mirror of https://github.com/abinit/abinit.git
1326 lines
77 KiB
Plaintext
1326 lines
77 KiB
Plaintext
|
|
.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 19h15 )
|
|
|
|
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v9_t01/t01.abi
|
|
- output file -> t01.abo
|
|
- root for input files -> t01i
|
|
- root for output files -> t01o
|
|
|
|
DATASET 1 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 1.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 18
|
|
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 2
|
|
occopt = 7 xclevel = 2
|
|
- mband = 24 mffmem = 1 mkmem = 4
|
|
mpw = 244 nfft = 4096 nkpt = 4
|
|
PAW method is used; the additional fine FFT grid is defined by:
|
|
mgfftf= 30 nfftf = 27000
|
|
================================================================================
|
|
P This job should need less than 12.034 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.359 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 2 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 2.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 18
|
|
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 2
|
|
occopt = 7 xclevel = 2
|
|
- mband = 24 mffmem = 1 mkmem = 4
|
|
mpw = 244 nfft = 4096 nkpt = 4
|
|
PAW method is used; the additional fine FFT grid is defined by:
|
|
mgfftf= 30 nfftf = 27000
|
|
================================================================================
|
|
P This job should need less than 12.034 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.359 Mbytes ; DEN or POT disk file : 0.208 Mbytes.
|
|
================================================================================
|
|
|
|
DATASET 3 : space group Pm -3 m (#221); Bravais cP (primitive cubic)
|
|
================================================================================
|
|
Values of the parameters that define the memory need for DATASET 3.
|
|
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 18
|
|
lnmax = 6 mgfft = 16 mpssoang = 3 mqgrid = 3001
|
|
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
|
|
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 2
|
|
occopt = 7 xclevel = 2
|
|
- mband = 24 mffmem = 1 mkmem = 4
|
|
mpw = 244 nfft = 4096 nkpt = 4
|
|
PAW method is used; the additional fine FFT grid is defined by:
|
|
mgfftf= 30 nfftf = 27000
|
|
================================================================================
|
|
P This job should need less than 12.034 Mbytes of memory.
|
|
Rough estimation (10% accuracy) of disk space for files :
|
|
_ WF disk file : 0.359 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 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr
|
|
amu 5.58470000E+01 5.58470000E+01
|
|
chkprim 0
|
|
chksymtnons 3
|
|
chrgat 1.68000000E+00 1.80000000E+00
|
|
constraint_kind1 0 0
|
|
constraint_kind2 0 10
|
|
constraint_kind3 10 10
|
|
ecut 1.00000000E+01 Hartree
|
|
- fftalg 512
|
|
iscf 7
|
|
ixc 11
|
|
jdtset 1 2 3
|
|
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
kptrlatt 4 0 0 0 4 0 0 0 4
|
|
kptrlen 2.16800000E+01
|
|
magcon_lambda 5.0000000000E-01
|
|
P mkmem 4
|
|
natom 2
|
|
nband 24
|
|
ndtset 3
|
|
ngfft 16 16 16
|
|
ngfftdg 30 30 30
|
|
nkpt 4
|
|
nstep1 50
|
|
nstep2 25
|
|
nstep3 50
|
|
nsym 48
|
|
ntypat 2
|
|
occ 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 0.000000 0.000000
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occopt 7
|
|
pawecutdg 3.00000000E+01 Hartree
|
|
ratsm 5.00000000E-02 Bohr
|
|
ratsph 2.10000000E+00 2.10000000E+00 Bohr
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 221
|
|
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
|
|
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
|
|
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
|
|
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
|
|
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
|
|
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
|
|
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
|
|
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
|
|
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
|
|
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
|
|
tolvrs 1.00000000E-09
|
|
tsmear 8.00000000E-03 Hartree
|
|
typat 1 2
|
|
useylm 1
|
|
wtk 0.12500 0.37500 0.37500 0.12500
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.4340702353E+00 1.4340702353E+00 1.4340702353E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.7100000000E+00 2.7100000000E+00 2.7100000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
znucl 26.00000 26.00000
|
|
|
|
================================================================================
|
|
|
|
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: 4, mband: 24, nsppol: 1, nspinor: 1, nspden: 1, mpw: 244, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: 30.0, }
|
|
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 8.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, 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)= 5.4200000 0.0000000 0.0000000 G(1)= 0.1845018 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.4200000 0.0000000 G(2)= 0.0000000 0.1845018 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.4200000 G(3)= 0.0000000 0.0000000 0.1845018
|
|
Unit cell volume ucvol= 1.5922009E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07375
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 30.000 => boxcut(ratio)= 2.24490
|
|
|
|
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= 37.796684 Hartrees makes boxcut=2
|
|
|
|
|
|
--- Pseudopotential description ------------------------------------------------
|
|
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/26fe.paw
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/26fe.paw
|
|
- iron - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1
|
|
- 26.00000 16.00000 20070813 znucl, zion, pspdat
|
|
7 11 2 0 594 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw3
|
|
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
|
|
Spheres core radius: rc_sph= 2.02984247
|
|
3 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 594 , AA= 0.95337E-04 BB= 0.16949E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 590 , AA= 0.95337E-04 BB= 0.16949E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 683 , AA= 0.95337E-04 BB= 0.16949E-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 1
|
|
Radial grid used for Vloc is grid 3
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/26fe.paw
|
|
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/26fe.paw
|
|
- iron - PAW data extracted from US-psp (D.Vanderbilt) - generated by USpp2Abinit v2.2.1
|
|
- 26.00000 16.00000 20070813 znucl, zion, pspdat
|
|
7 11 2 0 594 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
|
|
Pseudopotential format is: paw3
|
|
basis_size (lnmax)= 6 (lmn_size= 18), orbitals= 0 0 1 1 2 2
|
|
Spheres core radius: rc_sph= 2.02984247
|
|
3 radial meshes are used:
|
|
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 594 , AA= 0.95337E-04 BB= 0.16949E-01
|
|
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 590 , AA= 0.95337E-04 BB= 0.16949E-01
|
|
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 683 , AA= 0.95337E-04 BB= 0.16949E-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 1
|
|
Radial grid used for Vloc is grid 3
|
|
Compensation charge density is taken into account in XC energy/potential
|
|
pspatm: atomic psp has been read and splines computed
|
|
|
|
2.32160999E+03 ecore*ucvol(ha*bohr**3)
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 239.250 239.233
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 1, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -240.52623092192 -2.405E+02 1.862E+01 1.179E+04
|
|
ETOT 2 -243.79184443304 -3.266E+00 2.392E-02 6.708E+03
|
|
ETOT 3 -237.64532884103 6.147E+00 7.162E-01 2.524E+04
|
|
ETOT 4 -247.97569231361 -1.033E+01 1.748E-01 1.229E+03
|
|
ETOT 5 -248.26684090771 -2.911E-01 5.647E-02 1.204E+03
|
|
ETOT 6 -244.89026906746 3.377E+00 5.028E-02 8.795E+03
|
|
ETOT 7 -246.46202672315 -1.572E+00 6.785E-03 5.342E+03
|
|
ETOT 8 -248.64205320785 -2.180E+00 2.070E-02 4.047E+02
|
|
ETOT 9 -248.67657004270 -3.452E-02 2.046E-05 3.172E+02
|
|
ETOT 10 -248.81361024237 -1.370E-01 5.237E-04 1.508E-01
|
|
ETOT 11 -248.80910100998 4.509E-03 3.091E-05 1.093E+01
|
|
ETOT 12 -248.81277436094 -3.673E-03 4.973E-05 2.250E+00
|
|
ETOT 13 -248.81365132634 -8.770E-04 9.851E-06 2.517E-01
|
|
ETOT 14 -248.81376221832 -1.109E-04 4.487E-07 1.743E-03
|
|
ETOT 15 -248.81376282814 -6.098E-07 7.331E-09 5.435E-04
|
|
ETOT 16 -248.81376309404 -2.659E-07 4.047E-09 2.095E-05
|
|
ETOT 17 -248.81376309625 -2.205E-09 3.266E-10 1.995E-05
|
|
ETOT 18 -248.81376310559 -9.344E-09 8.250E-11 1.009E-08
|
|
ETOT 19 -248.81376310559 2.785E-12 4.249E-13 7.284E-08
|
|
ETOT 20 -248.81376310561 -2.328E-11 3.429E-14 8.412E-09
|
|
ETOT 21 -248.81376310562 -1.876E-12 2.417E-14 1.030E-10
|
|
|
|
At SCF step 21 vres2 = 1.03E-10 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.95230779E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.95230779E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.95230779E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 1, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.4200000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.4200000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.4200000, ]
|
|
lattice_lengths: [ 5.42000, 5.42000, 5.42000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.5922009E+02
|
|
convergence: {deltae: -1.876E-12, res2: 1.030E-10, residm: 2.417E-14, diffor: null, }
|
|
etotal : -2.48813763E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.62368154E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.95230779E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.95230779E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.95230779E-03, ]
|
|
pressure_GPa: -5.7439E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Fe]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0500.
|
|
Atom Sphere_radius Integrated_density
|
|
1 2.10000 14.31601374
|
|
2 2.10000 14.31601419
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 19.220827812322398
|
|
Compensation charge over fine fft grid = 19.220848260047994
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
-2.49682 0.25437 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.25437 0.06417 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.76773 0.00000 0.00000 0.07356 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.76773 0.00000 0.00000 0.07356 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.76773 0.00000 0.00000 0.07356 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07356 0.00000 0.00000 0.01745 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07356 0.00000 0.00000 0.01745 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07356 0.00000 0.00000 0.01745 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18667 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18667 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18749 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18667 ...
|
|
... only 12 components have been written...
|
|
Atom # 2
|
|
-2.49682 0.25437 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.25437 0.06417 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.76773 0.00000 0.00000 0.07356 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.76773 0.00000 0.00000 0.07356 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.76773 0.00000 0.00000 0.07356 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07356 0.00000 0.00000 0.01745 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07356 0.00000 0.00000 0.01745 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07356 0.00000 0.00000 0.01745 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18667 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18667 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18749 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.18667 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.99703 -0.04139 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.04139 1.37216 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.99694 0.00000 0.00000 -0.07129 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.99694 0.00000 0.00000 -0.07129 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.99694 0.00000 0.00000 -0.07129 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.07129 0.00000 0.00000 1.73534 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.07129 0.00000 0.00000 1.73534 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.07129 0.00000 0.00000 1.73534 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.53900 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.53900 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.31801 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.53900 ...
|
|
... only 12 components have been written...
|
|
Atom # 2
|
|
1.99703 -0.04139 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.04139 1.37216 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.99694 0.00000 0.00000 -0.07129 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.99694 0.00000 0.00000 -0.07129 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.99694 0.00000 0.00000 -0.07129 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.07129 0.00000 0.00000 1.73534 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.07129 0.00000 0.00000 1.73534 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.07129 0.00000 0.00000 1.73534 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.53900 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.53900 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.31801 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.53900 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 11.312E-15; max= 24.166E-15
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.43407023527890 1.43407023527890 1.43407023527890
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
|
|
= 2.868140470558 2.868140470558 2.868140470558 angstroms
|
|
prteigrs : about to open file t01o_DS1_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.26237 Average Vxc (hartree)= -0.50820
|
|
Eigenvalues (hartree) for nkpt= 4 k points:
|
|
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-2.93990 -2.93647 -1.69409 -1.69409 -1.69124 -1.68693 -1.68449 -1.68449
|
|
-0.00389 0.13359 0.13359 0.20068 0.20068 0.22983 0.24931 0.25899
|
|
0.25899 0.28675 0.28675 0.57785 0.57785 0.61584 0.92432 0.92432
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.97897 1.44921
|
|
1.44921 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 1, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.82618932453344E+01
|
|
hartree : 4.68144318180519E+01
|
|
xc : -2.33699529753037E+01
|
|
Ewald energy : -1.71889993187126E+02
|
|
psp_core : 1.45811374803459E+01
|
|
local_psp : -1.18687429045023E+02
|
|
spherical_terms : -1.45164642279556E+01
|
|
internal : -2.48806376891677E+02
|
|
'-kT*entropy' : -7.38621393841599E-03
|
|
total_energy : -2.48813763105615E+02
|
|
total_energy_eV : -6.77056681751800E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 1, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -2.90626879524555E+01
|
|
Ewald energy : -1.71889993187126E+02
|
|
psp_core : 1.45811374803459E+01
|
|
xc_dc : -3.96796013147535E+01
|
|
spherical_terms : -2.27552311395556E+01
|
|
internal : -2.48806376113545E+02
|
|
'-kT*entropy' : -7.38621393841599E-03
|
|
total_energy_dc : -2.48813762327484E+02
|
|
total_energy_dc_eV : -6.77056679634396E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.95230779E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.95230779E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.95230779E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -5.7439E+01 GPa]
|
|
- sigma(1 1)= 5.74388686E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 5.74388686E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 5.74388686E+01 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: 4, mband: 24, nsppol: 1, nspinor: 1, nspden: 1, mpw: 244, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: 30.0, }
|
|
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 8.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, 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)= 5.4200000 0.0000000 0.0000000 G(1)= 0.1845018 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.4200000 0.0000000 G(2)= 0.0000000 0.1845018 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.4200000 G(3)= 0.0000000 0.0000000 0.1845018
|
|
Unit cell volume ucvol= 1.5922009E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07375
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 30.000 => boxcut(ratio)= 2.24490
|
|
|
|
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= 37.796684 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 239.250 239.233
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 2, }
|
|
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -241.09644661660 -2.411E+02 1.862E+01 1.279E+04
|
|
ETOT 2 -244.79756094532 -3.701E+00 2.590E-02 3.223E+03
|
|
ETOT 3 -243.41313627213 1.384E+00 4.606E-01 1.881E+04
|
|
ETOT 4 -247.99675775926 -4.584E+00 2.899E-02 1.508E+03
|
|
ETOT 5 -248.40780637353 -4.110E-01 2.933E-03 9.394E+02
|
|
ETOT 6 -248.40938887881 -1.583E-03 1.538E-04 1.250E+03
|
|
ETOT 7 -248.44478334964 -3.539E-02 3.840E-04 3.234E+03
|
|
ETOT 8 -248.40574123901 3.904E-02 4.580E-06 3.596E+03
|
|
ETOT 9 -248.00464358347 4.011E-01 1.186E-02 4.327E+03
|
|
ETOT 10 -248.80214047444 -7.975E-01 8.337E-03 2.222E+01
|
|
ETOT 11 -248.78519298330 1.695E-02 6.408E-05 1.164E+02
|
|
ETOT 12 -248.81217369765 -2.698E-02 2.902E-04 2.067E+01
|
|
ETOT 13 -248.80976572366 2.408E-03 3.774E-06 2.289E+01
|
|
ETOT 14 -248.80907568947 6.900E-04 1.629E-06 2.301E+01
|
|
ETOT 15 -248.80990387764 -8.282E-04 2.957E-05 9.742E-01
|
|
ETOT 16 -248.80997900342 -7.513E-05 6.232E-07 2.674E-01
|
|
ETOT 17 -248.81003772528 -5.872E-05 1.727E-06 1.313E-01
|
|
ETOT 18 -248.81004376650 -6.041E-06 5.592E-09 8.304E-02
|
|
ETOT 19 -248.81004572358 -1.957E-06 1.143E-07 1.656E-03
|
|
ETOT 20 -248.81004591996 -1.964E-07 4.103E-09 4.410E-04
|
|
ETOT 21 -248.81004594012 -2.017E-08 2.557E-10 3.239E-05
|
|
ETOT 22 -248.81004594311 -2.992E-09 1.292E-10 3.521E-06
|
|
ETOT 23 -248.81004594323 -1.119E-10 1.016E-12 5.670E-07
|
|
ETOT 24 -248.81004594331 -8.436E-11 1.466E-12 5.472E-07
|
|
ETOT 25 -248.81004594331 1.847E-12 7.049E-13 2.545E-07
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.50197841E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.50197841E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.50197841E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
scprqt: WARNING -
|
|
nstep= 25 was not enough SCF cycles to converge;
|
|
potential residual= 2.545E-07 exceeds tolvrs= 1.000E-09
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 2, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.4200000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.4200000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.4200000, ]
|
|
lattice_lengths: [ 5.42000, 5.42000, 5.42000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.5922009E+02
|
|
convergence: {deltae: 1.847E-12, res2: 2.545E-07, residm: 7.049E-13, diffor: null, }
|
|
etotal : -2.48810046E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.81076905E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.50197841E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.50197841E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.50197841E-03, ]
|
|
pressure_GPa: -4.4190E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Fe]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0500.
|
|
Atom Sphere_radius Integrated_density Atomic charge
|
|
1 2.10000 14.36116435 1.63883565
|
|
2 2.10000 14.19999066 1.80000934
|
|
|
|
Gradient with respect to target (=torque) :
|
|
------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0500.
|
|
Atom Sphere_radius Torque
|
|
1 2.10000 -0.00000000
|
|
2 2.10000 0.06412932
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 19.175787416090159
|
|
Compensation charge over fine fft grid = 19.175807767129239
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
-2.48526 0.25172 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.25172 0.06441 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.75298 0.00000 0.00000 0.07182 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.75298 0.00000 0.00000 0.07182 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.75298 0.00000 0.00000 0.07182 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07182 0.00000 0.00000 0.01759 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07182 0.00000 0.00000 0.01759 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07182 0.00000 0.00000 0.01759 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17540 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17540 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17621 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17540 ...
|
|
... only 12 components have been written...
|
|
Atom # 2
|
|
-2.49027 0.25332 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.25332 0.06409 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.75828 0.00000 0.00000 0.07277 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.75828 0.00000 0.00000 0.07277 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.75828 0.00000 0.00000 0.07277 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07277 0.00000 0.00000 0.01746 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07277 0.00000 0.00000 0.01746 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07277 0.00000 0.00000 0.01746 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17841 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17841 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17931 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17841 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.99716 -0.03949 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.03949 1.39785 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.99731 0.00000 0.00000 -0.06456 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.99731 0.00000 0.00000 -0.06456 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.99731 0.00000 0.00000 -0.06456 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.06456 0.00000 0.00000 1.80341 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.06456 0.00000 0.00000 1.80341 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.06456 0.00000 0.00000 1.80341 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.56109 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.56109 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.33299 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.56109 ...
|
|
... only 12 components have been written...
|
|
Atom # 2
|
|
1.99589 -0.05511 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.05511 1.32961 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.99427 0.00000 0.00000 -0.10742 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.99427 0.00000 0.00000 -0.10742 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.99427 0.00000 0.00000 -0.10742 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.10742 0.00000 0.00000 1.75491 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.10742 0.00000 0.00000 1.75491 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.10742 0.00000 0.00000 1.75491 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.50268 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.50268 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.27652 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.50268 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 25.250E-14; max= 70.493E-14
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.43407023527890 1.43407023527890 1.43407023527890
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
|
|
= 2.868140470558 2.868140470558 2.868140470558 angstroms
|
|
prteigrs : about to open file t01o_DS2_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.28108 Average Vxc (hartree)= -0.50954
|
|
Eigenvalues (hartree) for nkpt= 4 k points:
|
|
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-2.92405 -2.91829 -1.67661 -1.67661 -1.67396 -1.66889 -1.66667 -1.66667
|
|
0.00754 0.15006 0.15006 0.21922 0.21922 0.24841 0.26768 0.27763
|
|
0.27763 0.30532 0.30532 0.59026 0.59026 0.62975 0.93358 0.93358
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.98216 1.45789
|
|
1.45789 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 2, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.82148300815107E+01
|
|
hartree : 4.65100988946854E+01
|
|
xc : -2.33246209354631E+01
|
|
Ewald energy : -1.71889993187126E+02
|
|
psp_core : 1.45811374803459E+01
|
|
local_psp : -1.18298318646374E+02
|
|
spherical_terms : -1.45958463381576E+01
|
|
internal : -2.48802713249456E+02
|
|
'-kT*entropy' : -7.33269385166030E-03
|
|
total_energy : -2.48810045943308E+02
|
|
total_energy_eV : -6.77046566838758E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 2, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -2.85130376323371E+01
|
|
Ewald energy : -1.71889993187126E+02
|
|
psp_core : 1.45811374803459E+01
|
|
xc_dc : -3.93890393976210E+01
|
|
spherical_terms : -2.26811989315136E+01
|
|
internal : -2.47892132267128E+02
|
|
'-kT*entropy' : -7.33269385166030E-03
|
|
total_energy_dc : -2.47899464960980E+02
|
|
total_energy_dc_eV : -6.74568749974185E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.50197841E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.50197841E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.50197841E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -4.4190E+01 GPa]
|
|
- sigma(1 1)= 4.41897230E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 4.41897230E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 4.41897230E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
================================================================================
|
|
== DATASET 3 ==================================================================
|
|
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
|
|
|
|
|
|
--- !DatasetInfo
|
|
iteration_state: {dtset: 3, }
|
|
dimensions: {natom: 2, nkpt: 4, mband: 24, nsppol: 1, nspinor: 1, nspden: 1, mpw: 244, }
|
|
cutoff_energies: {ecut: 10.0, pawecutdg: 30.0, }
|
|
electrons: {nelect: 3.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 8.00000000E-03, }
|
|
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, 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)= 5.4200000 0.0000000 0.0000000 G(1)= 0.1845018 0.0000000 0.0000000
|
|
R(2)= 0.0000000 5.4200000 0.0000000 G(2)= 0.0000000 0.1845018 0.0000000
|
|
R(3)= 0.0000000 0.0000000 5.4200000 G(3)= 0.0000000 0.0000000 0.1845018
|
|
Unit cell volume ucvol= 1.5922009E+02 bohr^3
|
|
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
|
|
|
|
Coarse grid specifications (used for wave-functions):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 16 16 16
|
|
ecut(hartree)= 10.000 => boxcut(ratio)= 2.07375
|
|
|
|
Fine grid specifications (used for densities):
|
|
|
|
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 30 30 30
|
|
ecut(hartree)= 30.000 => boxcut(ratio)= 2.24490
|
|
|
|
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= 37.796684 Hartrees makes boxcut=2
|
|
|
|
--------------------------------------------------------------------------------
|
|
|
|
_setup2: Arith. and geom. avg. npw (full set) are 239.250 239.233
|
|
|
|
================================================================================
|
|
|
|
--- !BeginCycle
|
|
iteration_state: {dtset: 3, }
|
|
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 10, }
|
|
tolerances: {tolvrs: 1.00E-09, }
|
|
...
|
|
|
|
iter Etot(hartree) deltaE(h) residm vres2
|
|
ETOT 1 -242.07390466496 -2.421E+02 1.862E+01 1.439E+04
|
|
ETOT 2 -246.49727504001 -4.423E+00 2.641E-02 1.768E+04
|
|
ETOT 3 -247.93347243188 -1.436E+00 7.075E-01 6.016E+04
|
|
ETOT 4 -248.20742486220 -2.740E-01 2.606E-01 9.578E+03
|
|
ETOT 5 -248.85934616343 -6.519E-01 3.594E-02 1.383E+04
|
|
ETOT 6 -248.62666696625 2.327E-01 1.339E-02 1.244E+03
|
|
ETOT 7 -248.59133444510 3.533E-02 1.643E-03 1.589E+03
|
|
ETOT 8 -248.57388504046 1.745E-02 2.524E-04 1.706E+03
|
|
ETOT 9 -248.88274602024 -3.089E-01 2.166E-02 1.156E+03
|
|
ETOT 10 -248.82550403168 5.724E-02 1.445E-03 9.618E+01
|
|
ETOT 11 -248.81045275091 1.505E-02 8.129E-04 9.525E+02
|
|
ETOT 12 -248.81047291454 -2.016E-05 1.063E-03 3.454E+01
|
|
ETOT 13 -248.81008279532 3.901E-04 3.251E-04 4.458E+01
|
|
ETOT 14 -248.80947029944 6.125E-04 4.619E-05 2.349E+01
|
|
ETOT 15 -248.80951958218 -4.928E-05 2.669E-05 2.581E+00
|
|
ETOT 16 -248.80949361992 2.596E-05 8.903E-06 6.106E-02
|
|
ETOT 17 -248.80949877878 -5.159E-06 4.607E-07 4.342E-02
|
|
ETOT 18 -248.80949882592 -4.715E-08 3.913E-08 1.746E-02
|
|
ETOT 19 -248.80949873236 9.357E-08 4.303E-09 3.806E-03
|
|
ETOT 20 -248.80949868668 4.568E-08 3.990E-09 3.327E-04
|
|
ETOT 21 -248.80949867597 1.071E-08 1.780E-09 6.007E-04
|
|
ETOT 22 -248.80949867632 -3.531E-10 5.647E-10 9.895E-06
|
|
ETOT 23 -248.80949867528 1.041E-09 1.908E-10 1.355E-05
|
|
ETOT 24 -248.80949867504 2.437E-10 1.801E-11 5.693E-07
|
|
ETOT 25 -248.80949867512 -8.231E-11 4.710E-12 1.401E-07
|
|
ETOT 26 -248.80949867505 7.157E-11 1.230E-12 2.725E-07
|
|
ETOT 27 -248.80949867501 4.016E-11 9.458E-13 1.586E-08
|
|
ETOT 28 -248.80949867501 -4.860E-12 2.468E-14 2.227E-09
|
|
ETOT 29 -248.80949867502 -1.017E-11 2.394E-14 1.650E-09
|
|
ETOT 30 -248.80949867501 8.555E-12 1.993E-15 3.041E-11
|
|
|
|
At SCF step 30 vres2 = 3.04E-11 < tolvrs= 1.00E-09 =>converged.
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.22728422E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.22728422E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.22728422E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
|
|
--- !ResultsGS
|
|
iteration_state: {dtset: 3, }
|
|
comment : Summary of ground state results
|
|
lattice_vectors:
|
|
- [ 5.4200000, 0.0000000, 0.0000000, ]
|
|
- [ 0.0000000, 5.4200000, 0.0000000, ]
|
|
- [ 0.0000000, 0.0000000, 5.4200000, ]
|
|
lattice_lengths: [ 5.42000, 5.42000, 5.42000, ]
|
|
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
|
|
lattice_volume: 1.5922009E+02
|
|
convergence: {deltae: 8.555E-12, res2: 3.041E-11, residm: 1.993E-15, diffor: null, }
|
|
etotal : -2.48809499E+02
|
|
entropy : 0.00000000E+00
|
|
fermie : 2.91834822E-01
|
|
cartesian_stress_tensor: # hartree/bohr^3
|
|
- [ 1.22728422E-03, 0.00000000E+00, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 1.22728422E-03, 0.00000000E+00, ]
|
|
- [ 0.00000000E+00, 0.00000000E+00, 1.22728422E-03, ]
|
|
pressure_GPa: -3.6108E+01
|
|
xred :
|
|
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Fe]
|
|
- [ 5.0000E-01, 5.0000E-01, 5.0000E-01, Fe]
|
|
cartesian_forces: # hartree/bohr
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
|
|
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
|
|
...
|
|
|
|
Integrated electronic density in atomic spheres:
|
|
------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0500.
|
|
Atom Sphere_radius Integrated_density Atomic charge
|
|
1 2.10000 14.32000017 1.67999983
|
|
2 2.10000 14.20000014 1.79999986
|
|
|
|
Gradient with respect to target (=torque) :
|
|
------------------------------------------------
|
|
Radius=ratsph(iatom), smearing ratsm= 0.0500.
|
|
Atom Sphere_radius Torque
|
|
1 2.10000 0.02658518
|
|
2 2.10000 0.07441972
|
|
|
|
PAW TEST:
|
|
==== Compensation charge inside spheres ============
|
|
The following values must be close to each other ...
|
|
Compensation charge over spherical meshes = 19.150010008397356
|
|
Compensation charge over fine fft grid = 19.150030301406161
|
|
|
|
==== Results concerning PAW augmentation regions ====
|
|
|
|
Total pseudopotential strength Dij (hartree):
|
|
Atom # 1
|
|
-2.48070 0.25086 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.25086 0.06441 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.74670 0.00000 0.00000 0.07121 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.74670 0.00000 0.00000 0.07121 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.74670 0.00000 0.00000 0.07121 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07121 0.00000 0.00000 0.01762 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07121 0.00000 0.00000 0.01762 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07121 0.00000 0.00000 0.01762 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17017 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17017 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17101 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17017 ...
|
|
... only 12 components have been written...
|
|
Atom # 2
|
|
-2.48442 0.25205 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.25205 0.06417 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -1.75064 0.00000 0.00000 0.07192 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -1.75064 0.00000 0.00000 0.07192 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -1.75064 0.00000 0.00000 0.07192 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.07192 0.00000 0.00000 0.01752 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.07192 0.00000 0.00000 0.01752 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.07192 0.00000 0.00000 0.01752 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17240 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17240 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17331 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.17240 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
Augmentation waves occupancies Rhoij:
|
|
Atom # 1
|
|
1.99672 -0.04486 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.04486 1.38331 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.99628 0.00000 0.00000 -0.07851 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.99628 0.00000 0.00000 -0.07851 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.99628 0.00000 0.00000 -0.07851 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.07851 0.00000 0.00000 1.82216 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.07851 0.00000 0.00000 1.82216 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.07851 0.00000 0.00000 1.82216 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.54955 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.54955 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.31767 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.54955 ...
|
|
... only 12 components have been written...
|
|
Atom # 2
|
|
1.99576 -0.05650 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
-0.05650 1.33300 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 1.99401 0.00000 0.00000 -0.11040 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 1.99401 0.00000 0.00000 -0.11040 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 1.99401 0.00000 0.00000 -0.11040 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 -0.11040 0.00000 0.00000 1.78551 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 -0.11040 0.00000 0.00000 1.78551 0.00000 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 -0.11040 0.00000 0.00000 1.78551 0.00000 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.50607 0.00000 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.50607 0.00000 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.27590 0.00000 ...
|
|
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 1.50607 ...
|
|
... only 12 components have been written...
|
|
|
|
|
|
================================================================================
|
|
|
|
----iterations are completed or convergence reached----
|
|
|
|
Mean square residual over all n,k,spin= 91.540E-17; max= 19.929E-16
|
|
reduced coordinates (array xred) for 2 atoms
|
|
0.000000000000 0.000000000000 0.000000000000
|
|
0.500000000000 0.500000000000 0.500000000000
|
|
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
|
|
1 0.000000000000 0.000000000000 0.000000000000
|
|
2 0.000000000000 0.000000000000 0.000000000000
|
|
|
|
cartesian coordinates (angstrom) at end:
|
|
1 0.00000000000000 0.00000000000000 0.00000000000000
|
|
2 1.43407023527890 1.43407023527890 1.43407023527890
|
|
|
|
cartesian forces (hartree/bohr) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
|
|
|
|
cartesian forces (eV/Angstrom) at end:
|
|
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
|
|
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
|
|
length scales= 5.420000000000 5.420000000000 5.420000000000 bohr
|
|
= 2.868140470558 2.868140470558 2.868140470558 angstroms
|
|
prteigrs : about to open file t01o_DS3_EIG
|
|
Fermi (or HOMO) energy (hartree) = 0.29183 Average Vxc (hartree)= -0.51031
|
|
Eigenvalues (hartree) for nkpt= 4 k points:
|
|
kpt# 1, nband= 24, wtk= 0.12500, kpt= 0.1250 0.1250 0.1250 (reduced coord)
|
|
-2.91381 -2.90896 -1.66636 -1.66636 -1.66363 -1.65890 -1.65660 -1.65660
|
|
0.01412 0.15953 0.15953 0.22992 0.22992 0.25923 0.27813 0.28834
|
|
0.28834 0.31600 0.31600 0.59742 0.59742 0.63776 0.93896 0.93896
|
|
occupation numbers for kpt# 1
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 2.00000
|
|
2.00000 2.00000 2.00000 2.00000 2.00000 2.00000 1.98457 1.46379
|
|
1.46379 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000
|
|
prteigrs : prtvol=0 or 1, do not print more k-points.
|
|
|
|
|
|
--- !EnergyTerms
|
|
iteration_state : {dtset: 3, }
|
|
comment : Components of total free energy in Hartree
|
|
kinetic : 1.81874026396325E+01
|
|
hartree : 4.63333404663954E+01
|
|
xc : -2.32985270771537E+01
|
|
Ewald energy : -1.71889993187126E+02
|
|
psp_core : 1.45811374803459E+01
|
|
local_psp : -1.18074305964598E+02
|
|
spherical_terms : -1.46412586366042E+01
|
|
internal : -2.48802204264392E+02
|
|
'-kT*entropy' : -7.29441062050694E-03
|
|
total_energy : -2.48809498675013E+02
|
|
total_energy_eV : -6.77045077645994E+03
|
|
...
|
|
|
|
|
|
--- !EnergyTermsDC
|
|
iteration_state : {dtset: 3, }
|
|
comment : '"Double-counting" decomposition of free energy'
|
|
band_energy : -2.81968589916785E+01
|
|
Ewald energy : -1.71889993187126E+02
|
|
psp_core : 1.45811374803459E+01
|
|
xc_dc : -3.92202309210389E+01
|
|
spherical_terms : -2.26387992268815E+01
|
|
internal : -2.47364744831663E+02
|
|
'-kT*entropy' : -7.29441062050694E-03
|
|
total_energy_dc : -2.47372039242284E+02
|
|
total_energy_dc_eV : -6.73133551605277E+03
|
|
...
|
|
|
|
|
|
Cartesian components of stress tensor (hartree/bohr^3)
|
|
sigma(1 1)= 1.22728422E-03 sigma(3 2)= 0.00000000E+00
|
|
sigma(2 2)= 1.22728422E-03 sigma(3 1)= 0.00000000E+00
|
|
sigma(3 3)= 1.22728422E-03 sigma(2 1)= 0.00000000E+00
|
|
|
|
-Cartesian components of stress tensor (GPa) [Pressure= -3.6108E+01 GPa]
|
|
- sigma(1 1)= 3.61079424E+01 sigma(3 2)= 0.00000000E+00
|
|
- sigma(2 2)= 3.61079424E+01 sigma(3 1)= 0.00000000E+00
|
|
- sigma(3 3)= 3.61079424E+01 sigma(2 1)= 0.00000000E+00
|
|
|
|
== END DATASET(S) ==============================================================
|
|
================================================================================
|
|
|
|
-outvars: echo values of variables after computation --------
|
|
acell 5.4200000000E+00 5.4200000000E+00 5.4200000000E+00 Bohr
|
|
amu 5.58470000E+01 5.58470000E+01
|
|
chkprim 0
|
|
chksymtnons 3
|
|
chrgat 1.68000000E+00 1.80000000E+00
|
|
constraint_kind1 0 0
|
|
constraint_kind2 0 10
|
|
constraint_kind3 10 10
|
|
ecut 1.00000000E+01 Hartree
|
|
etotal1 -2.4881376311E+02
|
|
etotal2 -2.4881004594E+02
|
|
etotal3 -2.4880949868E+02
|
|
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart2 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
fcart3 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
|
|
- fftalg 512
|
|
grchrg1 -0.0000000000E+00 -0.0000000000E+00
|
|
grchrg2 -0.0000000000E+00 6.4129323120E-02
|
|
grchrg3 2.6585179599E-02 7.4419718342E-02
|
|
iscf 7
|
|
ixc 11
|
|
jdtset 1 2 3
|
|
kpt 1.25000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 1.25000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 1.25000000E-01
|
|
3.75000000E-01 3.75000000E-01 3.75000000E-01
|
|
kptrlatt 4 0 0 0 4 0 0 0 4
|
|
kptrlen 2.16800000E+01
|
|
magcon_lambda 5.0000000000E-01
|
|
P mkmem 4
|
|
natom 2
|
|
nband 24
|
|
ndtset 3
|
|
ngfft 16 16 16
|
|
ngfftdg 30 30 30
|
|
nkpt 4
|
|
nstep1 50
|
|
nstep2 25
|
|
nstep3 50
|
|
nsym 48
|
|
ntypat 2
|
|
occ1 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 1.978973 1.449207 1.449207 0.000016
|
|
0.000016 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 1.999924 1.989339 1.053557 0.007874
|
|
0.000549 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 1.859842 1.340513 0.368674 0.000004
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 0.358988 0.358988 0.271888 0.271888
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ2 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 1.982155 1.457887 1.457887 0.000018
|
|
0.000018 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 1.999934 1.990552 1.063014 0.009158
|
|
0.000574 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 1.863790 1.331605 0.361181 0.000006
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 0.377591 0.377591 0.243706 0.243706
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occ3 2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 1.984566 1.463794 1.463794 0.000019
|
|
0.000019 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 1.999939 1.991427 1.069995 0.009837
|
|
0.000594 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 1.866182 1.328357 0.356729 0.000007
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
|
|
2.000000 2.000000 0.361032 0.361032 0.248271 0.248271
|
|
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
|
|
occopt 7
|
|
pawecutdg 3.00000000E+01 Hartree
|
|
ratsm 5.00000000E-02 Bohr
|
|
ratsph 2.10000000E+00 2.10000000E+00 Bohr
|
|
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
|
|
spgroup 221
|
|
strten1 1.9523077918E-03 1.9523077918E-03 1.9523077918E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten2 1.5019784095E-03 1.5019784095E-03 1.5019784095E-03
|
|
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
strten3 1.2272842227E-03 1.2272842227E-03 1.2272842227E-03
|
|
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
|
|
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
|
|
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
|
|
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
|
|
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
|
|
0 -1 0 1 0 0 0 0 -1 0 1 0 -1 0 0 0 0 1
|
|
0 -1 0 -1 0 0 0 0 1 0 1 0 1 0 0 0 0 -1
|
|
0 1 0 -1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 1
|
|
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
|
|
0 0 -1 1 0 0 0 -1 0 0 0 1 -1 0 0 0 1 0
|
|
0 0 -1 -1 0 0 0 1 0 0 0 1 1 0 0 0 -1 0
|
|
0 0 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 0 1 0
|
|
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
|
|
-1 0 0 0 0 1 0 -1 0 1 0 0 0 0 -1 0 1 0
|
|
-1 0 0 0 0 -1 0 1 0 1 0 0 0 0 1 0 -1 0
|
|
1 0 0 0 0 -1 0 -1 0 -1 0 0 0 0 1 0 1 0
|
|
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
|
|
0 -1 0 0 0 1 -1 0 0 0 1 0 0 0 -1 1 0 0
|
|
0 -1 0 0 0 -1 1 0 0 0 1 0 0 0 1 -1 0 0
|
|
0 1 0 0 0 -1 -1 0 0 0 -1 0 0 0 1 1 0 0
|
|
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
|
|
0 0 -1 0 1 0 -1 0 0 0 0 1 0 -1 0 1 0 0
|
|
0 0 -1 0 -1 0 1 0 0 0 0 1 0 1 0 -1 0 0
|
|
0 0 1 0 -1 0 -1 0 0 0 0 -1 0 1 0 1 0 0
|
|
tolvrs 1.00000000E-09
|
|
tsmear 8.00000000E-03 Hartree
|
|
typat 1 2
|
|
useylm 1
|
|
wtk 0.12500 0.37500 0.37500 0.12500
|
|
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
1.4340702353E+00 1.4340702353E+00 1.4340702353E+00
|
|
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
2.7100000000E+00 2.7100000000E+00 2.7100000000E+00
|
|
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
|
|
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
|
|
znucl 26.00000 26.00000
|
|
|
|
================================================================================
|
|
|
|
|
|
- Timing analysis has been suppressed with timopt=0
|
|
|
|
|
|
|
|
================================================================================
|
|
|
|
Suggested references for the acknowledgment of ABINIT usage.
|
|
|
|
The users of ABINIT have little formal obligations with respect to the ABINIT group
|
|
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
|
|
However, it is common practice in the scientific literature,
|
|
to acknowledge the efforts of people that have made the research possible.
|
|
In this spirit, please find below suggested citations of work written by ABINIT developers,
|
|
corresponding to implementations inside of ABINIT that you have used in the present run.
|
|
Note also that it will be of great value to readers of publications presenting these results,
|
|
to read papers enabling them to understand the theoretical formalism and details
|
|
of the ABINIT implementation.
|
|
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
|
|
-
|
|
- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
|
|
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
|
|
- Comment: PAW calculations. Strong suggestion to cite this paper.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
|
|
-
|
|
- [2] The Abinit project: Impact, environment and recent developments.
|
|
- Computer Phys. Comm. 248, 107042 (2020).
|
|
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
|
|
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
|
|
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
|
|
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
|
|
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
|
|
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
|
|
- Comment: the fifth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
|
|
-
|
|
- [3] ABINIT: Overview, and focus on selected capabilities
|
|
- J. Chem. Phys. 152, 124102 (2020).
|
|
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
|
|
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
|
|
- G.Brunin, D.Caliste, M.Cote,
|
|
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
|
|
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
|
|
- A.Martin,
|
|
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
|
|
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
|
|
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
|
|
- Comment: a global overview of ABINIT, with focus on selected capabilities .
|
|
- Note that a version of this paper, that is not formatted for J. Chem. Phys
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
|
|
-
|
|
- [4] Recent developments in the ABINIT software package.
|
|
- Computer Phys. Comm. 205, 106 (2016).
|
|
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
|
|
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
|
|
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
|
|
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
|
|
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
|
|
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
|
|
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
|
|
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
|
|
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
|
|
- B.Xu, A.Zhou, J.W.Zwanziger.
|
|
- Comment: the fourth generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
|
|
-
|
|
- And optionally:
|
|
-
|
|
- [5] ABINIT: First-principles approach of materials and nanosystem properties.
|
|
- Computer Phys. Comm. 180, 2582-2615 (2009).
|
|
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
|
|
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
|
|
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
|
|
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
|
|
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
|
|
- Comment: the third generic paper describing the ABINIT project.
|
|
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
|
|
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
|
|
- The licence allows the authors to put it on the Web.
|
|
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
|
|
-
|
|
- Proc. 0 individual time (sec): cpu= 6.5 wall= 7.4
|
|
|
|
================================================================================
|
|
|
|
Calculation completed.
|
|
.Delivered 1 WARNINGs and 10 COMMENTs to log file.
|
|
+Overall time at end (sec) : cpu= 6.5 wall= 7.4
|