.00000 -4.91795 0.00000 0.00000 686.98895 0.00000 0.00000
0.00000 0.00000 0.00000 -4.91795 0.00000 0.00000 686.98895 0.00000
0.00000 0.00000 0.00000 0.00000 -4.91795 0.00000 0.00000 686.98895
Augmentation waves occupancies Rhoij:
1.36649 -0.00083 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00083 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.72561 0.00000 0.00000 -0.00082 0.00000 0.00000
0.00000 0.00000 0.00000 0.72561 0.00000 0.00000 -0.00082 0.00000
0.00000 0.00000 0.00000 0.00000 0.72561 0.00000 0.00000 -0.00082
0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 45.146E-09; max= 80.678E-09
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 6.8759E-28; max dE/dt= 8.0779E-28; 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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
Fermi (or HOMO) energy (hartree) = 0.31705 Average Vxc (hartree)= -0.36529
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.01971 0.45900 0.73724 0.73724
occupation numbers for kpt# 1
2.00000 0.00031 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 8.62735 Average Vxc (eV)= -9.94013
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.53635 12.49016 20.06126 20.06126
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 8.42828592679277E-01
hartree : 3.86483721761054E-03
xc : -1.07504079800187E+00
Ewald energy : -2.71472096493581E+00
psp_core : -9.98358910412380E-02
local_psp : 2.75683741694834E-01
spherical_terms : 6.53307305752118E-01
internal : -2.11391317663508E+00
'-kT*entropy' : -7.99831412926569E-03
total_energy : -2.12191149076435E+00
total_energy_eV : -5.77401480921336E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 5.08539446126301E-01
Ewald energy : -2.71472096493581E+00
psp_core : -9.98358910412380E-02
xc_dc : 2.90132945163852E-02
spherical_terms : 1.81114778036010E-01
internal : -2.09588933729835E+00
'-kT*entropy' : -7.99831412926569E-03
total_energy_dc : -2.10388765142762E+00
total_energy_dc_eV : -5.72496944813108E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.10356074E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.10356074E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.10356074E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.2468E+00 GPa]
- sigma(1 1)= -3.24678724E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.24678724E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.24678724E+00 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: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 10.000 => boxcut(ratio)= 1.83937
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 15.000 => boxcut(ratio)= 1.92708
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA_PBE-Atompaw3.1-paw.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA_PBE-Atompaw3.1-paw.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA_PBE-Atompaw3.1-paw.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.90363307
5 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1386 , AA= 0.46377E-03 BB= 0.60291E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1381 , AA= 0.46377E-03 BB= 0.60291E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1530 , AA= 0.46377E-03 BB= 0.60291E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1656 , AA= 0.46377E-03 BB= 0.60291E-02
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size=1777 , AA= 0.46377E-03 BB= 0.60291E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.60786206
mmax= 1386
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 5
Compensation charge density is not 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 168.750 168.704
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-05, }
...
iter Etot(hartree) deltaE(h) residm nres2 diffor maxfor
ETOT 1 -2.0988703024314 -2.099E+00 2.811E-02 6.638E-02 0.000E+00 0.000E+00
ETOT 2 -2.1040147201757 -5.144E-03 1.181E-06 1.008E-02 0.000E+00 0.000E+00
ETOT 3 -2.1038972193687 1.175E-04 8.095E-08 2.643E-04 0.000E+00 0.000E+00
ETOT 4 -2.1038903478871 6.871E-06 3.811E-09 5.073E-06 0.000E+00 0.000E+00
At SCF step 4 nres2 = 5.07E-06 < tolvrs= 1.00E-05 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.18343044E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.18343044E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.18343044E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: 6.871E-06, res2: 5.073E-06, residm: 3.811E-09, diffor: 0.000E+00, }
etotal : -2.10389035E+00
entropy : 0.00000000E+00
fermie : 3.17024411E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.18343044E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.18343044E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.18343044E-04, ]
pressure_GPa: 3.4818E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
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 1.90363 0.73329813
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.040150963251461
Compensation charge over fine fft grid = -0.040757371291762
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
0.32425 -0.07291 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.07291 39.82257 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07346 0.00000 0.00000 -0.17954 0.00000 0.00000
0.00000 0.00000 0.00000 0.07346 0.00000 0.00000 -0.17954 0.00000
0.00000 0.00000 0.00000 0.00000 0.07346 0.00000 0.00000 -0.17954
0.00000 0.00000 -0.17954 0.00000 0.00000 25.20538 0.00000 0.00000
0.00000 0.00000 0.00000 -0.17954 0.00000 0.00000 25.20538 0.00000
0.00000 0.00000 0.00000 0.00000 -0.17954 0.00000 0.00000 25.20538
Total pseudopotential strength Dij (eV):
8.82338 -1.98402 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-1.98402 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.99907 0.00000 0.00000 -4.88544 0.00000 0.00000
0.00000 0.00000 0.00000 1.99907 0.00000 0.00000 -4.88544 0.00000
0.00000 0.00000 0.00000 0.00000 1.99907 0.00000 0.00000 -4.88544
0.00000 0.00000 -4.88544 0.00000 0.00000 685.87326 0.00000 0.00000
0.00000 0.00000 0.00000 -4.88544 0.00000 0.00000 685.87326 0.00000
0.00000 0.00000 0.00000 0.00000 -4.88544 0.00000 0.00000 685.87326
Augmentation waves occupancies Rhoij:
1.36726 -0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.72619 0.00000 0.00000 -0.00082 0.00000 0.00000
0.00000 0.00000 0.00000 0.72619 0.00000 0.00000 -0.00082 0.00000
0.00000 0.00000 0.00000 0.00000 0.72619 0.00000 0.00000 -0.00082
0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.108E-10; max= 38.106E-10
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 8.3718E-28; max dE/dt= 1.0771E-27; 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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
Fermi (or HOMO) energy (hartree) = 0.31702 Average Vxc (hartree)= -0.36539
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.01971 0.45896 0.73712 0.73712
occupation numbers for kpt# 1
2.00000 0.00031 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 8.62667 Average Vxc (eV)= -9.94273
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.53622 12.48898 20.05796 20.05796
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 8.42924130499507E-01
hartree : 4.11429849275436E-03
xc : -1.07459420466555E+00
Ewald energy : -2.71472096493581E+00
psp_core : -9.98358910412380E-02
local_psp : 2.88682991558788E-01
spherical_terms : 6.55059580234626E-01
internal : -2.09837005985692E+00
'-kT*entropy' : -7.99835599954775E-03
total_energy : -2.10636841585647E+00
total_energy_eV : -5.73171995144504E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 5.08504598896070E-01
Ewald energy : -2.71472096493581E+00
psp_core : -9.98358910412380E-02
xc_dc : 2.91016594332987E-02
spherical_terms : 1.81058605760092E-01
internal : -2.09589199188759E+00
'-kT*entropy' : -7.99835599954775E-03
total_energy_dc : -2.10389034788714E+00
total_energy_dc_eV : -5.72497678557058E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.18343044E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.18343044E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.18343044E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.4818E+00 GPa]
- sigma(1 1)= -3.48177197E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.48177197E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.48177197E+00 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: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 10.000 => boxcut(ratio)= 1.83937
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 18 18
ecut(hartree)= 15.000 => boxcut(ratio)= 1.92708
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-07, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -2.0988703024314 -2.099E+00 2.811E-02 6.638E-02
ETOT 2 -2.1040147201757 -5.144E-03 1.181E-06 1.008E-02
ETOT 3 -2.1038972193687 1.175E-04 8.095E-08 2.643E-04
ETOT 4 -2.1038903478871 6.871E-06 3.811E-09 5.073E-06
ETOT 5 -2.1038902480482 9.984E-08 7.120E-11 7.076E-09
At SCF step 5 nres2 = 7.08E-09 < tolvrs= 1.00E-07 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.18056272E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.18056272E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.18056272E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: 9.984E-08, res2: 7.076E-09, residm: 7.120E-11, diffor: null, }
etotal : -2.10389025E+00
entropy : 0.00000000E+00
fermie : 3.17017495E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.18056272E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.18056272E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.18056272E-04, ]
pressure_GPa: 3.4733E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
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 1.90363 0.73334645
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.040878855277103
Compensation charge over fine fft grid = -0.040748434098459
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
0.32427 -0.07269 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.07269 39.81988 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07347 0.00000 0.00000 -0.17929 0.00000 0.00000
0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 -0.17929 0.00000
0.00000 0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 -0.17929
0.00000 0.00000 -0.17929 0.00000 0.00000 25.19960 0.00000 0.00000
0.00000 0.00000 0.00000 -0.17929 0.00000 0.00000 25.19960 0.00000
0.00000 0.00000 0.00000 0.00000 -0.17929 0.00000 0.00000 25.19960
Total pseudopotential strength Dij (eV):
8.82394 -1.97796 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-1.97796 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.99910 0.00000 0.00000 -4.87874 0.00000 0.00000
0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 -4.87874 0.00000
0.00000 0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 -4.87874
0.00000 0.00000 -4.87874 0.00000 0.00000 685.71603 0.00000 0.00000
0.00000 0.00000 0.00000 -4.87874 0.00000 0.00000 685.71603 0.00000
0.00000 0.00000 0.00000 0.00000 -4.87874 0.00000 0.00000 685.71603
Augmentation waves occupancies Rhoij:
1.36716 -0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082 0.00000 0.00000
0.00000 0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082 0.00000
0.00000 0.00000 0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082
0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.027E-12; max= 71.203E-12
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 6.4450E-29; max dE/dt= 1.0097E-28; 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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t64o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.31702 Average Vxc (hartree)= -0.36541
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.01971 0.45895 0.73710 0.73710
occupation numbers for kpt# 1
2.00000 0.00031 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 8.62648 Average Vxc (eV)= -9.94321
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.53629 12.48873 20.05743 20.05743
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 8.42940844501133E-01
hartree : 4.13541094054033E-03
xc : -1.07490013806272E+00
Ewald energy : -2.71472096493581E+00
psp_core : -9.98358910412380E-02
local_psp : 2.90387970640167E-01
spherical_terms : 6.56179750745112E-01
internal : -2.09581301721281E+00
'-kT*entropy' : -7.99836253146515E-03
total_energy : -2.10381137974428E+00
total_energy_eV : -5.72476190232578E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 5.08489626739699E-01
Ewald energy : -2.71472096493581E+00
psp_core : -9.98358910412380E-02
xc_dc : 2.91365687396967E-02
spherical_terms : 1.81038774980881E-01
internal : -2.09589188551677E+00
'-kT*entropy' : -7.99836253146515E-03
total_energy_dc : -2.10389024804824E+00
total_energy_dc_eV : -5.72497651389512E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.18056272E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.18056272E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.18056272E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.4733E+00 GPa]
- sigma(1 1)= -3.47333486E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.47333486E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.47333486E+00 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: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 15.000 => boxcut(ratio)= 2.13462
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA_PBE-Atompaw3.1-paw.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA_PBE-Atompaw3.1-paw.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA_PBE-Atompaw3.1-paw.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.90363307
5 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1386 , AA= 0.46377E-03 BB= 0.60291E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1381 , AA= 0.46377E-03 BB= 0.60291E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1530 , AA= 0.46377E-03 BB= 0.60291E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1656 , AA= 0.46377E-03 BB= 0.60291E-02
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size=1777 , AA= 0.46377E-03 BB= 0.60291E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.60786206
mmax= 1386
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 5
Compensation charge density is not 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 168.750 168.704
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -2.0988702076414 -2.099E+00 2.811E-02 9.107E-02
ETOT 2 -2.1040146641895 -5.144E-03 1.181E-06 1.383E-02
ETOT 3 -2.1038971322131 1.175E-04 8.097E-08 3.626E-04
ETOT 4 -2.1038902589562 6.873E-06 3.812E-09 6.961E-06
ETOT 5 -2.1038901589097 1.000E-07 7.142E-11 9.710E-09
ETOT 6 -2.1038901583820 5.277E-10 4.703E-13 2.830E-10
At SCF step 6 nres2 = 2.83E-10 < tolvrs= 1.00E-09 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.18059433E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.18059433E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.18059433E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: 5.277E-10, res2: 2.830E-10, residm: 4.703E-13, diffor: null, }
etotal : -2.10389016E+00
entropy : 0.00000000E+00
fermie : 3.17018101E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.18059433E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.18059433E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.18059433E-04, ]
pressure_GPa: 3.4734E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
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 1.90363 0.75811536
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.040741221716410
Compensation charge over fine fft grid = -0.040752670175887
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
0.32427 -0.07271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.07271 39.82008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07347 0.00000 0.00000 -0.17930 0.00000 0.00000
0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 -0.17930 0.00000
0.00000 0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 -0.17930
0.00000 0.00000 -0.17930 0.00000 0.00000 25.19945 0.00000 0.00000
0.00000 0.00000 0.00000 -0.17930 0.00000 0.00000 25.19945 0.00000
0.00000 0.00000 0.00000 0.00000 -0.17930 0.00000 0.00000 25.19945
Total pseudopotential strength Dij (eV):
8.82390 -1.97846 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-1.97846 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.99910 0.00000 0.00000 -4.87908 0.00000 0.00000
0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 -4.87908 0.00000
0.00000 0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 -4.87908
0.00000 0.00000 -4.87908 0.00000 0.00000 685.71198 0.00000 0.00000
0.00000 0.00000 0.00000 -4.87908 0.00000 0.00000 685.71198 0.00000
0.00000 0.00000 0.00000 0.00000 -4.87908 0.00000 0.00000 685.71198
Augmentation waves occupancies Rhoij:
1.36714 -0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082 0.00000 0.00000
0.00000 0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082 0.00000
0.00000 0.00000 0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082
0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 26.588E-14; max= 47.027E-14
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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t64o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.31702 Average Vxc (hartree)= -0.36540
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.01971 0.45895 0.73710 0.73710
occupation numbers for kpt# 1
2.00000 0.00031 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 8.62650 Average Vxc (eV)= -9.94315
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.53627 12.48874 20.05744 20.05744
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 5, }
comment : Components of total free energy in Hartree
kinetic : 8.42941080399807E-01
hartree : 4.13579061443856E-03
xc : -1.07483205167441E+00
Ewald energy : -2.71472096493581E+00
psp_core : -9.98358910412380E-02
local_psp : 2.90419778017988E-01
spherical_terms : 6.55986487412571E-01
internal : -2.09590577120665E+00
'-kT*entropy' : -7.99836234341492E-03
total_energy : -2.10390413355007E+00
total_energy_eV : -5.72501429826716E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 5.08491608947550E-01
Ewald energy : -2.71472096493581E+00
psp_core : -9.98358910412380E-02
xc_dc : 2.91308593850441E-02
spherical_terms : 1.81042591605908E-01
internal : -2.09589179603855E+00
'-kT*entropy' : -7.99836234341492E-03
total_energy_dc : -2.10389015838196E+00
total_energy_dc_eV : -5.72497626990077E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.18059433E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.18059433E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.18059433E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.4734E+00 GPa]
- sigma(1 1)= -3.47342785E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.47342785E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.47342785E+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: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 15.000 => boxcut(ratio)= 2.13462
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA_PBE-Atompaw3.1-paw.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA_PBE-Atompaw3.1-paw.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Al.GGA_PBE-Atompaw3.1-paw.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.90363307
5 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1386 , AA= 0.46377E-03 BB= 0.60291E-02
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size=1381 , AA= 0.46377E-03 BB= 0.60291E-02
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size=1530 , AA= 0.46377E-03 BB= 0.60291E-02
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size=1656 , AA= 0.46377E-03 BB= 0.60291E-02
- mesh 5: r(i)=AA*[exp(BB*(i-1))-1], size=1777 , AA= 0.46377E-03 BB= 0.60291E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 1.60786206
mmax= 1386
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Radial grid used for pseudo valence density is grid 5
Compensation charge density is not 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 168.750 168.704
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-10, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -2.0988702076414 -2.099E+00 2.811E-02 9.107E-02
ETOT 2 -2.1040146642635 -5.144E-03 1.181E-06 1.383E-02
ETOT 3 -2.1038971318158 1.175E-04 8.097E-08 3.626E-04
ETOT 4 -2.1038902589204 6.873E-06 3.811E-09 6.961E-06
ETOT 5 -2.1038901589034 1.000E-07 7.121E-11 9.707E-09
ETOT 6 -2.1038901583789 5.245E-10 4.115E-13 2.823E-10
ETOT 7 -2.1038901583656 1.334E-11 4.503E-15 7.927E-12
At SCF step 7 nres2 = 7.93E-12 < tolvrs= 1.00E-10 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.18053234E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.18053234E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.18053234E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: 1.334E-11, res2: 7.927E-12, residm: 4.503E-15, diffor: null, }
etotal : -2.10389016E+00
entropy : 0.00000000E+00
fermie : 3.17018073E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.18053234E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.18053234E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.18053234E-04, ]
pressure_GPa: 3.4732E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
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 1.90363 0.75811527
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.040748394976956
Compensation charge over fine fft grid = -0.040752570675646
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
0.32427 -0.07271 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.07271 39.82006 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07347 0.00000 0.00000 -0.17930 0.00000 0.00000
0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 -0.17930 0.00000
0.00000 0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 -0.17930
0.00000 0.00000 -0.17930 0.00000 0.00000 25.19944 0.00000 0.00000
0.00000 0.00000 0.00000 -0.17930 0.00000 0.00000 25.19944 0.00000
0.00000 0.00000 0.00000 0.00000 -0.17930 0.00000 0.00000 25.19944
Total pseudopotential strength Dij (eV):
8.82391 -1.97842 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-1.97842 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.99910 0.00000 0.00000 -4.87904 0.00000 0.00000
0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 -4.87904 0.00000
0.00000 0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 -4.87904
0.00000 0.00000 -4.87904 0.00000 0.00000 685.71153 0.00000 0.00000
0.00000 0.00000 0.00000 -4.87904 0.00000 0.00000 685.71153 0.00000
0.00000 0.00000 0.00000 0.00000 -4.87904 0.00000 0.00000 685.71153
Augmentation waves occupancies Rhoij:
1.36714 -0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082 0.00000 0.00000
0.00000 0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082 0.00000
0.00000 0.00000 0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082
0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 12.824E-16; max= 45.027E-16
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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t64o_DS6_EIG
Fermi (or HOMO) energy (hartree) = 0.31702 Average Vxc (hartree)= -0.36540
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.01971 0.45895 0.73710 0.73710
occupation numbers for kpt# 1
2.00000 0.00031 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 8.62650 Average Vxc (eV)= -9.94315
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.53627 12.48874 20.05744 20.05744
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 6, }
comment : Components of total free energy in Hartree
kinetic : 8.42941135008057E-01
hartree : 4.13569596148231E-03
xc : -1.07483556546609E+00
Ewald energy : -2.71472096493581E+00
psp_core : -9.98358910412380E-02
local_psp : 2.90420564538036E-01
spherical_terms : 6.55997052511188E-01
internal : -2.09589797342438E+00
'-kT*entropy' : -7.99836234839900E-03
total_energy : -2.10389633577278E+00
total_energy_eV : -5.72499307943605E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 5.08491545406735E-01
Ewald energy : -2.71472096493581E+00
psp_core : -9.98358910412380E-02
xc_dc : 2.91311339240368E-02
spherical_terms : 1.81042380629119E-01
internal : -2.09589179601716E+00
'-kT*entropy' : -7.99836234839900E-03
total_energy_dc : -2.10389015836556E+00
total_energy_dc_eV : -5.72497626985613E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.18053234E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.18053234E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.18053234E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.4732E+00 GPa]
- sigma(1 1)= -3.47324547E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.47324547E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.47324547E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 7 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 7, }
dimensions: {natom: 1, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 171, }
cutoff_energies: {ecut: 10.0, pawecutdg: 15.0, }
electrons: {nelect: 3.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.8000000 3.8000000 G(1)= -0.1315789 0.1315789 0.1315789
R(2)= 3.8000000 0.0000000 3.8000000 G(2)= 0.1315789 -0.1315789 0.1315789
R(3)= 3.8000000 3.8000000 0.0000000 G(3)= 0.1315789 0.1315789 -0.1315789
Unit cell volume ucvol= 1.0974400E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 10.000 => boxcut(ratio)= 2.09149
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 20 20 20
ecut(hartree)= 15.000 => boxcut(ratio)= 2.13462
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 168.750 168.704
================================================================================
--- !BeginCycle
iteration_state: {dtset: 7, }
solver: {iscf: 17, nstep: 50, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -2.0988702076414 -2.099E+00 2.811E-02 9.107E-02
ETOT 2 -2.1040146642635 -5.144E-03 1.181E-06 1.383E-02
ETOT 3 -2.1038971318158 1.175E-04 8.097E-08 3.626E-04
ETOT 4 -2.1038902589204 6.873E-06 3.811E-09 6.961E-06
ETOT 5 -2.1038901589034 1.000E-07 7.121E-11 9.707E-09
ETOT 6 -2.1038901583789 5.245E-10 4.115E-13 2.823E-10
ETOT 7 -2.1038901583656 1.334E-11 4.503E-15 7.927E-12
ETOT 8 -2.1038901583625 3.058E-12 3.390E-16 1.097E-13
At SCF step 8 nres2 = 1.10E-13 < tolvrs= 1.00E-12 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.18052564E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.18052564E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.18052564E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 7, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.8000000, 3.8000000, ]
- [ 3.8000000, 0.0000000, 3.8000000, ]
- [ 3.8000000, 3.8000000, 0.0000000, ]
lattice_lengths: [ 5.37401, 5.37401, 5.37401, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.0974400E+02
convergence: {deltae: 3.058E-12, res2: 1.097E-13, residm: 3.390E-16, diffor: null, }
etotal : -2.10389016E+00
entropy : 0.00000000E+00
fermie : 3.17018068E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.18052564E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -1.18052564E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -1.18052564E-04, ]
pressure_GPa: 3.4732E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
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 1.90363 0.75811528
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.040754224801263
Compensation charge over fine fft grid = -0.040752549507208
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
0.32427 -0.07270 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.07270 39.82005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.07347 0.00000 0.00000 -0.17930 0.00000 0.00000
0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 -0.17930 0.00000
0.00000 0.00000 0.00000 0.00000 0.07347 0.00000 0.00000 -0.17930
0.00000 0.00000 -0.17930 0.00000 0.00000 25.19942 0.00000 0.00000
0.00000 0.00000 0.00000 -0.17930 0.00000 0.00000 25.19942 0.00000
0.00000 0.00000 0.00000 0.00000 -0.17930 0.00000 0.00000 25.19942
Total pseudopotential strength Dij (eV):
8.82391 -1.97838 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-1.97838 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.99910 0.00000 0.00000 -4.87901 0.00000 0.00000
0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 -4.87901 0.00000
0.00000 0.00000 0.00000 0.00000 1.99910 0.00000 0.00000 -4.87901
0.00000 0.00000 -4.87901 0.00000 0.00000 685.71096 0.00000 0.00000
0.00000 0.00000 0.00000 -4.87901 0.00000 0.00000 685.71096 0.00000
0.00000 0.00000 0.00000 0.00000 -4.87901 0.00000 0.00000 685.71096
Augmentation waves occupancies Rhoij:
1.36714 -0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00085 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082 0.00000 0.00000
0.00000 0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082 0.00000
0.00000 0.00000 0.00000 0.00000 0.72622 0.00000 0.00000 -0.00082
0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00082 0.00000 0.00000 0.00000
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.690E-17; max= 33.901E-17
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= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t64o_DS7_EIG
Fermi (or HOMO) energy (hartree) = 0.31702 Average Vxc (hartree)= -0.36540
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.01971 0.45895 0.73710 0.73710
occupation numbers for kpt# 1
2.00000 0.00031 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = 8.62650 Average Vxc (eV)= -9.94316
Eigenvalues ( eV ) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.53627 12.48874 20.05744 20.05744
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 7, }
comment : Components of total free energy in Hartree
kinetic : 8.42941165289311E-01
hartree : 4.13568709283427E-03
xc : -1.07483831135989E+00
Ewald energy : -2.71472096493581E+00
psp_core : -9.98358910412380E-02
local_psp : 2.90421624101063E-01
spherical_terms : 6.56005458942973E-01
internal : -2.09589123191076E+00
'-kT*entropy' : -7.99836235264327E-03
total_energy : -2.10388959426340E+00
total_energy_eV : -5.72497473485611E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 7, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 5.08491549273259E-01
Ewald energy : -2.71472096493581E+00
psp_core : -9.98358910412380E-02
xc_dc : 2.91313042529358E-02
spherical_terms : 1.81042206440999E-01
internal : -2.09589179600985E+00
'-kT*entropy' : -7.99836235264327E-03
total_energy_dc : -2.10389015836250E+00
total_energy_dc_eV : -5.72497626984781E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.18052564E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.18052564E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -1.18052564E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.4732E+00 GPa]
- sigma(1 1)= -3.47322575E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.47322575E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -3.47322575E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
accuracy1 0
accuracy2 1
accuracy3 2
accuracy4 3
accuracy5 4
accuracy6 5
accuracy7 6
acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr
amu 2.69815390E+01
boxcutmin1 2.00000000E+00
boxcutmin2 1.50000000E+00
boxcutmin3 1.80000000E+00
boxcutmin4 1.80000000E+00
boxcutmin5 2.00000000E+00
boxcutmin6 2.00000000E+00
boxcutmin7 2.00000000E+00
bxctmindg1 2.00000000E+00
bxctmindg2 1.50000000E+00
bxctmindg3 1.80000000E+00
bxctmindg4 1.80000000E+00
bxctmindg5 2.00000000E+00
bxctmindg6 2.00000000E+00
bxctmindg7 2.00000000E+00
ecut 1.00000000E+01 Hartree
enunit 2
etotal1 -2.1038901584E+00
etotal2 -2.1038876514E+00
etotal3 -2.1038903479E+00
etotal4 -2.1038902480E+00
etotal5 -2.1038901584E+00
etotal6 -2.1038901584E+00
etotal7 -2.1038901584E+00
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
fcart7 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
ixc 11
jdtset 1 2 3 4 5 6 7
kpt 1.00000000E+00 1.00000000E+00 1.00000000E+00
1.00000000E+00 2.00000000E+00 2.00000000E+00
kptnrm 4.00000000E+00
kptopt 0
P mkmem 2
natom 1
nband 4
ndtset 7
ngfft1 16 16 16
ngfft2 12 12 12
ngfft3 15 15 15
ngfft4 15 15 15
ngfft5 16 16 16
ngfft6 16 16 16
ngfft7 16 16 16
ngfftdg1 20 20 20
ngfftdg2 15 15 15
ngfftdg3 18 18 18
ngfftdg4 18 18 18
ngfftdg5 20 20 20
ngfftdg6 20 20 20
ngfftdg7 20 20 20
nkpt 2
npulayit1 7
npulayit2 4
npulayit3 7
npulayit4 7
npulayit5 7
npulayit6 15
npulayit7 15
nstep1 30
nstep2 30
nstep3 30
nstep4 30
nstep5 30
nstep6 50
nstep7 50
nsym 24
ntypat 1
occ1 2.000000 0.000313 0.000000 0.000000
2.000033 1.333051 0.000145 0.000000
occ2 2.000000 0.000312 0.000000 0.000000
2.000032 1.333052 0.000145 0.000000
occ3 2.000000 0.000313 0.000000 0.000000
2.000033 1.333051 0.000145 0.000000
occ4 2.000000 0.000313 0.000000 0.000000
2.000033 1.333051 0.000145 0.000000
occ5 2.000000 0.000313 0.000000 0.000000
2.000033 1.333051 0.000145 0.000000
occ6 2.000000 0.000313 0.000000 0.000000
2.000033 1.333051 0.000145 0.000000
occ7 2.000000 0.000313 0.000000 0.000000
2.000033 1.333051 0.000145 0.000000
occopt 4
optforces1 2
optforces2 1
optforces3 1
optforces4 2
optforces5 2
optforces6 2
optforces7 2
pawecutdg 1.50000000E+01 Hartree
pawmixdg1 0
pawmixdg2 0
pawmixdg3 0
pawmixdg4 0
pawmixdg5 0
pawmixdg6 1
pawmixdg7 1
pawnhatxc1 1
pawnhatxc2 0
pawnhatxc3 1
pawnhatxc4 1
pawnhatxc5 1
pawnhatxc6 1
pawnhatxc7 1
pawovlp1 5.0000000000E+00
pawovlp2 1.0000000000E+01
pawovlp3 7.0000000000E+00
pawovlp4 7.0000000000E+00
pawovlp5 5.0000000000E+00
pawovlp6 5.0000000000E+00
pawovlp7 5.0000000000E+00
pawxcdev1 1
pawxcdev2 1
pawxcdev3 1
pawxcdev4 1
pawxcdev5 1
pawxcdev6 2
pawxcdev7 2
prtden1 1
prtden2 0
prtden3 0
prtden4 1
prtden5 1
prtden6 1
prtden7 1
prteig1 1
prteig2 0
prteig3 0
prteig4 1
prteig5 1
prteig6 1
prteig7 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
spgroup 216
strten1 -1.1805270468E-04 -1.1805270468E-04 -1.1805270468E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 -1.1035607386E-04 -1.1035607386E-04 -1.1035607386E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 -1.1834304389E-04 -1.1834304389E-04 -1.1834304389E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 -1.1805627205E-04 -1.1805627205E-04 -1.1805627205E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 -1.1805943299E-04 -1.1805943299E-04 -1.1805943299E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 -1.1805323405E-04 -1.1805323405E-04 -1.1805323405E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten7 -1.1805256372E-04 -1.1805256372E-04 -1.1805256372E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 0 1 -1 1 0 -1 0 0 -1
-1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0
-1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0
0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1
0 0 -1 1 0 -1 0 1 -1 -1 1 0 -1 0 1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 1 -1 0 0 -1 0 0 -1 1
-1 0 0 -1 1 0 -1 0 1 0 1 0 1 0 0 0 0 1
0 0 1 0 1 0 1 0 0 1 0 0 0 0 1 0 1 0
0 0 1 1 0 0 0 1 0 0 1 0 0 0 1 1 0 0
-1 0 1 -1 1 0 -1 0 0 0 0 -1 0 1 -1 1 0 -1
1 0 -1 0 0 -1 0 1 -1 1 -1 0 0 -1 1 0 -1 0
0 -1 0 1 -1 0 0 -1 1 -1 1 0 -1 0 0 -1 0 1
tolmxf1 5.00000000E-05
tolmxf2 1.00000000E-03
tolmxf3 5.00000000E-04
tolmxf4 1.00000000E-04
tolmxf5 5.00000000E-05
tolmxf6 1.00000000E-06
tolmxf7 1.00000000E-06
tolvrs1 0.00000000E+00
tolvrs2 1.00000000E-03
tolvrs3 1.00000000E-05
tolvrs4 1.00000000E-07
tolvrs5 1.00000000E-09
tolvrs6 1.00000000E-10
tolvrs7 1.00000000E-12
tolwfr1 1.00000000E-16
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
tolwfr6 0.00000000E+00
tolwfr7 0.00000000E+00
tsmear 5.00000000E-02 Hartree
typat 1
useylm 1
wtk 0.25000 0.75000
znucl 13.00000
================================================================================
The spacegroup number, the magnetic point group, and/or the number of symmetries
have changed between the initial recognition based on the input file
and a postprocessing based on the final acell, rprim, and xred.
More details in the log file.
- 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= 3.8 wall= 6.2
================================================================================
Calculation completed.
.Delivered 5 WARNINGs and 8 COMMENTs to log file.
+Overall time at end (sec) : cpu= 3.8 wall= 6.2
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