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.Version 9.11.6.7 of ABINIT
.(MPI version, prepared for a x86_64_linux_nvhpc23.9-0 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 : Thu 25 Jan 2024.
- ( at 11h07 )
- input file -> /home/sarrautem/abinit/tests/Test_suite/gpu2_t01/t01.abi
- output file -> t01.abo
- root for input files -> t01i
- root for output files -> t01o
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 = 2 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 12 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 = 4 mffmem = 1 mkmem = 2
mpw = 74 nfft = 1728 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
P This job should need less than 4.644 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.011 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 = 2 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 15 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 = 4 mffmem = 1 mkmem = 2
mpw = 113 nfft = 3375 nkpt = 2
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 24 nfftf = 13824
================================================================================
memory : COMMENT -
The determination of memory needs at this stage is meaningless,
since getcell = -1 is non-zero, while idtset= 2.
The following numbers are obtained by supposing that acell and rprim
are NOT taken from a previous dataset. You cannot rely on them.
P This job should need less than 4.898 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.016 Mbytes ; DEN or POT disk file : 0.107 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 3 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 1
-
-outvars: echo values of preprocessed input variables --------
acell 1.0400000000E+01 1.0400000000E+01 1.0400000000E+01 Bohr
amu 2.80855000E+01
chksymbreak 0
dilatmx 1.01000000E+00
ecut1 3.00000000E+00 Hartree
ecut2 4.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
- fftalg 401
getcell -1
- gpu_option 2
-invol_blk_sliced 0
ionmov 2
ixc 11
jdtset 1 2
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.47078210E+01
P mkmem 2
natom 2
nband 4
ndtset 2
ngfft1 12 12 12
ngfft2 15 15 15
ngfftdg 24 24 24
nkpt 2
nblock_lobpcg 4
nstep 20
nsym 48
ntime 4
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000
optcell 1
pawecutdg 1.00000000E+01 Hartree
prtden 0
prteig 0
prtwf 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
toldfe 1.00000000E-08 Hartree
tolmxf 1.00000000E-04
typat 1 1
- useylm 1
- wfoptalg 114
wtk 0.25000 0.75000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.3758607423E+00 1.3758607423E+00 1.3758607423E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.6000000000E+00 2.6000000000E+00 2.6000000000E+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.
================================================================================
== 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: 74, }
cutoff_energies: {ecut: 3.0, pawecutdg: 10.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 1, iscf: 17, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.2000000 5.2000000 G(1)= -0.0961538 0.0961538 0.0961538
R(2)= 5.2000000 0.0000000 5.2000000 G(2)= 0.0961538 -0.0961538 0.0961538
R(3)= 5.2000000 5.2000000 0.0000000 G(3)= 0.0961538 0.0961538 -0.0961538
Unit cell volume ucvol= 2.8121600E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 12 12 12
ecut(hartree)= 3.060 => boxcut(ratio)= 2.07212
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 10.201 => boxcut(ratio)= 2.26990
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= 13.140006 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/sarrautem/abinit/tests/Pspdir/si_ps.736.pbe
- pspatm: opening atomic psp file /home/sarrautem/abinit/tests/Pspdir/si_ps.736.pbe
- silicon - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1
- 14.00000 4.00000 20071017 znucl, zion, pspdat
7 11 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
5.56877689E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 72.500 72.452
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: (1/4) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -7.9496563359621 -7.950E+00 1.406E-05 1.706E+00
ETOT 2 -7.9325258238421 1.713E-02 9.798E-10 2.957E-01
ETOT 3 -7.9288086691381 3.717E-03 2.110E-08 4.296E-03
ETOT 4 -7.9290334425936 -2.248E-04 4.248E-09 5.763E-05
ETOT 5 -7.9290362449793 -2.802E-06 6.861E-11 3.104E-06
ETOT 6 -7.9290366166527 -3.717E-07 6.398E-12 2.150E-08
ETOT 7 -7.9290366202568 -3.604E-09 3.869E-14 1.253E-09
ETOT 8 -7.9290366203654 -1.086E-10 2.586E-15 1.232E-11
At SCF step 8, etot is converged :
for the second time, diff in etot= 1.086E-10 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.10117355E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.10117355E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.10117355E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.2000000, 5.2000000, ]
- [ 5.2000000, 0.0000000, 5.2000000, ]
- [ 5.2000000, 5.2000000, 0.0000000, ]
lattice_lengths: [ 7.35391, 7.35391, 7.35391, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.8121600E+02
convergence: {deltae: -1.086E-10, res2: 1.232E-11, residm: 2.586E-15, diffor: null, }
etotal : -7.92903662E+00
entropy : 0.00000000E+00
fermie : 1.67514680E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.10117355E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.10117355E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.10117355E-05, ]
pressure_GPa: -1.5008E+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
- [ -1.24275933E-27, 1.24275933E-27, 4.14253111E-28, ]
- [ 1.24275933E-27, -1.24275933E-27, -4.14253111E-28, ]
force_length_stats: {min: 1.80568745E-27, max: 1.80568745E-27, mean: 1.80568745E-27, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.81165 1.21599427
2 1.81165 1.21599427
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.231924364176679
Compensation charge over fine fft grid = -0.231925393660658
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.40798 0.93032 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.93032 2.10687 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13041 0.00000 0.00000 0.27655 0.00000 0.00000
0.00000 0.00000 0.00000 0.13041 0.00000 0.00000 0.27655 0.00000
0.00000 0.00000 0.00000 0.00000 0.13041 0.00000 0.00000 0.27655
0.00000 0.00000 0.27655 0.00000 0.00000 0.58383 0.00000 0.00000
0.00000 0.00000 0.00000 0.27655 0.00000 0.00000 0.58383 0.00000
0.00000 0.00000 0.00000 0.00000 0.27655 0.00000 0.00000 0.58383
Atom # 2
0.40798 0.93032 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.93032 2.10687 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13041 0.00000 0.00000 0.27655 0.00000 0.00000
0.00000 0.00000 0.00000 0.13041 0.00000 0.00000 0.27655 0.00000
0.00000 0.00000 0.00000 0.00000 0.13041 0.00000 0.00000 0.27655
0.00000 0.00000 0.27655 0.00000 0.00000 0.58383 0.00000 0.00000
0.00000 0.00000 0.00000 0.27655 0.00000 0.00000 0.58383 0.00000
0.00000 0.00000 0.00000 0.00000 0.27655 0.00000 0.00000 0.58383
Augmentation waves occupancies Rhoij:
Atom # 1
0.42394 -0.58930 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.58930 0.84588 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.99205 0.00000 0.00000 -0.30099 0.00000 0.00000
0.00000 0.00000 0.00000 1.99205 0.00000 0.00000 -0.30099 0.00000
0.00000 0.00000 0.00000 0.00000 1.99205 0.00000 0.00000 -0.30099
0.00000 0.00000 -0.30099 0.00000 0.00000 0.04770 0.00000 0.00000
0.00000 0.00000 0.00000 -0.30099 0.00000 0.00000 0.04770 0.00000
0.00000 0.00000 0.00000 0.00000 -0.30099 0.00000 0.00000 0.04770
Atom # 2
0.42394 -0.58930 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.58930 0.84588 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.99205 0.00000 0.00000 -0.30099 0.00000 0.00000
0.00000 0.00000 0.00000 1.99205 0.00000 0.00000 -0.30099 0.00000
0.00000 0.00000 0.00000 0.00000 1.99205 0.00000 0.00000 -0.30099
0.00000 0.00000 -0.30099 0.00000 0.00000 0.04770 0.00000 0.00000
0.00000 0.00000 0.00000 -0.30099 0.00000 0.00000 0.04770 0.00000
0.00000 0.00000 0.00000 0.00000 -0.30099 0.00000 0.00000 0.04770
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.60000000000000E+00 2.60000000000000E+00 2.60000000000000E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.50000000000000E-01 2.50000000000000E-01 2.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.24276E-27 1.04251E-27 (free atoms)
-1.24275933376356E-27 1.24275933376356E-27 4.14253111254521E-28
1.24275933376356E-27 -1.24275933376356E-27 -4.14253111254521E-28
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-8.61646471409404E-27 4.30823235704702E-27 3.53213446761505E-43
8.61646471409404E-27 -4.30823235704702E-27 -3.53213446761505E-43
Scale of Primitive Cell (acell) [bohr]
1.04000000000000E+01 1.04000000000000E+01 1.04000000000000E+01
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 5.20000000000000E+00 5.20000000000000E+00
5.20000000000000E+00 0.00000000000000E+00 5.20000000000000E+00
5.20000000000000E+00 5.20000000000000E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.81216000000000E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
7.35391052434009E+00 7.35391052434009E+00 7.35391052434009E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
5.10117354805290E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 5.10117354805290E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 5.10117354805290E-05
Total energy (etotal) [Ha]= -7.92903662036545E+00
--- Iteration: (2/4) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -7.9290948264958 -7.929E+00 2.455E-13 3.766E-04
ETOT 2 -7.9290995217764 -4.695E-06 5.500E-14 1.523E-05
ETOT 3 -7.9290999929537 -4.712E-07 5.399E-12 3.286E-06
ETOT 4 -7.9291002107775 -2.178E-07 2.384E-12 1.123E-07
ETOT 5 -7.9291002202503 -9.473E-09 4.624E-14 1.880E-09
ETOT 6 -7.9291002201167 1.336E-10 8.547E-16 1.394E-12
At SCF step 6, etot is converged :
for the second time, diff in etot= 1.336E-10 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 4.03414091E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.03414091E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.03414091E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1920422, 5.1920422, ]
- [ 5.1920422, 0.0000000, 5.1920422, ]
- [ 5.1920422, 5.1920422, 0.0000000, ]
lattice_lengths: [ 7.34266, 7.34266, 7.34266, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7992690E+02
convergence: {deltae: 1.336E-10, res2: 1.394E-12, residm: 8.547E-16, diffor: null, }
etotal : -7.92910022E+00
entropy : 0.00000000E+00
fermie : 1.68970711E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 4.03414091E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.03414091E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.03414091E-05, ]
pressure_GPa: -1.1869E+00
xred :
- [ 2.7882E-28, -1.9916E-28, -3.9832E-29, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, -8.29776072E-28, 8.29776072E-28, ]
- [ 0.00000000E+00, 8.29776072E-28, -8.29776072E-28, ]
force_length_stats: {min: 1.17348057E-27, max: 1.17348057E-27, mean: 1.17348057E-27, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.81165 1.26800530
2 1.81165 1.26800530
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.231592711479244
Compensation charge over fine fft grid = -0.231598757475163
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.40794 0.93019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.93019 2.10651 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13041 0.00000 0.00000 0.27655 0.00000 0.00000
0.00000 0.00000 0.00000 0.13041 0.00000 0.00000 0.27655 0.00000
0.00000 0.00000 0.00000 0.00000 0.13041 0.00000 0.00000 0.27655
0.00000 0.00000 0.27655 0.00000 0.00000 0.58380 0.00000 0.00000
0.00000 0.00000 0.00000 0.27655 0.00000 0.00000 0.58380 0.00000
0.00000 0.00000 0.00000 0.00000 0.27655 0.00000 0.00000 0.58380
Atom # 2
0.40794 0.93019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.93019 2.10651 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13041 0.00000 0.00000 0.27655 0.00000 0.00000
0.00000 0.00000 0.00000 0.13041 0.00000 0.00000 0.27655 0.00000
0.00000 0.00000 0.00000 0.00000 0.13041 0.00000 0.00000 0.27655
0.00000 0.00000 0.27655 0.00000 0.00000 0.58380 0.00000 0.00000
0.00000 0.00000 0.00000 0.27655 0.00000 0.00000 0.58380 0.00000
0.00000 0.00000 0.00000 0.00000 0.27655 0.00000 0.00000 0.58380
Augmentation waves occupancies Rhoij:
Atom # 1
0.42107 -0.58621 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.58621 0.84333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 2.00260 0.00000 0.00000 -0.30330 0.00000 0.00000
0.00000 0.00000 0.00000 2.00260 0.00000 0.00000 -0.30330 0.00000
0.00000 0.00000 0.00000 0.00000 2.00260 0.00000 0.00000 -0.30330
0.00000 0.00000 -0.30330 0.00000 0.00000 0.04820 0.00000 0.00000
0.00000 0.00000 0.00000 -0.30330 0.00000 0.00000 0.04820 0.00000
0.00000 0.00000 0.00000 0.00000 -0.30330 0.00000 0.00000 0.04820
Atom # 2
0.42107 -0.58621 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.58621 0.84333 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 2.00260 0.00000 0.00000 -0.30330 0.00000 0.00000
0.00000 0.00000 0.00000 2.00260 0.00000 0.00000 -0.30330 0.00000
0.00000 0.00000 0.00000 0.00000 2.00260 0.00000 0.00000 -0.30330
0.00000 0.00000 -0.30330 0.00000 0.00000 0.04820 0.00000 0.00000
0.00000 0.00000 0.00000 -0.30330 0.00000 0.00000 0.04820 0.00000
0.00000 0.00000 0.00000 0.00000 -0.30330 0.00000 0.00000 0.04820
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.24085747445157E-27 1.24085747445157E-27 4.13619158150522E-28
2.59602108463252E+00 2.59602108463252E+00 2.59602108463252E+00
Reduced coordinates (xred)
2.78824209498235E-28 -1.99160149641597E-28 -3.98320299283193E-29
2.50000000000000E-01 2.50000000000000E-01 2.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 8.29776E-28 6.77509E-28 (free atoms)
0.00000000000000E+00 -8.29776072033882E-28 8.29776072033882E-28
0.00000000000000E+00 8.29776072033882E-28 -8.29776072033882E-28
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-5.55944349072217E-44 -4.30823235704702E-27 4.30823235704702E-27
2.69406513141016E-43 4.30823235704702E-27 -4.30823235704702E-27
Scale of Primitive Cell (acell) [bohr]
1.03840843385301E+01 1.03840843385301E+01 1.03840843385301E+01
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 5.19204216926504E+00 5.19204216926504E+00
5.19204216926504E+00 0.00000000000000E+00 5.19204216926504E+00
5.19204216926504E+00 5.19204216926504E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.79926896338252E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
7.34265645218764E+00 7.34265645218764E+00 7.34265645218764E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
4.03414091265867E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 4.03414091265867E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 4.03414091265867E-05
Total energy (etotal) [Ha]= -7.92910022011668E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-6.35998E-05
Relative =-8.02109E-06
--- Iteration: (3/4) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -7.9291189992371 -7.929E+00 2.842E-12 5.262E-03
ETOT 2 -7.9291860172679 -6.702E-05 5.873E-13 2.081E-04
ETOT 3 -7.9291919958728 -5.979E-06 6.761E-11 4.456E-05
ETOT 4 -7.9291947453191 -2.749E-06 3.062E-11 1.443E-06
ETOT 5 -7.9291948713635 -1.260E-07 5.515E-13 2.356E-08
ETOT 6 -7.9291948716879 -3.244E-10 1.040E-14 4.691E-11
ETOT 7 -7.9291948717493 -6.141E-11 6.443E-17 2.680E-12
At SCF step 7, etot is converged :
for the second time, diff in etot= 6.141E-11 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.03397896E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.03397896E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.03397896E-07 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1626040, 5.1626040, ]
- [ 5.1626040, 0.0000000, 5.1626040, ]
- [ 5.1626040, 5.1626040, 0.0000000, ]
lattice_lengths: [ 7.30102, 7.30102, 7.30102, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7519240E+02
convergence: {deltae: -6.141E-11, res2: 2.680E-12, residm: 6.443E-17, diffor: null, }
etotal : -7.92919487E+00
entropy : 0.00000000E+00
fermie : 1.74440970E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -8.03397896E-07, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -8.03397896E-07, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -8.03397896E-07, ]
pressure_GPa: 2.3637E-02
xred :
- [ 2.7882E-28, 5.4957E-28, -7.8856E-28, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ -1.25176142E-27, 4.17253806E-28, -4.17253806E-28, ]
- [ 1.25176142E-27, -4.17253806E-28, 4.17253806E-28, ]
force_length_stats: {min: 1.38387432E-27, max: 1.38387432E-27, mean: 1.38387432E-27, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.81165 1.25425429
2 1.81165 1.25425429
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.230409045739064
Compensation charge over fine fft grid = -0.230413834862621
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.40778 0.92973 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.92973 2.10517 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13043 0.00000 0.00000 0.27655 0.00000 0.00000
0.00000 0.00000 0.00000 0.13043 0.00000 0.00000 0.27655 0.00000
0.00000 0.00000 0.00000 0.00000 0.13043 0.00000 0.00000 0.27655
0.00000 0.00000 0.27655 0.00000 0.00000 0.58373 0.00000 0.00000
0.00000 0.00000 0.00000 0.27655 0.00000 0.00000 0.58373 0.00000
0.00000 0.00000 0.00000 0.00000 0.27655 0.00000 0.00000 0.58373
Atom # 2
0.40778 0.92973 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.92973 2.10517 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13043 0.00000 0.00000 0.27655 0.00000 0.00000
0.00000 0.00000 0.00000 0.13043 0.00000 0.00000 0.27655 0.00000
0.00000 0.00000 0.00000 0.00000 0.13043 0.00000 0.00000 0.27655
0.00000 0.00000 0.27655 0.00000 0.00000 0.58373 0.00000 0.00000
0.00000 0.00000 0.00000 0.27655 0.00000 0.00000 0.58373 0.00000
0.00000 0.00000 0.00000 0.00000 0.27655 0.00000 0.00000 0.58373
Augmentation waves occupancies Rhoij:
Atom # 1
0.41022 -0.57461 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.57461 0.83385 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 2.04119 0.00000 0.00000 -0.31157 0.00000 0.00000
0.00000 0.00000 0.00000 2.04119 0.00000 0.00000 -0.31157 0.00000
0.00000 0.00000 0.00000 0.00000 2.04119 0.00000 0.00000 -0.31157
0.00000 0.00000 -0.31157 0.00000 0.00000 0.04997 0.00000 0.00000
0.00000 0.00000 0.00000 -0.31157 0.00000 0.00000 0.04997 0.00000
0.00000 0.00000 0.00000 0.00000 -0.31157 0.00000 0.00000 0.04997
Atom # 2
0.41022 -0.57461 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.57461 0.83385 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 2.04119 0.00000 0.00000 -0.31157 0.00000 0.00000
0.00000 0.00000 0.00000 2.04119 0.00000 0.00000 -0.31157 0.00000
0.00000 0.00000 0.00000 0.00000 2.04119 0.00000 0.00000 -0.31157
0.00000 0.00000 -0.31157 0.00000 0.00000 0.04997 0.00000 0.00000
0.00000 0.00000 0.00000 -0.31157 0.00000 0.00000 0.04997 0.00000
0.00000 0.00000 0.00000 0.00000 -0.31157 0.00000 0.00000 0.04997
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
-1.23382198827011E-27 -2.63155098894438E-27 4.27664697330454E-27
2.58130201266516E+00 2.58130201266516E+00 2.58130201266516E+00
Reduced coordinates (xred)
2.78824209498235E-28 5.49565291676205E-28 -7.88557471246121E-28
2.50000000000000E-01 2.50000000000000E-01 2.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.25176E-27 7.98980E-28 (free atoms)
-1.25176141804853E-27 4.17253806016177E-28 -4.17253806016177E-28
1.25176141804853E-27 -4.17253806016177E-28 4.17253806016177E-28
Gradient of E wrt nuclear positions in reduced coordinates (gred)
-8.07179870753346E-44 8.61646471409404E-27 4.30823235704702E-27
8.07179870753346E-44 -8.61646471409404E-27 -4.30823235704702E-27
Scale of Primitive Cell (acell) [bohr]
1.03252080506606E+01 1.03252080506606E+01 1.03252080506606E+01
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 5.16260402533031E+00 5.16260402533031E+00
5.16260402533031E+00 0.00000000000000E+00 5.16260402533031E+00
5.16260402533031E+00 5.16260402533031E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.75192404394472E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
7.30102462978406E+00 7.30102462978406E+00 7.30102462978406E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-8.03397895651498E-07 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -8.03397895651607E-07 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -8.03397895651498E-07
Total energy (etotal) [Ha]= -7.92919487174934E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-9.46516E-05
Relative =-1.19372E-05
At Broyd/MD step 3, gradients are converged :
max grad (force/stress) = 8.0340E-05 < tolmxf= 1.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 22.883E-18; max= 64.426E-18
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 -0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 5.5619E-27; max dE/dt= 8.6165E-27; 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 1.36596619358990 1.36596619358990 1.36596619358990
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 0.00000000000000 -0.00000000000000
2 0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 7.9898021E-28 1.2517614E-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= 4.1085211E-26 6.4368155E-26 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.325208050661 10.325208050661 10.325208050661 bohr
= 5.463864774360 5.463864774360 5.463864774360 angstroms
Fermi (or HOMO) energy (hartree) = 0.17444 Average Vxc (hartree)= -0.34652
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.20567 0.05834 0.17444 0.17444
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, itime: 3, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.94439470359417E+00
hartree : 5.50079377105463E-01
xc : -7.03766852023245E+00
Ewald energy : -8.34741230233659E+00
psp_core : 2.02359396646648E-01
local_psp : -2.39059339776728E+00
spherical_terms : 6.14963991851658E+00
total_energy : -7.92920082447345E+00
total_energy_eV : -2.15764527337776E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, itime: 3, icycle: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.40532697771427E-01
Ewald energy : -8.34741230233659E+00
psp_core : 2.02359396646648E-01
xc_dc : -4.32099601037574E+00
spherical_terms : 4.39632134654492E+00
total_energy_dc : -7.92919487174934E+00
total_energy_dc_eV : -2.15764365355915E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -8.03397896E-07 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -8.03397896E-07 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.03397896E-07 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.3637E-02 GPa]
- sigma(1 1)= -2.36367782E-02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -2.36367782E-02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -2.36367782E-02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: 1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 2, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 113, }
cutoff_energies: {ecut: 4.0, pawecutdg: 10.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 2, optcell: 1, iscf: 17, paral_kgb: 0, }
...
find_getdtset : getcell/=0, take data from output of dataset with index 1.
Exchange-correlation functional for the present dataset will be:
GGA: Perdew-Burke-Ernzerhof functional - ixc=11
Citation for XC functional:
J.P.Perdew, K.Burke, M.Ernzerhof, PRL 77, 3865 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 5.1626040 5.1626040 G(1)= -0.0968503 0.0968503 0.0968503
R(2)= 5.1626040 0.0000000 5.1626040 G(2)= 0.0968503 -0.0968503 0.0968503
R(3)= 5.1626040 5.1626040 0.0000000 G(3)= 0.0968503 0.0968503 -0.0968503
Unit cell volume ucvol= 2.7519240E+02 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 4.080 => boxcut(ratio)= 2.11949
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 10.201 => boxcut(ratio)= 2.28634
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= 13.331058 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/sarrautem/abinit/tests/Pspdir/si_ps.736.pbe
- pspatm: opening atomic psp file /home/sarrautem/abinit/tests/Pspdir/si_ps.736.pbe
- silicon - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1
- 14.00000 4.00000 20071017 znucl, zion, pspdat
7 11 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
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 110.750 110.742
================================================================================
=== [ionmov= 2] Broyden-Fletcher-Goldfarb-Shanno method (forces)
================================================================================
--- Iteration: (1/4) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -7.9708380756004 -7.971E+00 7.608E-06 1.802E+00
ETOT 2 -7.9529591035726 1.788E-02 8.606E-10 3.025E-01
ETOT 3 -7.9489885326035 3.971E-03 3.660E-08 4.676E-03
ETOT 4 -7.9492077858792 -2.193E-04 3.485E-09 8.708E-05
ETOT 5 -7.9492110731739 -3.287E-06 2.108E-11 4.165E-06
ETOT 6 -7.9492118143628 -7.412E-07 1.223E-11 2.089E-08
ETOT 7 -7.9492118173721 -3.009E-09 5.541E-14 1.402E-09
ETOT 8 -7.9492118171690 2.031E-10 1.481E-15 1.616E-11
At SCF step 8, etot is converged :
for the second time, diff in etot= 2.031E-10 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -4.59296174E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -4.59296174E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -4.59296174E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 1, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1626040, 5.1626040, ]
- [ 5.1626040, 0.0000000, 5.1626040, ]
- [ 5.1626040, 5.1626040, 0.0000000, ]
lattice_lengths: [ 7.30102, 7.30102, 7.30102, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7519240E+02
convergence: {deltae: 2.031E-10, res2: 1.616E-11, residm: 1.481E-15, diffor: null, }
etotal : -7.94921182E+00
entropy : 0.00000000E+00
fermie : 1.71996222E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -4.59296174E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -4.59296174E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -4.59296174E-05, ]
pressure_GPa: 1.3513E+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
- [ 2.08626903E-28, -2.08626903E-28, -2.08626903E-28, ]
- [ -2.08626903E-28, 2.08626903E-28, 2.08626903E-28, ]
force_length_stats: {min: 3.61352396E-28, max: 3.61352396E-28, mean: 3.61352396E-28, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.81165 1.28534615
2 1.81165 1.28534615
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.209870492655394
Compensation charge over fine fft grid = -0.209869094685203
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.40788 0.92979 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.92979 2.10497 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13058 0.00000 0.00000 0.27684 0.00000 0.00000
0.00000 0.00000 0.00000 0.13058 0.00000 0.00000 0.27684 0.00000
0.00000 0.00000 0.00000 0.00000 0.13058 0.00000 0.00000 0.27684
0.00000 0.00000 0.27684 0.00000 0.00000 0.58426 0.00000 0.00000
0.00000 0.00000 0.00000 0.27684 0.00000 0.00000 0.58426 0.00000
0.00000 0.00000 0.00000 0.00000 0.27684 0.00000 0.00000 0.58426
Atom # 2
0.40788 0.92979 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.92979 2.10497 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13058 0.00000 0.00000 0.27684 0.00000 0.00000
0.00000 0.00000 0.00000 0.13058 0.00000 0.00000 0.27684 0.00000
0.00000 0.00000 0.00000 0.00000 0.13058 0.00000 0.00000 0.27684
0.00000 0.00000 0.27684 0.00000 0.00000 0.58426 0.00000 0.00000
0.00000 0.00000 0.00000 0.27684 0.00000 0.00000 0.58426 0.00000
0.00000 0.00000 0.00000 0.00000 0.27684 0.00000 0.00000 0.58426
Augmentation waves occupancies Rhoij:
Atom # 1
0.11021 -0.22902 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.22902 0.55648 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.42262 0.00000 0.00000 -0.10249 0.00000 0.00000
0.00000 0.00000 0.00000 1.42262 0.00000 0.00000 -0.10249 0.00000
0.00000 0.00000 0.00000 0.00000 1.42262 0.00000 0.00000 -0.10249
0.00000 0.00000 -0.10249 0.00000 0.00000 0.01195 0.00000 0.00000
0.00000 0.00000 0.00000 -0.10249 0.00000 0.00000 0.01195 0.00000
0.00000 0.00000 0.00000 0.00000 -0.10249 0.00000 0.00000 0.01195
Atom # 2
0.11021 -0.22902 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.22902 0.55648 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.42262 0.00000 0.00000 -0.10249 0.00000 0.00000
0.00000 0.00000 0.00000 1.42262 0.00000 0.00000 -0.10249 0.00000
0.00000 0.00000 0.00000 0.00000 1.42262 0.00000 0.00000 -0.10249
0.00000 0.00000 -0.10249 0.00000 0.00000 0.01195 0.00000 0.00000
0.00000 0.00000 0.00000 -0.10249 0.00000 0.00000 0.01195 0.00000
0.00000 0.00000 0.00000 0.00000 -0.10249 0.00000 0.00000 0.01195
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.58130201266516E+00 2.58130201266516E+00 2.58130201266516E+00
Reduced coordinates (xred)
0.00000000000000E+00 0.00000000000000E+00 0.00000000000000E+00
2.50000000000000E-01 2.50000000000000E-01 2.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 2.08627E-28 2.08627E-28 (free atoms)
2.08626903008088E-28 -2.08626903008088E-28 -2.08626903008088E-28
-2.08626903008088E-28 2.08626903008088E-28 2.08626903008088E-28
Gradient of E wrt nuclear positions in reduced coordinates (gred)
2.15411617852351E-27 -4.03589935376673E-44 -4.03589935376673E-44
-2.15411617852351E-27 4.03589935376673E-44 4.03589935376673E-44
Scale of Primitive Cell (acell) [bohr]
1.03252080506606E+01 1.03252080506606E+01 1.03252080506606E+01
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 5.16260402533031E+00 5.16260402533031E+00
5.16260402533031E+00 0.00000000000000E+00 5.16260402533031E+00
5.16260402533031E+00 5.16260402533031E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.75192404394472E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
7.30102462978406E+00 7.30102462978406E+00 7.30102462978406E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-4.59296173599852E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -4.59296173599853E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -4.59296173599853E-05
Total energy (etotal) [Ha]= -7.94921181716904E+00
--- Iteration: (2/4) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -7.9492520492394 -7.949E+00 2.585E-13 3.185E-04
ETOT 2 -7.9492559436307 -3.894E-06 4.189E-14 1.234E-05
ETOT 3 -7.9492562370414 -2.934E-07 3.812E-12 2.530E-06
ETOT 4 -7.9492563796936 -1.427E-07 1.588E-12 9.113E-08
ETOT 5 -7.9492563899766 -1.028E-08 3.450E-14 1.735E-09
ETOT 6 -7.9492563901684 -1.918E-10 8.924E-16 1.735E-12
ETOT 7 -7.9492563901637 4.707E-12 4.503E-18 4.140E-13
At SCF step 7, etot is converged :
for the second time, diff in etot= 4.707E-12 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.23382514E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.23382514E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -3.23382514E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 2, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1697175, 5.1697175, ]
- [ 5.1697175, 0.0000000, 5.1697175, ]
- [ 5.1697175, 5.1697175, 0.0000000, ]
lattice_lengths: [ 7.31108, 7.31108, 7.31108, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7633153E+02
convergence: {deltae: 4.707E-12, res2: 4.140E-13, residm: 4.503E-18, diffor: null, }
etotal : -7.94925639E+00
entropy : 0.00000000E+00
fermie : 1.70619953E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.23382514E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.23382514E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -3.23382514E-05, ]
pressure_GPa: 9.5142E-01
xred :
- [ -6.0617E-29, 2.0206E-29, 2.0206E-29, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ 7.81274377E-29, -2.60424792E-29, -7.81274377E-29, ]
- [ -7.81274377E-29, 2.60424792E-29, 7.81274377E-29, ]
force_length_stats: {min: 1.13516535E-28, max: 1.13516535E-28, mean: 1.13516535E-28, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.81165 1.28878279
2 1.81165 1.28878279
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.210092113226636
Compensation charge over fine fft grid = -0.210095639402341
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.40791 0.92990 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.92990 2.10529 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13058 0.00000 0.00000 0.27684 0.00000 0.00000
0.00000 0.00000 0.00000 0.13058 0.00000 0.00000 0.27684 0.00000
0.00000 0.00000 0.00000 0.00000 0.13058 0.00000 0.00000 0.27684
0.00000 0.00000 0.27684 0.00000 0.00000 0.58428 0.00000 0.00000
0.00000 0.00000 0.00000 0.27684 0.00000 0.00000 0.58428 0.00000
0.00000 0.00000 0.00000 0.00000 0.27684 0.00000 0.00000 0.58428
Atom # 2
0.40791 0.92990 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.92990 2.10529 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13058 0.00000 0.00000 0.27684 0.00000 0.00000
0.00000 0.00000 0.00000 0.13058 0.00000 0.00000 0.27684 0.00000
0.00000 0.00000 0.00000 0.00000 0.13058 0.00000 0.00000 0.27684
0.00000 0.00000 0.27684 0.00000 0.00000 0.58428 0.00000 0.00000
0.00000 0.00000 0.00000 0.27684 0.00000 0.00000 0.58428 0.00000
0.00000 0.00000 0.00000 0.00000 0.27684 0.00000 0.00000 0.58428
Augmentation waves occupancies Rhoij:
Atom # 1
0.11131 -0.23078 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.23078 0.55809 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.41459 0.00000 0.00000 -0.10101 0.00000 0.00000
0.00000 0.00000 0.00000 1.41459 0.00000 0.00000 -0.10101 0.00000
0.00000 0.00000 0.00000 0.00000 1.41459 0.00000 0.00000 -0.10101
0.00000 0.00000 -0.10101 0.00000 0.00000 0.01173 0.00000 0.00000
0.00000 0.00000 0.00000 -0.10101 0.00000 0.00000 0.01173 0.00000
0.00000 0.00000 0.00000 0.00000 -0.10101 0.00000 0.00000 0.01173
Atom # 2
0.11131 -0.23078 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.23078 0.55809 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.41459 0.00000 0.00000 -0.10101 0.00000 0.00000
0.00000 0.00000 0.00000 1.41459 0.00000 0.00000 -0.10101 0.00000
0.00000 0.00000 0.00000 0.00000 1.41459 0.00000 0.00000 -0.10101
0.00000 0.00000 -0.10101 0.00000 0.00000 0.01173 0.00000 0.00000
0.00000 0.00000 0.00000 -0.10101 0.00000 0.00000 0.01173 0.00000
0.00000 0.00000 0.00000 0.00000 -0.10101 0.00000 0.00000 0.01173
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
2.08914367622873E-28 -2.08914367622873E-28 -2.08914367622873E-28
2.58485875907713E+00 2.58485875907713E+00 2.58485875907713E+00
Reduced coordinates (xred)
-6.06167649071459E-29 2.02055883023820E-29 2.02055883023820E-29
2.50000000000000E-01 2.50000000000000E-01 2.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 7.81274E-29 6.55388E-29 (free atoms)
7.81274377284277E-29 -2.60424792428092E-29 -7.81274377284277E-29
-7.81274377284277E-29 2.60424792428092E-29 7.81274377284277E-29
Gradient of E wrt nuclear positions in reduced coordinates (gred)
5.38529044630877E-28 -6.82207531813525E-44 -2.69264522315439E-28
-5.38529044630877E-28 -6.63038993938300E-44 2.69264522315439E-28
Scale of Primitive Cell (acell) [bohr]
1.03394350363085E+01 1.03394350363085E+01 1.03394350363085E+01
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 5.16971751815425E+00 5.16971751815425E+00
5.16971751815425E+00 0.00000000000000E+00 5.16971751815425E+00
5.16971751815425E+00 5.16971751815425E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.76331525901186E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
7.31108462781152E+00 7.31108462781152E+00 7.31108462781152E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-3.23382513900258E-05 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -3.23382513900260E-05 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -3.23382513900259E-05
Total energy (etotal) [Ha]= -7.94925639016372E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.45730E-05
Relative =-5.60721E-06
--- Iteration: (3/4) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -7.9492791778669 -7.949E+00 1.536E-12 1.826E-03
ETOT 2 -7.9493013303569 -2.215E-05 2.751E-13 7.136E-05
ETOT 3 -7.9493031165582 -1.786E-06 2.309E-11 1.471E-05
ETOT 4 -7.9493039870648 -8.705E-07 9.546E-12 5.483E-07
ETOT 5 -7.9493040506159 -6.355E-08 2.161E-13 1.055E-08
ETOT 6 -7.9493040515543 -9.383E-10 5.478E-15 1.110E-11
ETOT 7 -7.9493040515440 1.022E-11 2.111E-17 2.172E-12
At SCF step 7, etot is converged :
for the second time, diff in etot= 1.022E-11 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -2.84984623E-06 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -2.84984623E-06 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.84984623E-06 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 3, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1868819, 5.1868819, ]
- [ 5.1868819, 0.0000000, 5.1868819, ]
- [ 5.1868819, 5.1868819, 0.0000000, ]
lattice_lengths: [ 7.33536, 7.33536, 7.33536, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7909309E+02
convergence: {deltae: 1.022E-11, res2: 2.172E-12, residm: 2.111E-17, diffor: null, }
etotal : -7.94930405E+00
entropy : 0.00000000E+00
fermie : 1.67332117E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -2.84984623E-06, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -2.84984623E-06, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.84984623E-06, ]
pressure_GPa: 8.3845E-02
xred :
- [ -1.2096E-28, 2.8826E-29, 6.3306E-29, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ 1.55737797E-28, -1.55737797E-28, -5.19125992E-29, ]
- [ -1.55737797E-28, 1.55737797E-28, 5.19125992E-29, ]
force_length_stats: {min: 2.26281774E-28, max: 2.26281774E-28, mean: 2.26281774E-28, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.81165 1.29709780
2 1.81165 1.29709780
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.210643331094078
Compensation charge over fine fft grid = -0.210647055321900
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.40800 0.93017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.93017 2.10606 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13057 0.00000 0.00000 0.27684 0.00000 0.00000
0.00000 0.00000 0.00000 0.13057 0.00000 0.00000 0.27684 0.00000
0.00000 0.00000 0.00000 0.00000 0.13057 0.00000 0.00000 0.27684
0.00000 0.00000 0.27684 0.00000 0.00000 0.58433 0.00000 0.00000
0.00000 0.00000 0.00000 0.27684 0.00000 0.00000 0.58433 0.00000
0.00000 0.00000 0.00000 0.00000 0.27684 0.00000 0.00000 0.58433
Atom # 2
0.40800 0.93017 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.93017 2.10606 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13057 0.00000 0.00000 0.27684 0.00000 0.00000
0.00000 0.00000 0.00000 0.13057 0.00000 0.00000 0.27684 0.00000
0.00000 0.00000 0.00000 0.00000 0.13057 0.00000 0.00000 0.27684
0.00000 0.00000 0.27684 0.00000 0.00000 0.58433 0.00000 0.00000
0.00000 0.00000 0.00000 0.27684 0.00000 0.00000 0.58433 0.00000
0.00000 0.00000 0.00000 0.00000 0.27684 0.00000 0.00000 0.58433
Augmentation waves occupancies Rhoij:
Atom # 1
0.11397 -0.23501 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.23501 0.56196 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.39540 0.00000 0.00000 -0.09746 0.00000 0.00000
0.00000 0.00000 0.00000 1.39540 0.00000 0.00000 -0.09746 0.00000
0.00000 0.00000 0.00000 0.00000 1.39540 0.00000 0.00000 -0.09746
0.00000 0.00000 -0.09746 0.00000 0.00000 0.01120 0.00000 0.00000
0.00000 0.00000 0.00000 -0.09746 0.00000 0.00000 0.01120 0.00000
0.00000 0.00000 0.00000 0.00000 -0.09746 0.00000 0.00000 0.01120
Atom # 2
0.11397 -0.23501 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.23501 0.56196 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.39540 0.00000 0.00000 -0.09746 0.00000 0.00000
0.00000 0.00000 0.00000 1.39540 0.00000 0.00000 -0.09746 0.00000
0.00000 0.00000 0.00000 0.00000 1.39540 0.00000 0.00000 -0.09746
0.00000 0.00000 -0.09746 0.00000 0.00000 0.01120 0.00000 0.00000
0.00000 0.00000 0.00000 -0.09746 0.00000 0.00000 0.01120 0.00000
0.00000 0.00000 0.00000 0.00000 -0.09746 0.00000 0.00000 0.01120
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
4.77875070657037E-28 -2.99030357922546E-28 -4.77875070657036E-28
2.59344096319372E+00 2.59344096319372E+00 2.59344096319372E+00
Reduced coordinates (xred)
-1.20957110364622E-28 2.88256376534500E-29 6.33058350577220E-29
2.50000000000000E-01 2.50000000000000E-01 2.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.55738E-28 1.30644E-28 (free atoms)
1.55737797468802E-28 -1.55737797468802E-28 -5.19125991562672E-29
-1.55737797468802E-28 1.55737797468802E-28 5.19125991562672E-29
Gradient of E wrt nuclear positions in reduced coordinates (gred)
1.07705808926175E-27 -5.38529044630877E-28 5.98520194164081E-45
-1.07705808926175E-27 5.38529044630877E-28 -5.98520194164081E-45
Scale of Primitive Cell (acell) [bohr]
1.03737638527749E+01 1.03737638527749E+01 1.03737638527749E+01
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 5.18688192638745E+00 5.18688192638745E+00
5.18688192638745E+00 0.00000000000000E+00 5.18688192638745E+00
5.18688192638745E+00 5.18688192638745E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.79093088238568E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
7.33535876672501E+00 7.33535876672501E+00 7.33535876672501E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-2.84984623283129E-06 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -2.84984623283129E-06 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -2.84984623283129E-06
Total energy (etotal) [Ha]= -7.94930405154403E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-4.76614E-05
Relative =-5.99569E-06
--- Iteration: (4/4) Internal Cycle: (1/1)
--------------------------------------------------------------------------------
---SELF-CONSISTENT-FIELD CONVERGENCE--------------------------------------------
--- !BeginCycle
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
solver: {iscf: 17, nstep: 20, nline: 4, wfoptalg: 114, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -7.9493042091369 -7.949E+00 1.466E-14 1.724E-05
ETOT 2 -7.9493044163204 -2.072E-07 2.546E-15 6.777E-07
ETOT 3 -7.9493044326652 -1.634E-08 2.067E-13 1.395E-07
ETOT 4 -7.9493044406391 -7.974E-09 8.750E-14 5.184E-09
ETOT 5 -7.9493044412898 -6.507E-10 2.058E-15 9.535E-11
At SCF step 5, etot is converged :
for the second time, diff in etot= 6.507E-10 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.70082651E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.70082651E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.70082651E-08 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, itime: 4, icycle: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 5.1885589, 5.1885589, ]
- [ 5.1885589, 0.0000000, 5.1885589, ]
- [ 5.1885589, 5.1885589, 0.0000000, ]
lattice_lengths: [ 7.33773, 7.33773, 7.33773, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 2.7936388E+02
convergence: {deltae: -6.507E-10, res2: 9.535E-11, residm: 2.058E-15, diffor: null, }
etotal : -7.94930444E+00
entropy : 0.00000000E+00
fermie : 1.67013482E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.70082651E-08, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -5.70082651E-08, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -5.70082651E-08, ]
pressure_GPa: 1.6772E-03
xred :
- [ -1.6394E-28, 5.7146E-29, 7.1828E-29, Si]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, Si]
cartesian_forces: # hartree/bohr
- [ 1.81635371E-28, 2.59479101E-29, -1.81635371E-28, ]
- [ -1.81635371E-28, -2.59479101E-29, 1.81635371E-28, ]
force_length_stats: {min: 2.58178446E-28, max: 2.58178446E-28, mean: 2.58178446E-28, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.81165 1.29791199
2 1.81165 1.29791199
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = -0.210693321996222
Compensation charge over fine fft grid = -0.210700557649735
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.40801 0.93019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.93019 2.10614 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13057 0.00000 0.00000 0.27684 0.00000 0.00000
0.00000 0.00000 0.00000 0.13057 0.00000 0.00000 0.27684 0.00000
0.00000 0.00000 0.00000 0.00000 0.13057 0.00000 0.00000 0.27684
0.00000 0.00000 0.27684 0.00000 0.00000 0.58433 0.00000 0.00000
0.00000 0.00000 0.00000 0.27684 0.00000 0.00000 0.58433 0.00000
0.00000 0.00000 0.00000 0.00000 0.27684 0.00000 0.00000 0.58433
Atom # 2
0.40801 0.93019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.93019 2.10614 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.13057 0.00000 0.00000 0.27684 0.00000 0.00000
0.00000 0.00000 0.00000 0.13057 0.00000 0.00000 0.27684 0.00000
0.00000 0.00000 0.00000 0.00000 0.13057 0.00000 0.00000 0.27684
0.00000 0.00000 0.27684 0.00000 0.00000 0.58433 0.00000 0.00000
0.00000 0.00000 0.00000 0.27684 0.00000 0.00000 0.58433 0.00000
0.00000 0.00000 0.00000 0.00000 0.27684 0.00000 0.00000 0.58433
Augmentation waves occupancies Rhoij:
Atom # 1
0.11422 -0.23541 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.23541 0.56233 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.39352 0.00000 0.00000 -0.09711 0.00000 0.00000
0.00000 0.00000 0.00000 1.39352 0.00000 0.00000 -0.09711 0.00000
0.00000 0.00000 0.00000 0.00000 1.39352 0.00000 0.00000 -0.09711
0.00000 0.00000 -0.09711 0.00000 0.00000 0.01115 0.00000 0.00000
0.00000 0.00000 0.00000 -0.09711 0.00000 0.00000 0.01115 0.00000
0.00000 0.00000 0.00000 0.00000 -0.09711 0.00000 0.00000 0.01115
Atom # 2
0.11422 -0.23541 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.23541 0.56233 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.39352 0.00000 0.00000 -0.09711 0.00000 0.00000
0.00000 0.00000 0.00000 1.39352 0.00000 0.00000 -0.09711 0.00000
0.00000 0.00000 0.00000 0.00000 1.39352 0.00000 0.00000 -0.09711
0.00000 0.00000 -0.09711 0.00000 0.00000 0.01115 0.00000 0.00000
0.00000 0.00000 0.00000 -0.09711 0.00000 0.00000 0.01115 0.00000
0.00000 0.00000 0.00000 0.00000 -0.09711 0.00000 0.00000 0.01115
---OUTPUT-----------------------------------------------------------------------
Cartesian coordinates (xcart) [bohr]
6.69187651470820E-28 -4.77927272934052E-28 -5.54106776864278E-28
2.59427947132746E+00 2.59427947132746E+00 2.59427947132746E+00
Reduced coordinates (xred)
-1.63939710435154E-28 5.71457464485465E-29 7.18279548945098E-29
2.50000000000000E-01 2.50000000000000E-01 2.50000000000000E-01
Cartesian forces (fcart) [Ha/bohr]; max,rms= 1.81635E-28 1.49059E-28 (free atoms)
1.81635370922819E-28 2.59479101318312E-29 -1.81635370922819E-28
-1.81635370922819E-28 -2.59479101318312E-29 1.81635370922819E-28
Gradient of E wrt nuclear positions in reduced coordinates (gred)
8.07793566946316E-28 -7.93926845338878E-44 -1.07705808926175E-27
-8.07793566946316E-28 7.93926845338878E-44 1.07705808926175E-27
Scale of Primitive Cell (acell) [bohr]
1.03771178853099E+01 1.03771178853099E+01 1.03771178853099E+01
Real space primitive translations (rprimd) [bohr]
0.00000000000000E+00 5.18855894265493E+00 5.18855894265493E+00
5.18855894265493E+00 0.00000000000000E+00 5.18855894265493E+00
5.18855894265493E+00 5.18855894265493E+00 0.00000000000000E+00
Unitary Cell Volume (ucvol) [Bohr^3]= 2.79363883872264E+02
Angles (23,13,12)= [degrees]
6.00000000000000E+01 6.00000000000000E+01 6.00000000000000E+01
Lengths [Bohr]
7.33773042587480E+00 7.33773042587480E+00 7.33773042587480E+00
Stress tensor in cartesian coordinates (strten) [Ha/bohr^3]
-5.70082650783220E-08 0.00000000000000E+00 0.00000000000000E+00
0.00000000000000E+00 -5.70082650783220E-08 0.00000000000000E+00
0.00000000000000E+00 0.00000000000000E+00 -5.70082650782136E-08
Total energy (etotal) [Ha]= -7.94930444128981E+00
Difference of energy with previous step (new-old):
Absolute (Ha)=-3.89746E-07
Relative =-4.90289E-08
At Broyd/MD step 4, gradients are converged :
max grad (force/stress) = 5.7008E-06 < tolmxf= 1.0000E-04 ha/bohr (free atoms)
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 82.254E-17; max= 20.575E-16
reduced coordinates (array xred) for 2 atoms
-0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 7.7730E-28; max dE/dt= 1.0771E-27; 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 1.37283356893941 1.37283356893941 1.37283356893941
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 0.00000000000000
frms,max,avg= 1.4905940E-28 1.8163537E-28 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= 7.6649416E-27 9.3400655E-27 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.377117885310 10.377117885310 10.377117885310 bohr
= 5.491334275758 5.491334275758 5.491334275758 angstroms
Fermi (or HOMO) energy (hartree) = 0.16701 Average Vxc (hartree)= -0.34484
Eigenvalues (hartree) for nkpt= 2 k points:
kpt# 1, nband= 4, wtk= 0.25000, kpt= 0.2500 0.2500 0.2500 (reduced coord)
-0.20774 0.05274 0.16701 0.16701
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 2, itime: 4, icycle: 1, }
comment : Components of total free energy in Hartree
kinetic : 2.95170565461128E+00
hartree : 5.63369627592838E-01
xc : -7.02971204931881E+00
Ewald energy : -8.30565573783070E+00
psp_core : 1.99337753123695E-01
local_psp : -2.48312796314924E+00
spherical_terms : 6.15475908268093E+00
total_energy : -7.94932363229001E+00
total_energy_eV : -2.16312096785613E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, itime: 4, icycle: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 9.89581036700955E-02
Ewald energy : -8.30565573783070E+00
psp_core : 1.99337753123695E-01
xc_dc : -4.33664097428654E+00
spherical_terms : 4.39469641403365E+00
total_energy_dc : -7.94930444128981E+00
total_energy_dc_eV : -2.16311574571940E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.70082651E-08 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.70082651E-08 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.70082651E-08 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.6772E-03 GPa]
- sigma(1 1)= -1.67724078E-03 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.67724078E-03 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.67724078E-03 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell1 1.0325208051E+01 1.0325208051E+01 1.0325208051E+01 Bohr
acell2 1.0377117885E+01 1.0377117885E+01 1.0377117885E+01 Bohr
amu 2.80855000E+01
chksymbreak 0
dilatmx 1.01000000E+00
ecut1 3.00000000E+00 Hartree
ecut2 4.00000000E+00 Hartree
ecutsm 5.00000000E-01 Hartree
etotal1 -7.9291948717E+00
etotal2 -7.9493044413E+00
fcart1 -1.2517614180E-27 4.1725380602E-28 -4.1725380602E-28
1.2517614180E-27 -4.1725380602E-28 4.1725380602E-28
fcart2 1.8163537092E-28 2.5947910132E-29 -1.8163537092E-28
-1.8163537092E-28 -2.5947910132E-29 1.8163537092E-28
- fftalg 401
getcell -1
- gpu_option 2
-invol_blk_sliced 0
ionmov 2
ixc 11
jdtset 1 2
kpt 2.50000000E-01 2.50000000E-01 2.50000000E-01
-2.50000000E-01 2.50000000E-01 2.50000000E-01
kptrlatt 2 0 0 0 2 0 0 0 2
kptrlen 1.47078210E+01
P mkmem 2
natom 2
nband 4
ndtset 2
ngfft1 12 12 12
ngfft2 15 15 15
ngfftdg 24 24 24
nkpt 2
nblock_lobpcg 4
nstep 20
nsym 48
ntime 4
ntypat 1
occ 2.000000 2.000000 2.000000 2.000000
optcell 1
pawecutdg 1.00000000E+01 Hartree
prtden 0
prteig 0
prtwf 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 -8.0339789565E-07 -8.0339789565E-07 -8.0339789565E-07
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 -5.7008265078E-08 -5.7008265078E-08 -5.7008265078E-08
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
toldfe 1.00000000E-08 Hartree
tolmxf 1.00000000E-04
typat 1 1
- useylm 1
- wfoptalg 114
wtk 0.25000 0.75000
xangst1 -6.5291047565E-28 -1.3925568066E-27 2.2631041075E-27
1.3659661936E+00 1.3659661936E+00 1.3659661936E+00
xangst2 3.5411885343E-28 -2.5290822020E-28 -2.9322067744E-28
1.3728335689E+00 1.3728335689E+00 1.3728335689E+00
xcart1 -1.2338219883E-27 -2.6315509889E-27 4.2766469733E-27
2.5813020127E+00 2.5813020127E+00 2.5813020127E+00
xcart2 6.6918765147E-28 -4.7792727293E-28 -5.5410677686E-28
2.5942794713E+00 2.5942794713E+00 2.5942794713E+00
xred 2.7882420950E-28 5.4956529168E-28 -7.8855747125E-28
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] Specification of an extensible and portable file format for electronic structure and crystallographic data
- X. Gonze, C.-O. Almbladh, A. Cucca, D. Caliste, C. Freysoldt, M. Marques, V. Olevano, Y. Pouillon, M.J. Verstraete,
- Comput. Material Science 43, 1056 (2008).
- Comment: to be cited in case the ETSF_IO file format is used, i.e. iomode=3.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2008
-
- [2] 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
-
- [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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