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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 19h01 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/libxc_t23-t24/t24.abi
- output file -> t24.abo
- root for input files -> t24i
- root for output files -> t24o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Si.xml
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 3
mpw = 95 nfft = 4096 nkpt = 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 4.883 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.024 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 8
lnmax = 4 mgfft = 16 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 2
- mband = 5 mffmem = 1 mkmem = 3
mpw = 95 nfft = 4096 nkpt = 3
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 4.883 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.024 Mbytes ; DEN or POT disk file : 0.107 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 1.0260000000E+01 1.0260000000E+01 1.0260000000E+01 Bohr
amu 2.80855000E+01
diemac 1.20000000E+01
ecut 6.00000000E+00 Hartree
enunit 1
- fftalg 512
getden1 0
getden2 1
getkden1 0
getkden2 1
getwfk1 0
getwfk2 1
irdden1 1
irdden2 0
irdkden1 1
irdkden2 0
irdwfk1 1
irdwfk2 0
iscf 7
istwfk 2 3 7
ixc -208012
jdtset 1 2
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.45098311E+01
P mkmem 3
natom 2
nband 5
ndtset 2
ngfft 16 16 16
ngfftdg 24 24 24
nkpt 3
nstep 20
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000
optforces 0
optstress 0
pawecutdg 1.00000000E+01 Hartree
pawxcdev 0
prtkden 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 227
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
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolvrs 1.00000000E-12
typat 1 1
usekden 1
useylm 1
wtk 0.12500 0.50000 0.37500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3573395400E+00 1.3573395400E+00 1.3573395400E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5650000000E+00 2.5650000000E+00 2.5650000000E+00
xc_taupos1 1.00000000E-14
xc_taupos2 1.00000000E-08
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 3, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 95, }
cutoff_energies: {ecut: 6.0, pawecutdg: 10.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
Unit cell volume ucvol= 2.7001139E+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)= 6.000 => boxcut(ratio)= 2.00008
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.32388
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= 13.501049 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/Psdj_paw_pbe_std/Si.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Si.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pbe_std/Si.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.90944987
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=2001 , AA= 0.43309E-03 BB= 0.60633E-02
Shapefunction is BESSEL type: shapef(r,l)=aa(1,l)*jl(q(1,l)*r)+aa(2,l)*jl(q(2,l)*r)
Radius for shape functions = 1.60149249
mmax= 2001
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for (t)coretau kinetic 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 1772 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
7.57129588E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t24i_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 182.375 182.245
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.1789728486974 -5.179E+00 5.768E-22 1.607E-16
At SCF step 1 vres2 = 1.61E-16 < tolvrs= 1.00E-12 =>converged.
Result for kinetic energy density :
--------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3]
) Maximum= 5.4595E-02 at reduced coord. 0.2500 0.2500 0.2500
) Minimum= 1.4403E-03 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 3.2801E+00
--------------------------------------------------------------------------------
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1300000, 5.1300000, ]
- [ 5.1300000, 0.0000000, 5.1300000, ]
- [ 5.1300000, 5.1300000, 0.0000000, ]
lattice_lengths: [ 7.25492, 7.25492, 7.25492, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7001139E+02
convergence: {deltae: -5.179E+00, res2: 1.607E-16, residm: 5.768E-22, diffor: 0.000E+00, }
etotal : -5.17897285E+00
entropy : 0.00000000E+00
fermie : 1.79594876E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90945 1.53578032
2 1.90945 1.53578032
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.214723418744424
Compensation charge over fine fft grid = -0.214723907077616
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (eV):
Atom # 1
10.33155 924.33974 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
924.33974 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 2.95750 0.00000 0.00000 -23.04709 0.00000 0.00000
0.00000 0.00000 0.00000 2.95750 0.00000 0.00000 -23.04709 0.00000
0.00000 0.00000 0.00000 0.00000 2.95750 0.00000 0.00000 -23.04709
0.00000 0.00000 -23.04709 0.00000 0.00000 140.49187 0.00000 0.00000
0.00000 0.00000 0.00000 -23.04709 0.00000 0.00000 140.49187 0.00000
0.00000 0.00000 0.00000 0.00000 -23.04709 0.00000 0.00000 140.49187
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 2721.1).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Atom # 2
10.33155 924.33974 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
924.33974 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 2.95750 0.00000 0.00000 -23.04709 0.00000 0.00000
0.00000 0.00000 0.00000 2.95750 0.00000 0.00000 -23.04709 0.00000
0.00000 0.00000 0.00000 0.00000 2.95750 0.00000 0.00000 -23.04709
0.00000 0.00000 -23.04709 0.00000 0.00000 140.49187 0.00000 0.00000
0.00000 0.00000 0.00000 -23.04709 0.00000 0.00000 140.49187 0.00000
0.00000 0.00000 0.00000 0.00000 -23.04709 0.00000 0.00000 140.49187
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 2721.1).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Augmentation waves occupancies Rhoij:
Atom # 1
0.81120 0.00317 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00317 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.26898 0.00000 0.00000 0.01078 0.00000 0.00000
0.00000 0.00000 0.00000 1.26898 0.00000 0.00000 0.01078 0.00000
0.00000 0.00000 0.00000 0.00000 1.26898 0.00000 0.00000 0.01078
0.00000 0.00000 0.01078 0.00000 0.00000 0.00010 0.00000 0.00000
0.00000 0.00000 0.00000 0.01078 0.00000 0.00000 0.00010 0.00000
0.00000 0.00000 0.00000 0.00000 0.01078 0.00000 0.00000 0.00010
Atom # 2
0.81120 0.00317 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00317 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.26898 0.00000 0.00000 0.01078 0.00000 0.00000
0.00000 0.00000 0.00000 1.26898 0.00000 0.00000 0.01078 0.00000
0.00000 0.00000 0.00000 0.00000 1.26898 0.00000 0.00000 0.01078
0.00000 0.00000 0.01078 0.00000 0.00000 0.00010 0.00000 0.00000
0.00000 0.00000 0.00000 0.01078 0.00000 0.00000 0.00010 0.00000
0.00000 0.00000 0.00000 0.00000 0.01078 0.00000 0.00000 0.00010
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 47.145E-24; max= 57.684E-23
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35733954003335 1.35733954003335 1.35733954003335
length scales= 10.260000000000 10.260000000000 10.260000000000 bohr
= 5.429358160133 5.429358160133 5.429358160133 angstroms
prteigrs : about to open file t24o_DS1_EIG
Fermi (or HOMO) energy (eV) = 4.88703 Average Vxc (eV)= -8.66740
Eigenvalues ( eV ) for nkpt= 3 k points:
kpt# 1, nband= 5, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-6.75246 4.88703 4.88703 4.88703 8.35666
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 : 3.28012790199982E+00
hartree : 7.05452714088925E-01
xc : -6.26083382644105E-01
Ewald energy : -8.40046478618609E+00
psp_core : 2.80406532694243E-01
local_psp : -2.48265108471482E+00
spherical_terms : 2.06423925606462E+00
total_energy : -5.17897284869740E+00
total_energy_eV : -1.40927018186423E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.09120171600632E-01
Ewald energy : -8.40046478618609E+00
psp_core : 2.80406532694243E-01
xc_dc : 2.13406291691129E+00
spherical_terms : 6.97902316337560E-01
total_energy_dc : -5.17897284864237E+00
total_energy_dc_eV : -1.40927018184925E+02
...
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 3, mband: 5, nsppol: 1, nspinor: 1, nspden: 1, mpw: 95, }
cutoff_energies: {ecut: 6.0, pawecutdg: 10.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
mkfilename : getkden/=0, take file _KDEN from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1300000 5.1300000 G(1)= -0.0974659 0.0974659 0.0974659
R(2)= 5.1300000 0.0000000 5.1300000 G(2)= 0.0974659 -0.0974659 0.0974659
R(3)= 5.1300000 5.1300000 0.0000000 G(3)= 0.0974659 0.0974659 -0.0974659
Unit cell volume ucvol= 2.7001139E+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)= 6.000 => boxcut(ratio)= 2.00008
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 10.000 => boxcut(ratio)= 2.32388
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= 13.501049 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t24o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 182.375 182.245
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 20, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-12, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -5.1788982201261 -5.179E+00 1.425E-13 6.633E-05
ETOT 2 -5.1788889687530 9.251E-06 1.020E-14 1.119E-05
ETOT 3 -5.1788867768506 2.192E-06 1.254E-12 1.155E-06
ETOT 4 -5.1788848545165 1.922E-06 1.964E-13 1.677E-07
ETOT 5 -5.1788837853760 1.069E-06 4.731E-14 2.642E-08
ETOT 6 -5.1788841639246 -3.785E-07 5.961E-15 1.469E-09
ETOT 7 -5.1788841295942 3.433E-08 9.536E-17 1.160E-10
ETOT 8 -5.1788841341426 -4.548E-09 2.991E-18 9.428E-12
ETOT 9 -5.1788841503185 -1.618E-08 1.659E-17 4.544E-13
At SCF step 9 vres2 = 4.54E-13 < tolvrs= 1.00E-12 =>converged.
Result for kinetic energy density :
--------------------------------------------------------------------------------
Total kinetic energy density [Ha/Bohr^3]
) Maximum= 5.4593E-02 at reduced coord. 0.2500 0.2500 0.2500
) Minimum= 1.4394E-03 at reduced coord. 0.5000 0.5000 0.5000
Integrated= 3.2803E+00
--------------------------------------------------------------------------------
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1300000, 5.1300000, ]
- [ 5.1300000, 0.0000000, 5.1300000, ]
- [ 5.1300000, 5.1300000, 0.0000000, ]
lattice_lengths: [ 7.25492, 7.25492, 7.25492, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7001139E+02
convergence: {deltae: -1.618E-08, res2: 4.544E-13, residm: 1.659E-17, diffor: 0.000E+00, }
etotal : -5.17888415E+00
entropy : 0.00000000E+00
fermie : 1.79618478E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.90945 1.53582944
2 1.90945 1.53582944
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.214725420014729
Compensation charge over fine fft grid = -0.214725908352473
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (eV):
Atom # 1
10.33134 924.31697 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
924.31697 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 2.95745 0.00000 0.00000 -23.04643 0.00000 0.00000
0.00000 0.00000 0.00000 2.95745 0.00000 0.00000 -23.04643 0.00000
0.00000 0.00000 0.00000 0.00000 2.95745 0.00000 0.00000 -23.04643
0.00000 0.00000 -23.04643 0.00000 0.00000 140.48327 0.00000 0.00000
0.00000 0.00000 0.00000 -23.04643 0.00000 0.00000 140.48327 0.00000
0.00000 0.00000 0.00000 0.00000 -23.04643 0.00000 0.00000 140.48327
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 2721.1).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Atom # 2
10.33134 924.31697 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
924.31697 ********* 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 2.95745 0.00000 0.00000 -23.04643 0.00000 0.00000
0.00000 0.00000 0.00000 2.95745 0.00000 0.00000 -23.04643 0.00000
0.00000 0.00000 0.00000 0.00000 2.95745 0.00000 0.00000 -23.04643
0.00000 0.00000 -23.04643 0.00000 0.00000 140.48327 0.00000 0.00000
0.00000 0.00000 0.00000 -23.04643 0.00000 0.00000 140.48327 0.00000
0.00000 0.00000 0.00000 0.00000 -23.04643 0.00000 0.00000 140.48327
pawio_print_ij: WARNING -
The matrix seems to have high value(s) !
( 1 components have a value greater than 2721.1).
It can cause instabilities during SCF convergence.
Action: you should check your atomic dataset (psp file)
and look for "high" projector functions...
Augmentation waves occupancies Rhoij:
Atom # 1
0.81125 0.00317 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00317 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.26901 0.00000 0.00000 0.01078 0.00000 0.00000
0.00000 0.00000 0.00000 1.26901 0.00000 0.00000 0.01078 0.00000
0.00000 0.00000 0.00000 0.00000 1.26901 0.00000 0.00000 0.01078
0.00000 0.00000 0.01078 0.00000 0.00000 0.00010 0.00000 0.00000
0.00000 0.00000 0.00000 0.01078 0.00000 0.00000 0.00010 0.00000
0.00000 0.00000 0.00000 0.00000 0.01078 0.00000 0.00000 0.00010
Atom # 2
0.81125 0.00317 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00317 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.26901 0.00000 0.00000 0.01078 0.00000 0.00000
0.00000 0.00000 0.00000 1.26901 0.00000 0.00000 0.01078 0.00000
0.00000 0.00000 0.00000 0.00000 1.26901 0.00000 0.00000 0.01078
0.00000 0.00000 0.01078 0.00000 0.00000 0.00010 0.00000 0.00000
0.00000 0.00000 0.00000 0.01078 0.00000 0.00000 0.00010 0.00000
0.00000 0.00000 0.00000 0.00000 0.01078 0.00000 0.00000 0.00010
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 28.595E-19; max= 16.587E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35733954003335 1.35733954003335 1.35733954003335
length scales= 10.260000000000 10.260000000000 10.260000000000 bohr
= 5.429358160133 5.429358160133 5.429358160133 angstroms
prteigrs : about to open file t24o_DS2_EIG
Fermi (or HOMO) energy (eV) = 4.88767 Average Vxc (eV)= -8.66501
Eigenvalues ( eV ) for nkpt= 3 k points:
kpt# 1, nband= 5, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-6.75132 4.88767 4.88767 4.88767 8.35790
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 : 3.28026593351343E+00
hartree : 7.05577450894606E-01
xc : -6.26087291241540E-01
Ewald energy : -8.40046478618609E+00
psp_core : 2.80406532694243E-01
local_psp : -2.48286325535908E+00
spherical_terms : 2.06428126536591E+00
total_energy : -5.17888415031852E+00
total_energy_eV : -1.40924604580787E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.09383281067964E-01
Ewald energy : -8.40046478618609E+00
psp_core : 2.80406532694243E-01
xc_dc : 2.13385246344001E+00
spherical_terms : 6.97938369042956E-01
total_energy_dc : -5.17888413994092E+00
total_energy_dc_eV : -1.40924604298398E+02
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0260000000E+01 1.0260000000E+01 1.0260000000E+01 Bohr
amu 2.80855000E+01
diemac 1.20000000E+01
ecut 6.00000000E+00 Hartree
enunit 1
etotal1 -5.1789728487E+00
etotal2 -5.1788841503E+00
fcart1 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
fcart2 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
- fftalg 512
getden1 0
getden2 1
getkden1 0
getkden2 1
getwfk1 0
getwfk2 1
irdden1 1
irdden2 0
irdkden1 1
irdkden2 0
irdwfk1 1
irdwfk2 0
iscf 7
istwfk 2 3 7
ixc -208012
jdtset 1 2
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.45098311E+01
P mkmem 3
natom 2
nband 5
ndtset 2
ngfft 16 16 16
ngfftdg 24 24 24
nkpt 3
nstep 20
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000 0.000000
optforces 0
optstress 0
pawecutdg 1.00000000E+01 Hartree
pawxcdev 0
prtkden 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 227
strten1 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
strten2 9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
9.9999999999E+99 9.9999999999E+99 9.9999999999E+99
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
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolvrs 1.00000000E-12
typat 1 1
usekden 1
useylm 1
wtk 0.12500 0.50000 0.37500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3573395400E+00 1.3573395400E+00 1.3573395400E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5650000000E+00 2.5650000000E+00 2.5650000000E+00
xc_taupos1 1.00000000E-14
xc_taupos2 1.00000000E-08
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 14.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [2] 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
-
- Proc. 0 individual time (sec): cpu= 17.0 wall= 17.1
================================================================================
Calculation completed.
.Delivered 43 WARNINGs and 11 COMMENTs to log file.
+Overall time at end (sec) : cpu= 17.0 wall= 17.1
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