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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 19h06 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tpaw2_1/tpaw2_1.abi
- output file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tpaw2_1/tpaw2_1.abo
- root for input files -> tpaw2_1i
- root for output files -> tpaw2_1o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Ni.PBE-paw.bloechl.xml
DATASET 1 : space group Fm -3 m (#225); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 18
lnmax = 6 mgfft = 12 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 2 nspden = 2 nspinor = 1
nsppol = 2 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 2
- mband = 14 mffmem = 1 mkmem = 28
mpw = 84 nfft = 1728 nkpt = 28
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 17.909 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.007 Mbytes ; DEN or POT disk file : 0.414 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 6.6518359878E+00 6.6518359878E+00 6.6518359878E+00 Bohr
amu 5.86900000E+01
ecut 8.00000000E+00 Hartree
- fftalg 512
getwfk -1
ixc -101130
jdtset 1
kpt -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kptrlatt 6 -6 6 -6 6 6 -6 -6 6
kptrlen 3.99110159E+01
P mkmem 28
natom 1
nband 14
ndtset 1
ngfft 12 12 12
ngfftdg 30 30 30
nkpt 28
nspden 2
nsppol 2
nstep 35
nsym 48
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000 0.000000
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occopt 7
pawecutdg 4.00000000E+01 Hartree
prtden 0
prteig 0
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
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tolvrs 1.00000000E-09
tsmear 7.50000000E-03 Hartree
typat 1
useylm 1
wtk 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
znucl 28.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 1, nkpt: 28, mband: 14, nsppol: 2, nspinor: 1, nspden: 2, mpw: 84, }
cutoff_energies: {ecut: 8.0, pawecutdg: 40.0, }
electrons: {nelect: 1.00000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 7.50000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.3259180 3.3259180 G(1)= -0.1503344 0.1503344 0.1503344
R(2)= 3.3259180 0.0000000 3.3259180 G(2)= 0.1503344 -0.1503344 0.1503344
R(3)= 3.3259180 3.3259180 0.0000000 G(3)= 0.1503344 0.1503344 -0.1503344
Unit cell volume ucvol= 7.3580817E+01 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)= 8.000 => boxcut(ratio)= 2.00375
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 40.000 => boxcut(ratio)= 2.24275
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= 50.299449 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Ni.PBE-paw.bloechl.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Ni.PBE-paw.bloechl.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Ni.PBE-paw.bloechl.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
Spheres core radius: rc_sph= 2.31145012
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 700 , AA= 0.60270E-03 BB= 0.16876E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 2.31145012
mmax= 700
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 617 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
2.06180649E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 79.611 79.563
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 35, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-09, }
...
iter Etot(hartree) deltaE(h) residm nres2 magn
ETOT 1 -40.931293763231 -4.09E+01 1.73E+00 5.49E+02 2.912
ETOT 2 -41.567145787243 -6.36E-01 7.28E-02 4.36E+02 0.000
ETOT 3 -39.826685855116 1.74E+00 7.07E-02 1.76E+02 0.000
ETOT 4 -39.360998917875 4.66E-01 1.05E-01 1.69E+01 0.526
ETOT 5 -39.341314657049 1.97E-02 3.73E-02 1.12E+01 0.209
ETOT 6 -39.308949138965 3.24E-02 1.87E-03 3.03E+00 0.358
ETOT 7 -39.300141694144 8.81E-03 2.13E-03 1.66E-01 0.404
ETOT 8 -39.300619452175 -4.78E-04 6.34E-04 3.37E-01 0.388
ETOT 9 -39.300574716620 4.47E-05 2.86E-04 3.16E-01 0.382
ETOT 10 -39.300351833062 2.23E-04 2.14E-04 2.10E-01 0.375
ETOT 11 -39.299836376346 5.15E-04 8.10E-05 2.03E-04 0.344
ETOT 12 -39.299840040238 -3.66E-06 6.16E-05 4.57E-05 0.343
ETOT 13 -39.299840160080 -1.20E-07 1.82E-05 4.01E-05 0.342
ETOT 14 -39.299840086599 7.35E-08 1.52E-05 1.18E-05 0.342
ETOT 15 -39.299840072450 1.41E-08 5.12E-06 4.27E-06 0.342
ETOT 16 -39.299840069437 3.01E-09 3.68E-06 1.83E-06 0.342
ETOT 17 -39.299840066525 2.91E-09 3.01E-06 6.84E-08 0.342
ETOT 18 -39.299840066454 7.13E-11 1.27E-06 6.16E-09 0.342
ETOT 19 -39.299840066449 5.00E-12 1.81E-06 8.58E-10 0.342
At SCF step 19 nres2 = 8.58E-10 < tolvrs= 1.00E-09 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.26390865E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.26390865E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.26390865E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.3259180, 3.3259180, ]
- [ 3.3259180, 0.0000000, 3.3259180, ]
- [ 3.3259180, 3.3259180, 0.0000000, ]
lattice_lengths: [ 4.70356, 4.70356, 4.70356, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 7.3580817E+01
convergence: {deltae: 4.995E-12, res2: 8.584E-10, residm: 1.812E-06, diffor: null, }
etotal : -3.92998401E+01
entropy : 0.00000000E+00
fermie : 2.84241985E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.26390865E-02, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.26390865E-02, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.26390865E-02, ]
pressure_GPa: -3.7185E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Ni]
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 and magnetization densities in atomic spheres:
---------------------------------------------------------------------
Radius=ratsph(iatom), smearing ratsm= 0.0000. Diff(up-dn)=approximate z local magnetic moment.
Atom Radius up_density dn_density Total(up+dn) Diff(up-dn)
1 2.31145 4.848250 4.498062 9.346312 0.350189
---------------------------------------------------------------------
Sum: 4.848250 4.498062 9.346312 0.350189
Total magnetization (from the atomic spheres): 0.350189
Total magnetization (exact up - dn): 0.341836
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 5.317841854117668
Compensation charge over fine fft grid = 5.317851380700222
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1 - Spin component 1
0.31546 0.04298 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.04298 10.05015 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.05124 0.00000 0.00000 0.05626 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.05124 0.00000 0.00000 0.05626 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.05124 0.00000 0.00000 0.05626 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.05626 0.00000 0.00000 6.76258 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.05626 0.00000 0.00000 6.76258 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.05626 0.00000 0.00000 6.76258 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.35221 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.35221 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.35018 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.35221 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.31507 0.04727 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.04727 10.07589 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.05132 0.00000 0.00000 0.05938 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.05132 0.00000 0.00000 0.05938 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.05132 0.00000 0.00000 0.05938 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.05938 0.00000 0.00000 6.80441 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.05938 0.00000 0.00000 6.80441 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.05938 0.00000 0.00000 6.80441 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.34188 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.34188 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.34125 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.34188 ...
... only 12 components have been written...
Augmentation waves occupancies Rhoij:
Atom # 1 - Spin component 1
0.45917 0.00191 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00191 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.34837 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.34837 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.34837 0.00000 0.00000 0.00115 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00115 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00115 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00115 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.76564 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.76564 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.78613 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.76564 ...
... only 12 components have been written...
Atom # 1 - Spin component 2
0.45928 0.00198 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00198 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.36125 0.00000 0.00000 0.00121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.36125 0.00000 0.00000 0.00121 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.36125 0.00000 0.00000 0.00121 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00121 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00121 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00121 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.68118 0.00000 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.68118 0.00000 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.73651 0.00000 ...
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.68118 ...
... only 12 components have been written...
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 28.287E-10; max= 18.120E-07
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= 6.651835987757 6.651835987757 6.651835987757 bohr
= 3.520000000000 3.520000000000 3.520000000000 angstroms
Fermi (or HOMO) energy (hartree) = 0.28424 Average Vxc (hartree)= -0.42909
Magnetization (Bohr magneton)= 3.41836043E-01
Total spin up = 5.17091802E+00 Total spin down = 4.82908198E+00
Eigenvalues (hartree) for nkpt= 28 k points, SPIN UP:
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
0.05547 0.20217 0.21827 0.22746 0.24981 0.25932 1.17069 1.27086
1.28405 1.37123 1.50836 1.69784 1.70339 1.86424
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
Eigenvalues (hartree) for nkpt= 28 k points, SPIN DOWN:
kpt# 1, nband= 14, wtk= 0.02778, kpt= -0.0833 -0.1667 0.0000 (reduced coord)
0.05640 0.21416 0.23085 0.23988 0.26047 0.27035 1.17235 1.26972
1.28651 1.37223 1.51140 1.69824 1.70440 1.86331
occupation numbers for kpt# 1
1.00000 1.00000 1.00000 1.00000 1.00000 0.99559 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
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 : 7.75618731556528E+00
hartree : 3.64869958145300E+00
xc : -1.83565403365011E+00
Ewald energy : -3.44631323032630E+01
psp_core : 2.80209784833768E+00
local_psp : -1.44550359073103E+01
spherical_terms : -2.75146068521464E+00
internal : -3.92982981840821E+01
'-kT*entropy' : -1.53801562341550E-03
total_energy : -3.92998361997055E+01
total_energy_eV : -1.06940292846531E+03
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 2.12588661590152E+00
Ewald energy : -3.44631323032630E+01
psp_core : 2.80209784833768E+00
xc_dc : -3.18645157435947E+00
spherical_terms : -6.57670263744259E+00
internal : -3.92983020508258E+01
'-kT*entropy' : -1.53801562341550E-03
total_energy_dc : -3.92998400664492E+01
total_energy_dc_eV : -1.06940303368476E+03
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.26390865E-02 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.26390865E-02 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.26390865E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.7185E+02 GPa]
- sigma(1 1)= 3.71854701E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.71854701E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.71854701E+02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 6.6518359878E+00 6.6518359878E+00 6.6518359878E+00 Bohr
amu 5.86900000E+01
ecut 8.00000000E+00 Hartree
etotal1 -3.9299840066E+01
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getwfk -1
ixc -101130
jdtset 1
kpt -8.33333333E-02 -1.66666667E-01 0.00000000E+00
-8.33333333E-02 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -2.50000000E-01 0.00000000E+00
-8.33333333E-02 -2.50000000E-01 8.33333333E-02
-8.33333333E-02 5.00000000E-01 0.00000000E+00
-1.66666667E-01 -4.16666667E-01 0.00000000E+00
-8.33333333E-02 -4.16666667E-01 8.33333333E-02
-2.50000000E-01 -3.33333333E-01 0.00000000E+00
-1.66666667E-01 -3.33333333E-01 8.33333333E-02
-8.33333333E-02 -3.33333333E-01 1.66666667E-01
-8.33333333E-02 3.33333333E-01 0.00000000E+00
-1.66666667E-01 4.16666667E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 0.00000000E+00
-1.66666667E-01 5.00000000E-01 8.33333333E-02
-3.33333333E-01 -4.16666667E-01 0.00000000E+00
-2.50000000E-01 -4.16666667E-01 8.33333333E-02
-1.66666667E-01 -4.16666667E-01 1.66666667E-01
-8.33333333E-02 -4.16666667E-01 2.50000000E-01
-8.33333333E-02 1.66666667E-01 0.00000000E+00
-1.66666667E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.33333333E-01 0.00000000E+00
-3.33333333E-01 4.16666667E-01 0.00000000E+00
-4.16666667E-01 5.00000000E-01 0.00000000E+00
-3.33333333E-01 5.00000000E-01 8.33333333E-02
-2.50000000E-01 5.00000000E-01 1.66666667E-01
-8.33333333E-02 0.00000000E+00 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
-4.16666667E-01 0.00000000E+00 0.00000000E+00
kptrlatt 6 -6 6 -6 6 6 -6 -6 6
kptrlen 3.99110159E+01
P mkmem 28
natom 1
nband 14
ndtset 1
ngfft 12 12 12
ngfftdg 30 30 30
nkpt 28
nspden 2
nsppol 2
nstep 35
nsym 48
ntypat 1
occ 1.000000 1.000000 1.000000 1.000000 1.000000 0.999999
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occopt 7
pawecutdg 4.00000000E+01 Hartree
prtden 0
prteig 0
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
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 225
spinat 0.0000000000E+00 0.0000000000E+00 4.0000000000E+00
strten1 1.2639086502E-02 1.2639086502E-02 1.2639086502E-02
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
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tolvrs 1.00000000E-09
tsmear 7.50000000E-03 Hartree
typat 1
useylm 1
wtk 0.02778 0.02778 0.02778 0.05556 0.02778 0.02778
0.05556 0.02778 0.05556 0.05556 0.02778 0.02778
0.02778 0.05556 0.02778 0.05556 0.05556 0.05556
0.02778 0.02778 0.02778 0.02778 0.02778 0.05556
0.05556 0.00926 0.00926 0.00926
znucl 28.00000
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- Timing analysis has been suppressed with timopt=0
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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] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [3] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [4] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
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+Overall time at end (sec) : cpu= 4.8 wall= 4.8
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