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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 19h10 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t05/t05.abi
- output file -> t05.abo
- root for input files -> t05i
- root for output files -> t05o
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 = 17 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 = 1
- mband = 4 mffmem = 1 mkmem = 2
mpw = 150 nfft = 4096 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 5.168 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.020 Mbytes ; DEN or POT disk file : 0.208 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 (RF).
intxc = 0 iscf = -3 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 = 1
- mband = 4 mffmem = 1 mkmem = 32
- mkqmem = 32 mk1mem = 32 mpw = 150
nfft = 4096 nkpt = 32
================================================================================
P This job should need less than 2.607 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.295 Mbytes ; DEN or POT disk file : 0.033 Mbytes.
================================================================================
DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = -2 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 = 1
- mband = 4 mffmem = 1 mkmem = 2
mpw = 145 nfft = 4096 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 30 nfftf = 27000
================================================================================
P This job should need less than 3.834 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.020 Mbytes ; DEN or POT disk file : 0.208 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 1.0261212902E+01 1.0261212902E+01 1.0261212902E+01 Bohr
amu 2.80855000E+01
diemac 1.20000000E+01
ecut 5.00000000E+00 Hartree
- fftalg 512
getden1 0
getden2 0
getden3 1
getwfk1 0
getwfk2 1
getwfk3 0
iscf1 17
iscf2 -3
iscf3 -2
ixc 2
jdtset 1 2 3
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
kpt3 -2.60000000E-01 5.00000000E-01 0.00000000E+00
-2.40000000E-01 5.00000000E-01 0.00000000E+00
kptopt1 1
kptopt2 3
kptopt3 0
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen1 2.05224258E+01
kptrlen2 2.05224258E+01
kptrlen3 3.00000000E+01
P mkmem1 2
P mkmem2 32
P mkmem3 2
P mkqmem1 2
P mkqmem2 32
P mkqmem3 2
P mk1mem1 2
P mk1mem2 32
P mk1mem3 2
natom 2
nband1 4
nband2 4
nband3 4
nbdbuf1 0
nbdbuf2 0
nbdbuf3 2
ndtset 3
ngfft 16 16 16
ngfftdg 30 30 30
nkpt1 2
nkpt2 32
nkpt3 2
nqpt1 0
nqpt2 1
nqpt3 0
nstep 5
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
optdriver3 0
pawecutdg 2.00000000E+01 Hartree
prtden1 1
prtden2 0
prtden3 0
prtpot1 0
prtpot2 1
prtpot3 0
prtwf1 1
prtwf2 0
prtwf3 0
rfdir1 1 1 1
rfdir2 1 0 0
rfdir3 1 1 1
rfelfd1 0
rfelfd2 2
rfelfd3 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 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
tolvrs1 1.00000000E-20
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-20
tolwfr3 1.00000000E-20
typat 1 1
useylm 1
wtk1 0.75000 0.25000
wtk2 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
wtk3 1.00000 1.00000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3575000000E+00 1.3575000000E+00 1.3575000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5653032254E+00 2.5653032254E+00 2.5653032254E+00
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.
chkinp: Checking input parameters for consistency, jdtset= 3.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
cutoff_energies: {ecut: 5.0, pawecutdg: 20.0, }
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: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1306065 5.1306065 G(1)= -0.0974544 0.0974544 0.0974544
R(2)= 5.1306065 0.0000000 5.1306065 G(2)= 0.0974544 -0.0974544 0.0974544
R(3)= 5.1306065 5.1306065 0.0000000 G(3)= 0.0974544 0.0974544 -0.0974544
Unit cell volume ucvol= 2.7010716E+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)= 5.000 => boxcut(ratio)= 2.19072
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 20.000 => boxcut(ratio)= 2.05608
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/si_ps.736.lda
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/si_ps.736.lda
- silicon - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1
- 14.00000 4.00000 20071017 znucl, zion, pspdat
7 2 1 0 620 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw3
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.81165366
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 620 , AA= 0.65134E-04 BB= 0.16667E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 616 , AA= 0.65134E-04 BB= 0.16667E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 663 , AA= 0.65134E-04 BB= 0.16667E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 717 , AA= 0.65134E-04 BB= 0.16667E-01
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 = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
4.54064827E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 144.750 144.719
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -8.0504397856203 -8.050E+00 7.903E-03 3.789E+00
ETOT 2 -8.0324655320082 1.797E-02 1.919E-07 5.393E-01
ETOT 3 -8.0276549465632 4.811E-03 2.746E-06 6.115E-03
ETOT 4 -8.0276900502264 -3.510E-05 1.710E-08 1.468E-04
ETOT 5 -8.0276899239769 1.262E-07 1.983E-09 4.910E-06
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.00209628E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.00209628E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.00209628E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
density residual= 4.910E-06 exceeds tolvrs= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1306065, 5.1306065, ]
- [ 5.1306065, 0.0000000, 5.1306065, ]
- [ 5.1306065, 5.1306065, 0.0000000, ]
lattice_lengths: [ 7.25577, 7.25577, 7.25577, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7010716E+02
convergence: {deltae: 1.262E-07, res2: 4.910E-06, residm: 1.983E-09, diffor: null, }
etotal : -8.02768992E+00
entropy : 0.00000000E+00
fermie : 1.75333562E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 8.00209628E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 8.00209628E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 8.00209628E-05, ]
pressure_GPa: -2.3543E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ 3.56877646E-27, 1.46949619E-27, -3.14892040E-27, ]
- [ -3.56877646E-27, -1.46949619E-27, 3.14892040E-27, ]
force_length_stats: {min: 4.98109267E-27, max: 4.98109267E-27, mean: 4.98109267E-27, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.81165 1.32011219
2 1.81165 1.30125814
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.190981028236801
Compensation charge over fine fft grid = -0.190793199975598
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.43984 1.01199 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.01199 2.31394 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13713 0.00000 0.00000 0.29345 0.00000 0.00000
0.00000 0.00000 0.00000 0.13713 0.00000 0.00000 0.29345 0.00000
0.00000 0.00000 0.00000 0.00000 0.13713 0.00000 0.00000 0.29345
0.00000 0.00000 0.29345 0.00000 0.00000 0.62534 0.00000 0.00000
0.00000 0.00000 0.00000 0.29345 0.00000 0.00000 0.62534 0.00000
0.00000 0.00000 0.00000 0.00000 0.29345 0.00000 0.00000 0.62534
Atom # 2
0.43984 1.01199 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.01199 2.31394 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13713 0.00000 0.00000 0.29345 0.00000 0.00000
0.00000 0.00000 0.00000 0.13713 0.00000 0.00000 0.29345 0.00000
0.00000 0.00000 0.00000 0.00000 0.13713 0.00000 0.00000 0.29345
0.00000 0.00000 0.29345 0.00000 0.00000 0.62534 0.00000 0.00000
0.00000 0.00000 0.00000 0.29345 0.00000 0.00000 0.62534 0.00000
0.00000 0.00000 0.00000 0.00000 0.29345 0.00000 0.00000 0.62534
Augmentation waves occupancies Rhoij:
Atom # 1
0.09689 0.11560 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.11560 0.21349 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.40054 0.00000 0.00000 -0.08845 0.00000 0.00000
0.00000 0.00000 0.00000 1.40054 0.00000 0.00000 -0.08845 0.00000
0.00000 0.00000 0.00000 0.00000 1.40054 0.00000 0.00000 -0.08845
0.00000 0.00000 -0.08845 0.00000 0.00000 0.00942 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08845 0.00000 0.00000 0.00942 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08845 0.00000 0.00000 0.00942
Atom # 2
0.09689 0.11560 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.11560 0.21349 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.40054 0.00000 0.00000 -0.08845 0.00000 0.00000
0.00000 0.00000 0.00000 1.40054 0.00000 0.00000 -0.08845 0.00000
0.00000 0.00000 0.00000 0.00000 1.40054 0.00000 0.00000 -0.08845
0.00000 0.00000 -0.08845 0.00000 0.00000 0.00942 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08845 0.00000 0.00000 0.00942 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08845 0.00000 0.00000 0.00942
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 83.908E-11; max= 19.827E-10
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.9664E-26; max dE/dt= 2.5849E-26; 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 1.35750000000000 1.35750000000000 1.35750000000000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 2.8758352E-27 3.5687765E-27 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 1.4788138E-25 1.8351385E-25 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.261212901569 10.261212901569 10.261212901569 bohr
= 5.430000000000 5.430000000000 5.430000000000 angstroms
prteigrs : about to open file t05o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.17533 Average Vxc (hartree)= -0.35930
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 0.75000, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.13604 -0.03149 0.07189 0.12161
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 : 3.01295967526079E+00
hartree : 5.50986337839170E-01
xc : -6.92325724724285E+00
Ewald energy : -8.39947182979608E+00
psp_core : 1.68105436135424E-01
local_psp : -2.45730171726266E+00
spherical_terms : 6.02178950971407E+00
total_energy : -8.02618983535215E+00
total_energy_eV : -2.18403732542997E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.39811534411744E-01
Ewald energy : -8.39947182979608E+00
psp_core : 1.68105436135424E-01
xc_dc : -4.13622070467102E+00
spherical_terms : 4.20008563994302E+00
total_energy_dc : -8.02768992397692E+00
total_energy_dc_eV : -2.18444552030390E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 8.00209628E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 8.00209628E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 8.00209628E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -2.3543E+00 GPa]
- sigma(1 1)= 2.35429761E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.35429761E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 2.35429761E+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: 2, nkpt: 32, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 150, }
cutoff_energies: {ecut: 5.0, pawecutdg: 20.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 1, rfelfd: 2, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1306065 5.1306065 G(1)= -0.0974544 0.0974544 0.0974544
R(2)= 5.1306065 0.0000000 5.1306065 G(2)= 0.0974544 -0.0974544 0.0974544
R(3)= 5.1306065 5.1306065 0.0000000 G(3)= 0.0974544 0.0974544 -0.0974544
Unit cell volume ucvol= 2.7010716E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
setup1 : take into account q-point for computing boxcut.
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
ecut(hartree)= 5.000 => boxcut(ratio)= 2.19072
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 20.000 => boxcut(ratio)= 2.05608
--------------------------------------------------------------------------------
==> initialize data related to q vector <==
The list of irreducible perturbations for this q vector is:
1) idir= 1 ipert= 3
================================================================================
--------------------------------------------------------------------------------
Perturbation wavevector (in red.coord.) 0.000000 0.000000 0.000000
Perturbation : derivative vs k along direction 1
The set of symmetries contains only one element for this perturbation.
symkpt : not enough symmetry to change the number of k points.
--------------------------------------------------------------------------------
--------------------------------------------------------------------------------
Initialisation of the first-order wave-functions :
ireadwf= 0
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: -3, nstep: 5, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-20, }
...
iter 2DEtotal(Ha) deltaE(Ha) residm vres2
-ETOT 1 -10.653010371668 -1.065E+01 2.403E-02 0.000E+00
ETOT 2 -10.658998892892 -5.989E-03 3.803E-05 0.000E+00
ETOT 3 -10.659008728669 -9.836E-06 5.449E-08 0.000E+00
ETOT 4 -10.659008750644 -2.198E-08 1.296E-10 0.000E+00
ETOT 5 -10.659008750696 -5.209E-11 3.454E-13 0.000E+00
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum residual= 3.454E-13 exceeds tolwfr= 1.000E-20
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 18.589E-15; max= 34.540E-14
dfpt_looppert : ek2= 1.7997143397E+01
f-sum rule ratio= 1.3147697630E+00
prteigrs : about to open file t05t_1WF1_EIG
Expectation of eigenvalue derivatives (hartree) for nkpt= 32 k points:
(in case of degenerate eigenvalues, averaged derivative)
kpt# 1, nband= 4, wtk= 0.03125, kpt= -0.2500 0.5000 0.0000 (reduced coord)
-0.12504 -0.04338 0.21915 0.17881
prteigrs : prtvol=0 or 1, do not print more k-points.
Nine components of 2nd-order total energy (hartree) are
1,2,3: 0th-order hamiltonian combined with 1st-order wavefunctions
kin0= 4.10189740E+01 eigvalue= -1.03104822E+01 local= -4.42112803E+01
4,5,6: 1st-order hamiltonian combined with 1st and 0th-order wfs
kin1= -2.36621000E+01 Hartree= 0.00000000E+00 xc= 0.00000000E+00
7,8,9: eventually, occupation + non-local contributions
edocc= 0.00000000E+00 enl0= 2.41426700E+01 enl1= 2.36320963E+00
10: eventually, PAW "on-site" Hxc contribution: epaw1= 0.00000000E+00
1-10 gives the relaxation energy (to be shifted if some occ is /=2.0)
erelax= -1.06590088E+01
11 Contribution from 1st-order change of wavefunctions overlap
eovl1 = -9.56403124E-03
No Ewald or frozen-wf contrib.: the relaxation energy is the total one
2DEtotal= -0.1065900875E+02 Ha. Also 2DEtotal= -0.290046378682E+03 eV
( non-var. 2DEtotal : -1.0659009195E+01 Ha)
================================================================================
---- first-order wavefunction calculations are completed ----
respfn : d/dk was computed, but no 2DTE, so no DDB output.
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 145, }
cutoff_energies: {ecut: 5.0, pawecutdg: 20.0, }
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: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1306065 5.1306065 G(1)= -0.0974544 0.0974544 0.0974544
R(2)= 5.1306065 0.0000000 5.1306065 G(2)= 0.0974544 -0.0974544 0.0974544
R(3)= 5.1306065 5.1306065 0.0000000 G(3)= 0.0974544 0.0974544 -0.0974544
Unit cell volume ucvol= 2.7010716E+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)= 5.000 => boxcut(ratio)= 2.19072
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
ecut(hartree)= 20.000 => boxcut(ratio)= 2.05608
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file t05o_DS3_EIG
Non-SCF case, kpt 1 ( -0.26000 0.50000 0.00000), residuals and eigenvalues=
1.16E-13 1.81E-15 2.80E-15 7.12E-15
-1.3470E-01 -3.1120E-02 6.9943E-02 1.1989E-01
prteigrs : nnsclo,ikpt= 5 1 max resid (excl. the buffer)= 1.15699E-13
Non-SCF case, kpt 2 ( -0.24000 0.50000 0.00000), residuals and eigenvalues=
7.41E-14 1.98E-15 5.53E-15 1.15E-12
-1.3732E-01 -3.1990E-02 7.4318E-02 1.2343E-01
prteigrs : nnsclo,ikpt= 5 2 max resid (excl. the buffer)= 7.41155E-14
scprqt: WARNING -
nstep= 5 was not enough non-SCF iterations to converge;
maximum residual= 1.157E-13 exceeds tolwfr= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1306065, 5.1306065, ]
- [ 5.1306065, 0.0000000, 5.1306065, ]
- [ 5.1306065, 5.1306065, 0.0000000, ]
lattice_lengths: [ 7.25577, 7.25577, 7.25577, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7010716E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 1.157E-13, diffor: 0.000E+00, }
etotal : -8.02768992E+00
entropy : 0.00000000E+00
fermie : 1.75333562E-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 1.81165 1.32011219
2 1.81165 1.30125814
PAW TEST:
==== Compensation charge inside spheres ============
Compensation charge over spherical meshes = -0.190793408797421
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.43984 1.01198 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.01198 2.31391 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13713 0.00000 0.00000 0.29345 0.00000 0.00000
0.00000 0.00000 0.00000 0.13713 0.00000 0.00000 0.29345 0.00000
0.00000 0.00000 0.00000 0.00000 0.13713 0.00000 0.00000 0.29345
0.00000 0.00000 0.29345 0.00000 0.00000 0.62534 0.00000 0.00000
0.00000 0.00000 0.00000 0.29345 0.00000 0.00000 0.62534 0.00000
0.00000 0.00000 0.00000 0.00000 0.29345 0.00000 0.00000 0.62534
Atom # 2
0.43984 1.01198 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
1.01198 2.31391 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13713 0.00000 0.00000 0.29345 0.00000 0.00000
0.00000 0.00000 0.00000 0.13713 0.00000 0.00000 0.29345 0.00000
0.00000 0.00000 0.00000 0.00000 0.13713 0.00000 0.00000 0.29345
0.00000 0.00000 0.29345 0.00000 0.00000 0.62534 0.00000 0.00000
0.00000 0.00000 0.00000 0.29345 0.00000 0.00000 0.62534 0.00000
0.00000 0.00000 0.00000 0.00000 0.29345 0.00000 0.00000 0.62534
Augmentation waves occupancies Rhoij:
Atom # 1
0.09689 0.11560 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.11560 0.21349 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.40054 0.00000 0.00000 -0.08845 0.00000 0.00000
0.00000 0.00000 0.00000 1.40054 0.00000 0.00000 -0.08845 0.00000
0.00000 0.00000 0.00000 0.00000 1.40054 0.00000 0.00000 -0.08845
0.00000 0.00000 -0.08845 0.00000 0.00000 0.00942 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08845 0.00000 0.00000 0.00942 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08845 0.00000 0.00000 0.00942
Atom # 2
0.09689 0.11560 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.11560 0.21349 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.40054 0.00000 0.00000 -0.08845 0.00000 0.00000
0.00000 0.00000 0.00000 1.40054 0.00000 0.00000 -0.08845 0.00000
0.00000 0.00000 0.00000 0.00000 1.40054 0.00000 0.00000 -0.08845
0.00000 0.00000 -0.08845 0.00000 0.00000 0.00942 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08845 0.00000 0.00000 0.00942 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08845 0.00000 0.00000 0.00942
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 48.400E-15; max= 11.570E-14
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.35750000000000 1.35750000000000 1.35750000000000
length scales= 10.261212901569 10.261212901569 10.261212901569 bohr
= 5.430000000000 5.430000000000 5.430000000000 angstroms
prteigrs : about to open file t05o_DS3_EIG
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 1.00000, kpt= -0.2600 0.5000 0.0000 (reduced coord)
-0.13470 -0.03112 0.06994 0.11989
kpt# 2, nband= 4, wtk= 1.00000, kpt= -0.2400 0.5000 0.0000 (reduced coord)
-0.13732 -0.03199 0.07432 0.12343
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0261212902E+01 1.0261212902E+01 1.0261212902E+01 Bohr
amu 2.80855000E+01
diemac 1.20000000E+01
ecut 5.00000000E+00 Hartree
etotal1 -8.0276899240E+00
etotal2 -1.0659008751E+01
fcart1 3.5687764581E-27 1.4694961886E-27 -3.1489204042E-27
-3.5687764581E-27 -1.4694961886E-27 3.1489204042E-27
- fftalg 512
getden1 0
getden2 0
getden3 1
getwfk1 0
getwfk2 1
getwfk3 0
iscf1 17
iscf2 -3
iscf3 -2
ixc 2
jdtset 1 2 3
kpt1 -2.50000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 0.00000000E+00 0.00000000E+00
kpt2 -2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 -2.50000000E-01 0.00000000E+00
-2.50000000E-01 -2.50000000E-01 2.50000000E-01
-2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 2.50000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 2.50000000E-01
-2.50000000E-01 5.00000000E-01 5.00000000E-01
0.00000000E+00 -2.50000000E-01 0.00000000E+00
2.50000000E-01 -2.50000000E-01 2.50000000E-01
5.00000000E-01 -2.50000000E-01 5.00000000E-01
-2.50000000E-01 -2.50000000E-01 -2.50000000E-01
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 2.50000000E-01
-2.50000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 2.50000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 5.00000000E-01
-2.50000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 2.50000000E-01
2.50000000E-01 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 -2.50000000E-01
0.00000000E+00 -2.50000000E-01 5.00000000E-01
2.50000000E-01 -2.50000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
2.50000000E-01 0.00000000E+00 5.00000000E-01
5.00000000E-01 0.00000000E+00 -2.50000000E-01
0.00000000E+00 2.50000000E-01 5.00000000E-01
2.50000000E-01 2.50000000E-01 -2.50000000E-01
0.00000000E+00 5.00000000E-01 -2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
kpt3 -2.60000000E-01 5.00000000E-01 0.00000000E+00
-2.40000000E-01 5.00000000E-01 0.00000000E+00
kptopt1 1
kptopt2 3
kptopt3 0
kptrlatt 2 -2 2 -2 2 2 -2 -2 2
kptrlen1 2.05224258E+01
kptrlen2 2.05224258E+01
kptrlen3 3.00000000E+01
P mkmem1 2
P mkmem2 32
P mkmem3 2
P mkqmem1 2
P mkqmem2 32
P mkqmem3 2
P mk1mem1 2
P mk1mem2 32
P mk1mem3 2
natom 2
nband1 4
nband2 4
nband3 4
nbdbuf1 0
nbdbuf2 0
nbdbuf3 2
ndtset 3
ngfft 16 16 16
ngfftdg 30 30 30
nkpt1 2
nkpt2 32
nkpt3 2
nqpt1 0
nqpt2 1
nqpt3 0
nstep 5
nsym 48
ntypat 1
occ1 2.000000 2.000000 2.000000 2.000000
occ2 2.000000 2.000000 2.000000 2.000000
optdriver1 0
optdriver2 1
optdriver3 0
pawecutdg 2.00000000E+01 Hartree
prtden1 1
prtden2 0
prtden3 0
prtpot1 0
prtpot2 1
prtpot3 0
prtwf1 1
prtwf2 0
prtwf3 0
rfdir1 1 1 1
rfdir2 1 0 0
rfdir3 1 1 1
rfelfd1 0
rfelfd2 2
rfelfd3 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 227
strten1 8.0020962777E-05 8.0020962777E-05 8.0020962777E-05
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
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
tolvrs1 1.00000000E-20
tolvrs2 0.00000000E+00
tolvrs3 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-20
tolwfr3 1.00000000E-20
typat 1 1
useylm 1
wtk1 0.75000 0.25000
wtk2 0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125 0.03125 0.03125 0.03125 0.03125
0.03125 0.03125
wtk3 1.00000 1.00000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3575000000E+00 1.3575000000E+00 1.3575000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5653032254E+00 2.5653032254E+00 2.5653032254E+00
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] Projector augmented-wave formulation of response to strain and electric-field perturbation
- within density functional perturbation theory
- A. Martin, M. Torrent, and R. Caracas. Phys. Rev. B 99, 094112 (2019)
- Comment: in case Elastic constants, Born Effective charges, piezoelectric tensor
- are computed within the Projector Augmented-Wave (PAW) approach.
- Strong suggestion to cite this paper in your publications.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#martin2019
-
- [2] Projector augmented-wave approach to density-functional perturbation theory.
- C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 73, 235101 (2006).
- Comparison between projector augmented-wave and ultrasoft pseudopotential formalisms
- at the density-functional perturbation theory level.
- C. Audouze, F. Jollet, M. Torrent and X. Gonze, Phys. Rev. B 78, 035105 (2008).
- Comment: to be cited in case the computation of response function with PAW, i.e. (rfphon=1 or rfelfd=1) and usepaw=1.
- Strong suggestion to cite these papers.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#audouze2006,
- and https://docs.abinit.org/theory/bibliography/#audouze2008
-
- [3] 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
-
- [4] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [5] First-principles responses of solids to atomic displacements and homogeneous electric fields:,
- implementation of a conjugate-gradient algorithm. X. Gonze, Phys. Rev. B55, 10337 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997
-
- [6] Dynamical matrices, Born effective charges, dielectric permittivity tensors, and ,
- interatomic force constants from density-functional perturbation theory,
- X. Gonze and C. Lee, Phys. Rev. B55, 10355 (1997).
- Comment: Non-vanishing rfphon and/or rfelfd, in the norm-conserving case.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze1997a
-
- [7] 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
-
- [8] 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= 0.9 wall= 0.9
================================================================================
Calculation completed.
.Delivered 16 WARNINGs and 6 COMMENTs to log file.
+Overall time at end (sec) : cpu= 0.9 wall= 0.9
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