scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/v5/Refs/t80.abo

2166 lines
101 KiB
Plaintext
Raw Permalink Blame History

.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 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v5_t80/t80.abi
- output file -> t80.abo
- root for input files -> t80i
- root for output files -> t80o
DATASET 11 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 20
mpw = 110 nfft = 3375 nkpt = 20
================================================================================
P This job should need less than 2.410 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.069 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 12 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 12.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 20
mpw = 110 nfft = 3375 nkpt = 20
================================================================================
P This job should need less than 2.410 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.069 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 13 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 13.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 20
mpw = 110 nfft = 3375 nkpt = 20
================================================================================
P This job should need less than 2.410 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.069 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 21 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 20
mpw = 110 nfft = 3375 nkpt = 20
================================================================================
P This job should need less than 2.410 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.069 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 22 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 20
mpw = 110 nfft = 3375 nkpt = 20
================================================================================
P This job should need less than 2.410 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.069 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 23 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 23.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 20
mpw = 110 nfft = 3375 nkpt = 20
================================================================================
P This job should need less than 2.410 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.069 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 31 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 31.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 20
mpw = 110 nfft = 3375 nkpt = 20
================================================================================
P This job should need less than 2.410 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.069 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 32 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 32.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 20
mpw = 110 nfft = 3375 nkpt = 20
================================================================================
P This job should need less than 2.410 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.069 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
DATASET 33 : space group Im -3 m (#229); Bravais cI (body-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 33.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 15 mpssoang = 3 mqgrid = 3001
natom = 1 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 2501 ntypat = 1
occopt = 4 xclevel = 1
- mband = 2 mffmem = 1 mkmem = 20
mpw = 110 nfft = 3375 nkpt = 20
================================================================================
P This job should need less than 2.410 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.069 Mbytes ; DEN or POT disk file : 0.028 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 8.1080589458E+00 8.1080589458E+00 8.1080589458E+00 Bohr
amu 2.29897680E+01
ecut 4.00000000E+00 Hartree
- fftalg 512
getwfk -1
jdtset 11 12 13 21 22 23 31 32 33
kpt -4.16666667E-02 -4.16666667E-02 1.25000000E-01
-4.16666667E-02 -4.16666667E-02 2.91666667E-01
-4.16666667E-02 -4.16666667E-02 4.58333333E-01
-1.25000000E-01 -1.25000000E-01 4.16666667E-02
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
-4.16666667E-02 -2.08333333E-01 4.58333333E-01
-1.25000000E-01 -1.25000000E-01 -4.58333333E-01
-4.16666667E-02 -2.08333333E-01 -3.75000000E-01
-1.25000000E-01 -2.91666667E-01 4.16666667E-02
-2.08333333E-01 -2.08333333E-01 1.25000000E-01
-2.08333333E-01 -2.08333333E-01 -3.75000000E-01
-1.25000000E-01 -2.91666667E-01 -2.91666667E-01
-1.25000000E-01 -4.58333333E-01 4.16666667E-02
-2.91666667E-01 -2.91666667E-01 4.16666667E-02
-2.08333333E-01 -3.75000000E-01 1.25000000E-01
-2.91666667E-01 -2.91666667E-01 2.08333333E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-2.91666667E-01 -4.58333333E-01 2.08333333E-01
-3.75000000E-01 -3.75000000E-01 2.91666667E-01
-4.58333333E-01 -4.58333333E-01 3.75000000E-01
kptrlatt 6 0 6 0 6 6 -6 -6 0
kptrlen 4.86483537E+01
P mkmem 20
natom 1
nband 2
ndtset 9
ngfft 15 15 15
nkpt 20
nstep11 7
nstep12 3
nstep13 3
nstep21 3
nstep22 3
nstep23 3
nstep31 3
nstep32 3
nstep33 3
nsym 48
ntypat 1
occ 1.000000 0.000000
1.000000 0.000000
1.000000 0.000000
1.000000 0.000000
1.000000 0.000000
1.000000 0.000000
1.000000 0.000000
1.000000 0.000000
1.000000 0.000000
1.000000 0.000000
1.000000 0.000000
1.000000 0.000000
1.000000 0.000000
1.000000 0.000000
1.000000 0.000000
1.000000 0.000000
1.000000 0.000000
1.000000 0.000000
1.000000 0.000000
1.000000 0.000000
occopt 4
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 -5.00000000E-01
spgroup 229
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 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 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
toldfe11 1.00000000E-13 Hartree
toldfe12 1.00000000E-15 Hartree
toldfe13 1.00000000E-15 Hartree
toldfe21 1.00000000E-15 Hartree
toldfe22 1.00000000E-15 Hartree
toldfe23 1.00000000E-15 Hartree
toldfe31 1.00000000E-15 Hartree
toldfe32 1.00000000E-15 Hartree
toldfe33 1.00000000E-15 Hartree
tphysel11 3.16681542E-05 Hartree
tphysel12 1.58340771E-04 Hartree
tphysel13 9.50044626E-04 Hartree
tphysel21 3.16681542E-05 Hartree
tphysel22 1.58340771E-04 Hartree
tphysel23 9.50044626E-04 Hartree
tphysel31 3.16681542E-05 Hartree
tphysel32 1.58340771E-04 Hartree
tphysel33 9.50044626E-04 Hartree
tsmear11 1.00000000E-04 Hartree
tsmear12 1.00000000E-04 Hartree
tsmear13 1.00000000E-04 Hartree
tsmear21 1.00000000E-03 Hartree
tsmear22 1.00000000E-03 Hartree
tsmear23 1.00000000E-03 Hartree
tsmear31 5.00000000E-03 Hartree
tsmear32 5.00000000E-03 Hartree
tsmear33 5.00000000E-03 Hartree
typat 1
wtk 0.01852 0.05556 0.05556 0.05556 0.01852 0.05556
0.05556 0.05556 0.11111 0.05556 0.01852 0.01852
0.05556 0.05556 0.11111 0.05556 0.01852 0.05556
0.05556 0.01852
znucl 11.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 11.
chkinp: Checking input parameters for consistency, jdtset= 12.
chkinp: Checking input parameters for consistency, jdtset= 13.
chkinp: Checking input parameters for consistency, jdtset= 21.
chkinp: Checking input parameters for consistency, jdtset= 22.
chkinp: Checking input parameters for consistency, jdtset= 23.
chkinp: Checking input parameters for consistency, jdtset= 31.
chkinp: Checking input parameters for consistency, jdtset= 32.
chkinp: Checking input parameters for consistency, jdtset= 33.
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 1, nkpt: 20, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 110, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-04, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -4.0540295 4.0540295 4.0540295 G(1)= 0.0000000 0.1233341 0.1233341
R(2)= 4.0540295 -4.0540295 4.0540295 G(2)= 0.1233341 0.0000000 0.1233341
R(3)= 4.0540295 4.0540295 -4.0540295 G(3)= 0.1233341 0.1233341 0.0000000
Unit cell volume ucvol= 2.6651441E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 4.000 => boxcut(ratio)= 2.22582
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= 4.954273 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/PseudosTM_pwteter/11na.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/11na.pspnc
- Troullier-Martins psp for element Na Mon Oct 31 11:14:49 EST 1994
- 11.00000 1.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 2.613 6.900 1 2.9359409 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 0.769 1.167 1 3.1646217 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.991 2.977 0 2.9359409 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.09488187080490 1.31996662950249 10.58981932283911 rchrg,fchrg,qchrg
pspatm : epsatm= 10.64390676
--- l ekb(1:nproj) -->
0 1.300581
1 0.590411
pspatm: atomic psp has been read and splines computed
1.06439068E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 101.796 101.751
================================================================================
--- !BeginCycle
iteration_state: {dtset: 11, }
solver: {iscf: 7, nstep: 7, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-13, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -6.6635437800514 -6.664E+00 4.024E-04 9.298E-02
ETOT 2 -6.6635917596797 -4.798E-05 1.225E-06 1.260E-02
ETOT 3 -6.6635947064224 -2.947E-06 3.476E-08 2.695E-04
ETOT 4 -6.6635948043521 -9.793E-08 7.750E-09 1.314E-06
ETOT 5 -6.6635948047497 -3.976E-10 3.780E-10 1.795E-08
ETOT 6 -6.6635948047548 -5.105E-12 3.161E-11 1.736E-10
ETOT 7 -6.6635948047548 0.000E+00 3.872E-12 6.570E-13
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.44724922E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.44724922E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.44724922E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 11, }
comment : Summary of ground state results
lattice_vectors:
- [ -4.0540295, 4.0540295, 4.0540295, ]
- [ 4.0540295, -4.0540295, 4.0540295, ]
- [ 4.0540295, 4.0540295, -4.0540295, ]
lattice_lengths: [ 7.02179, 7.02179, 7.02179, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 2.6651441E+02
convergence: {deltae: 0.000E+00, res2: 6.570E-13, residm: 3.872E-12, diffor: null, }
etotal : -6.66359480E+00
entropy : 0.00000000E+00
fermie : -3.76890594E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.44724922E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.44724922E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.44724922E-05, ]
pressure_GPa: -7.2001E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.06988177
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 17.099E-14; max= 38.724E-13
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 8.108058945759 8.108058945759 8.108058945759 bohr
= 4.290600000000 4.290600000000 4.290600000000 angstroms
prteigrs : about to open file t80o_DS11_EIG
Fermi (or HOMO) energy (hartree) = -0.03769 Average Vxc (hartree)= -0.27363
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 2, wtk= 0.01852, kpt= -0.0417 -0.0417 0.1250 (reduced coord)
-0.15407 0.31493
occupation numbers for kpt# 1
2.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 11, }
comment : Components of total free energy in Hartree
kinetic : 7.95040429579874E-02
hartree : 5.52308085452725E-04
xc : -6.63144247546993E+00
Ewald energy : -2.24420756796046E-01
psp_core : 3.99374530615616E-02
local_psp : 1.43480376025440E-02
non_local_psp : 5.79305928526873E-02
internal : -6.66359079770574E+00
'-kT*entropy' : -4.00704909028355E-06
total_energy : -6.66359480475483E+00
total_energy_eV : -1.81325636119685E+02
band_energy : -9.00312242600282E-02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.44724922E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.44724922E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.44724922E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.2001E-01 GPa]
- sigma(1 1)= 7.20005458E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.20005458E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.20005458E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 12 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 12, }
dimensions: {natom: 1, nkpt: 20, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 110, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-04, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -4.0540295 4.0540295 4.0540295 G(1)= 0.0000000 0.1233341 0.1233341
R(2)= 4.0540295 -4.0540295 4.0540295 G(2)= 0.1233341 0.0000000 0.1233341
R(3)= 4.0540295 4.0540295 -4.0540295 G(3)= 0.1233341 0.1233341 0.0000000
Unit cell volume ucvol= 2.6651441E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 4.000 => boxcut(ratio)= 2.22582
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= 4.954273 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t80o_DS11_WFK
_setup2: Arith. and geom. avg. npw (full set) are 101.796 101.751
================================================================================
--- !BeginCycle
iteration_state: {dtset: 12, }
solver: {iscf: 7, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -6.6636086465691 -6.664E+00 1.469E-14 2.792E-12
ETOT 2 -6.6636086465691 -3.819E-14 5.928E-17 2.325E-13
ETOT 3 -6.6636086465690 8.704E-14 9.097E-18 5.292E-16
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.44649126E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.44649126E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.44649126E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
maximum energy difference= 8.704E-14 exceeds toldfe= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 12, }
comment : Summary of ground state results
lattice_vectors:
- [ -4.0540295, 4.0540295, 4.0540295, ]
- [ 4.0540295, -4.0540295, 4.0540295, ]
- [ 4.0540295, 4.0540295, -4.0540295, ]
lattice_lengths: [ 7.02179, 7.02179, 7.02179, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 2.6651441E+02
convergence: {deltae: 8.704E-14, res2: 5.292E-16, residm: 9.097E-18, diffor: null, }
etotal : -6.66360865E+00
entropy : 0.00000000E+00
fermie : -3.79354974E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.44649126E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.44649126E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.44649126E-05, ]
pressure_GPa: -7.1978E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.06988435
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 58.291E-20; max= 90.968E-19
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 8.5880E-31; max dE/dt= 1.0518E-30; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 8.108058945759 8.108058945759 8.108058945759 bohr
= 4.290600000000 4.290600000000 4.290600000000 angstroms
prteigrs : about to open file t80o_DS12_EIG
Fermi (or HOMO) energy (hartree) = -0.03794 Average Vxc (hartree)= -0.27363
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 2, wtk= 0.01852, kpt= -0.0417 -0.0417 0.1250 (reduced coord)
-0.15407 0.31493
occupation numbers for kpt# 1
2.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 12, }
comment : Components of total free energy in Hartree
kinetic : 7.95044740946769E-02
hartree : 5.52248723286073E-04
xc : -6.63144379739042E+00
Ewald energy : -2.24420756796046E-01
psp_core : 3.99374530615616E-02
local_psp : 1.43478030988092E-02
non_local_psp : 5.79323171027195E-02
internal : -6.66359025810541E+00
'-kT*entropy' : -1.83884636372211E-05
total_energy : -6.66360864656905E+00
total_energy_eV : -1.81326012774605E+02
band_energy : -9.00304921086260E-02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.44649126E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.44649126E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.44649126E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.1978E-01 GPa]
- sigma(1 1)= 7.19782459E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.19782459E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.19782459E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 13 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 13, }
dimensions: {natom: 1, nkpt: 20, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 110, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-04, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 12.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -4.0540295 4.0540295 4.0540295 G(1)= 0.0000000 0.1233341 0.1233341
R(2)= 4.0540295 -4.0540295 4.0540295 G(2)= 0.1233341 0.0000000 0.1233341
R(3)= 4.0540295 4.0540295 -4.0540295 G(3)= 0.1233341 0.1233341 0.0000000
Unit cell volume ucvol= 2.6651441E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 4.000 => boxcut(ratio)= 2.22582
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= 4.954273 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t80o_DS12_WFK
_setup2: Arith. and geom. avg. npw (full set) are 101.796 101.751
================================================================================
--- !BeginCycle
iteration_state: {dtset: 13, }
solver: {iscf: 7, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -6.6637005765962 -6.664E+00 4.358E-19 1.924E-13
ETOT 2 -6.6637005765960 1.217E-13 1.646E-21 1.599E-14
ETOT 3 -6.6637005765961 -3.819E-14 3.434E-20 3.695E-17
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.44629618E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.44629618E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.44629618E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
maximum energy difference= 3.819E-14 exceeds toldfe= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 13, }
comment : Summary of ground state results
lattice_vectors:
- [ -4.0540295, 4.0540295, 4.0540295, ]
- [ 4.0540295, -4.0540295, 4.0540295, ]
- [ 4.0540295, 4.0540295, -4.0540295, ]
lattice_lengths: [ 7.02179, 7.02179, 7.02179, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 2.6651441E+02
convergence: {deltae: -3.819E-14, res2: 3.695E-17, residm: 3.434E-20, diffor: null, }
etotal : -6.66370058E+00
entropy : 0.00000000E+00
fermie : -3.95790961E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.44629618E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.44629618E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.44629618E-05, ]
pressure_GPa: -7.1973E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.06988502
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 10.065E-21; max= 34.338E-21
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 8.108058945759 8.108058945759 8.108058945759 bohr
= 4.290600000000 4.290600000000 4.290600000000 angstroms
prteigrs : about to open file t80o_DS13_EIG
Fermi (or HOMO) energy (hartree) = -0.03958 Average Vxc (hartree)= -0.27363
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 2, wtk= 0.01852, kpt= -0.0417 -0.0417 0.1250 (reduced coord)
-0.15407 0.31493
occupation numbers for kpt# 1
2.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 13, }
comment : Components of total free energy in Hartree
kinetic : 7.95045861777200E-02
hartree : 5.52233472116536E-04
xc : -6.63144413705997E+00
Ewald energy : -2.24420756796046E-01
psp_core : 3.99374530615616E-02
local_psp : 1.43477429008754E-02
non_local_psp : 5.79327600190050E-02
internal : -6.66359011822474E+00
'-kT*entropy' : -1.10458371335939E-04
total_energy : -6.66370057659608E+00
total_energy_eV : -1.81328514317859E+02
band_energy : -9.00303027471598E-02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.44629618E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.44629618E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.44629618E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.1973E-01 GPa]
- sigma(1 1)= 7.19725065E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.19725065E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.19725065E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 21 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 21, }
dimensions: {natom: 1, nkpt: 20, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 110, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 13.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -4.0540295 4.0540295 4.0540295 G(1)= 0.0000000 0.1233341 0.1233341
R(2)= 4.0540295 -4.0540295 4.0540295 G(2)= 0.1233341 0.0000000 0.1233341
R(3)= 4.0540295 4.0540295 -4.0540295 G(3)= 0.1233341 0.1233341 0.0000000
Unit cell volume ucvol= 2.6651441E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 4.000 => boxcut(ratio)= 2.22582
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= 4.954273 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t80o_DS13_WFK
_setup2: Arith. and geom. avg. npw (full set) are 101.796 101.751
================================================================================
--- !BeginCycle
iteration_state: {dtset: 21, }
solver: {iscf: 7, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -6.6636158103138 -6.664E+00 2.466E-20 6.951E-14
ETOT 2 -6.6636158103138 6.839E-14 5.487E-22 5.769E-15
ETOT 3 -6.6636158103137 3.730E-14 1.275E-20 1.342E-17
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.44641392E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.44641392E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.44641392E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
maximum energy difference= 3.730E-14 exceeds toldfe= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 21, }
comment : Summary of ground state results
lattice_vectors:
- [ -4.0540295, 4.0540295, 4.0540295, ]
- [ 4.0540295, -4.0540295, 4.0540295, ]
- [ 4.0540295, 4.0540295, -4.0540295, ]
lattice_lengths: [ 7.02179, 7.02179, 7.02179, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 2.6651441E+02
convergence: {deltae: 3.730E-14, res2: 1.342E-17, residm: 1.275E-20, diffor: null, }
etotal : -6.66361581E+00
entropy : 0.00000000E+00
fermie : -3.80785093E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.44641392E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.44641392E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.44641392E-05, ]
pressure_GPa: -7.1976E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.06988462
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 36.362E-22; max= 12.754E-21
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 8.108058945759 8.108058945759 8.108058945759 bohr
= 4.290600000000 4.290600000000 4.290600000000 angstroms
prteigrs : about to open file t80o_DS21_EIG
Fermi (or HOMO) energy (hartree) = -0.03808 Average Vxc (hartree)= -0.27363
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 2, wtk= 0.01852, kpt= -0.0417 -0.0417 0.1250 (reduced coord)
-0.15407 0.31493
occupation numbers for kpt# 1
2.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 21, }
comment : Components of total free energy in Hartree
kinetic : 7.95045181167576E-02
hartree : 5.52242667650534E-04
xc : -6.63144393226844E+00
Ewald energy : -2.24420756796046E-01
psp_core : 3.99374530615616E-02
local_psp : 1.43477791933014E-02
non_local_psp : 5.79324930036778E-02
internal : -6.66359020302154E+00
'-kT*entropy' : -2.56072922056889E-05
total_energy : -6.66361581031374E+00
total_energy_eV : -1.81326207710012E+02
band_energy : -9.00304173447435E-02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.44641392E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.44641392E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.44641392E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.1976E-01 GPa]
- sigma(1 1)= 7.19759703E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.19759703E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.19759703E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 22 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 22, }
dimensions: {natom: 1, nkpt: 20, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 110, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 21.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -4.0540295 4.0540295 4.0540295 G(1)= 0.0000000 0.1233341 0.1233341
R(2)= 4.0540295 -4.0540295 4.0540295 G(2)= 0.1233341 0.0000000 0.1233341
R(3)= 4.0540295 4.0540295 -4.0540295 G(3)= 0.1233341 0.1233341 0.0000000
Unit cell volume ucvol= 2.6651441E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 4.000 => boxcut(ratio)= 2.22582
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= 4.954273 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t80o_DS21_WFK
_setup2: Arith. and geom. avg. npw (full set) are 101.796 101.751
================================================================================
--- !BeginCycle
iteration_state: {dtset: 22, }
solver: {iscf: 7, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -6.6636209689275 -6.664E+00 2.296E-21 2.715E-15
ETOT 2 -6.6636209689276 -3.553E-14 9.987E-23 2.252E-16
ETOT 3 -6.6636209689276 -6.484E-14 4.815E-22 5.262E-19
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.44639065E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.44639065E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.44639065E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
maximum energy difference= 6.484E-14 exceeds toldfe= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 22, }
comment : Summary of ground state results
lattice_vectors:
- [ -4.0540295, 4.0540295, 4.0540295, ]
- [ 4.0540295, -4.0540295, 4.0540295, ]
- [ 4.0540295, 4.0540295, -4.0540295, ]
lattice_lengths: [ 7.02179, 7.02179, 7.02179, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 2.6651441E+02
convergence: {deltae: -6.484E-14, res2: 5.262E-19, residm: 4.815E-22, diffor: null, }
etotal : -6.66362097E+00
entropy : 0.00000000E+00
fermie : -3.81668639E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.44639065E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.44639065E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.44639065E-05, ]
pressure_GPa: -7.1975E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.06988470
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 14.486E-23; max= 48.147E-23
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 8.108058945759 8.108058945759 8.108058945759 bohr
= 4.290600000000 4.290600000000 4.290600000000 angstroms
prteigrs : about to open file t80o_DS22_EIG
Fermi (or HOMO) energy (hartree) = -0.03817 Average Vxc (hartree)= -0.27363
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 2, wtk= 0.01852, kpt= -0.0417 -0.0417 0.1250 (reduced coord)
-0.15407 0.31493
occupation numbers for kpt# 1
2.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 22, }
comment : Components of total free energy in Hartree
kinetic : 7.95045313692734E-02
hartree : 5.52240846005551E-04
xc : -6.63144397283441E+00
Ewald energy : -2.24420756796046E-01
psp_core : 3.99374530615616E-02
local_psp : 1.43477720027400E-02
non_local_psp : 5.79325458960703E-02
internal : -6.66359018645481E+00
'-kT*entropy' : -3.07824728382315E-05
total_energy : -6.66362096892764E+00
total_energy_eV : -1.81326348083035E+02
band_energy : -9.00303948790787E-02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.44639065E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.44639065E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.44639065E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.1975E-01 GPa]
- sigma(1 1)= 7.19752858E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.19752858E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.19752858E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 23 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 23, }
dimensions: {natom: 1, nkpt: 20, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 110, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 22.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -4.0540295 4.0540295 4.0540295 G(1)= 0.0000000 0.1233341 0.1233341
R(2)= 4.0540295 -4.0540295 4.0540295 G(2)= 0.1233341 0.0000000 0.1233341
R(3)= 4.0540295 4.0540295 -4.0540295 G(3)= 0.1233341 0.1233341 0.0000000
Unit cell volume ucvol= 2.6651441E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 4.000 => boxcut(ratio)= 2.22582
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= 4.954273 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t80o_DS22_WFK
_setup2: Arith. and geom. avg. npw (full set) are 101.796 101.751
================================================================================
--- !BeginCycle
iteration_state: {dtset: 23, }
solver: {iscf: 7, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -6.6637020591992 -6.664E+00 1.607E-20 4.555E-14
ETOT 2 -6.6637020591992 1.155E-14 2.285E-21 3.782E-15
ETOT 3 -6.6637020591993 -4.974E-14 8.395E-21 8.779E-18
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.44629544E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.44629544E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.44629544E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
maximum energy difference= 4.974E-14 exceeds toldfe= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 23, }
comment : Summary of ground state results
lattice_vectors:
- [ -4.0540295, 4.0540295, 4.0540295, ]
- [ 4.0540295, -4.0540295, 4.0540295, ]
- [ 4.0540295, 4.0540295, -4.0540295, ]
lattice_lengths: [ 7.02179, 7.02179, 7.02179, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 2.6651441E+02
convergence: {deltae: -4.974E-14, res2: 8.779E-18, residm: 8.395E-21, diffor: null, }
etotal : -6.66370206E+00
entropy : 0.00000000E+00
fermie : -3.96058810E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.44629544E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.44629544E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.44629544E-05, ]
pressure_GPa: -7.1972E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.06988502
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.037E-22; max= 83.946E-22
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 8.108058945759 8.108058945759 8.108058945759 bohr
= 4.290600000000 4.290600000000 4.290600000000 angstroms
prteigrs : about to open file t80o_DS23_EIG
Fermi (or HOMO) energy (hartree) = -0.03961 Average Vxc (hartree)= -0.27363
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 2, wtk= 0.01852, kpt= -0.0417 -0.0417 0.1250 (reduced coord)
-0.15407 0.31493
occupation numbers for kpt# 1
2.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 23, }
comment : Components of total free energy in Hartree
kinetic : 7.95045864693928E-02
hartree : 5.52233410945890E-04
xc : -6.63144413842365E+00
Ewald energy : -2.24420756796046E-01
psp_core : 3.99374530615616E-02
local_psp : 1.43477426584216E-02
non_local_psp : 5.79327618019677E-02
internal : -6.66359011781741E+00
'-kT*entropy' : -1.11941381852220E-04
total_energy : -6.66370205919926E+00
total_energy_eV : -1.81328554661543E+02
band_energy : -9.00303021363135E-02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.44629544E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.44629544E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.44629544E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.1972E-01 GPa]
- sigma(1 1)= 7.19724846E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.19724846E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.19724846E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 31 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 31, }
dimensions: {natom: 1, nkpt: 20, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 110, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 23.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -4.0540295 4.0540295 4.0540295 G(1)= 0.0000000 0.1233341 0.1233341
R(2)= 4.0540295 -4.0540295 4.0540295 G(2)= 0.1233341 0.0000000 0.1233341
R(3)= 4.0540295 4.0540295 -4.0540295 G(3)= 0.1233341 0.1233341 0.0000000
Unit cell volume ucvol= 2.6651441E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 4.000 => boxcut(ratio)= 2.22582
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= 4.954273 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t80o_DS23_WFK
_setup2: Arith. and geom. avg. npw (full set) are 101.796 101.751
================================================================================
--- !BeginCycle
iteration_state: {dtset: 31, }
solver: {iscf: 7, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -6.6637171208574 -6.664E+00 5.773E-21 2.848E-15
ETOT 2 -6.6637171208574 -4.530E-14 4.072E-22 2.454E-16
ETOT 3 -6.6637171208574 6.040E-14 8.001E-22 1.131E-17
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.44696285E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.44696285E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.44696285E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
maximum energy difference= 6.040E-14 exceeds toldfe= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 31, }
comment : Summary of ground state results
lattice_vectors:
- [ -4.0540295, 4.0540295, 4.0540295, ]
- [ 4.0540295, -4.0540295, 4.0540295, ]
- [ 4.0540295, 4.0540295, -4.0540295, ]
lattice_lengths: [ 7.02179, 7.02179, 7.02179, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 2.6651441E+02
convergence: {deltae: 6.040E-14, res2: 1.131E-17, residm: 8.001E-22, diffor: null, }
etotal : -6.66371712E+00
entropy : 0.00000000E+00
fermie : -3.99625855E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.44696285E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.44696285E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.44696285E-05, ]
pressure_GPa: -7.1992E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.06988528
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 23.348E-23; max= 80.015E-23
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 8.108058945759 8.108058945759 8.108058945759 bohr
= 4.290600000000 4.290600000000 4.290600000000 angstroms
prteigrs : about to open file t80o_DS31_EIG
Fermi (or HOMO) energy (hartree) = -0.03996 Average Vxc (hartree)= -0.27363
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 2, wtk= 0.01852, kpt= -0.0417 -0.0417 0.1250 (reduced coord)
-0.15407 0.31493
occupation numbers for kpt# 1
2.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 31, }
comment : Components of total free energy in Hartree
kinetic : 7.95014788568100E-02
hartree : 5.52225644887852E-04
xc : -6.63144429339736E+00
Ewald energy : -2.24420756796046E-01
psp_core : 3.99374530615616E-02
local_psp : 1.43476952467408E-02
non_local_psp : 5.79330065063352E-02
internal : -6.66359319087707E+00
'-kT*entropy' : -1.23929980298155E-04
total_energy : -6.66371712085736E+00
total_energy_eV : -1.81328964510104E+02
band_energy : -9.00333546665055E-02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.44696285E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.44696285E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.44696285E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.1992E-01 GPa]
- sigma(1 1)= 7.19921204E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.19921204E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.19921204E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 32 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 32, }
dimensions: {natom: 1, nkpt: 20, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 110, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 31.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -4.0540295 4.0540295 4.0540295 G(1)= 0.0000000 0.1233341 0.1233341
R(2)= 4.0540295 -4.0540295 4.0540295 G(2)= 0.1233341 0.0000000 0.1233341
R(3)= 4.0540295 4.0540295 -4.0540295 G(3)= 0.1233341 0.1233341 0.0000000
Unit cell volume ucvol= 2.6651441E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 4.000 => boxcut(ratio)= 2.22582
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= 4.954273 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t80o_DS31_WFK
_setup2: Arith. and geom. avg. npw (full set) are 101.796 101.751
================================================================================
--- !BeginCycle
iteration_state: {dtset: 32, }
solver: {iscf: 7, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -6.6637182273602 -6.664E+00 2.033E-20 9.145E-18
ETOT 2 -6.6637182273603 -1.190E-13 5.666E-21 7.784E-19
ETOT 3 -6.6637182273603 9.770E-15 4.994E-22 3.133E-20
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.44699934E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.44699934E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.44699934E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
maximum energy difference= 9.770E-15 exceeds toldfe= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 32, }
comment : Summary of ground state results
lattice_vectors:
- [ -4.0540295, 4.0540295, 4.0540295, ]
- [ 4.0540295, -4.0540295, 4.0540295, ]
- [ 4.0540295, 4.0540295, -4.0540295, ]
lattice_lengths: [ 7.02179, 7.02179, 7.02179, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 2.6651441E+02
convergence: {deltae: 9.770E-15, res2: 3.133E-20, residm: 4.994E-22, diffor: null, }
etotal : -6.66371823E+00
entropy : 0.00000000E+00
fermie : -3.99822646E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.44699934E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.44699934E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.44699934E-05, ]
pressure_GPa: -7.1993E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
cartesian_forces: # hartree/bohr
- [ 0.00000000E+00, 0.00000000E+00, 0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.06988530
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 14.982E-24; max= 49.944E-23
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 8.5880E-31; max dE/dt= 1.0518E-30; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 8.108058945759 8.108058945759 8.108058945759 bohr
= 4.290600000000 4.290600000000 4.290600000000 angstroms
prteigrs : about to open file t80o_DS32_EIG
Fermi (or HOMO) energy (hartree) = -0.03998 Average Vxc (hartree)= -0.27363
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 2, wtk= 0.01852, kpt= -0.0417 -0.0417 0.1250 (reduced coord)
-0.15407 0.31493
occupation numbers for kpt# 1
2.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 32, }
comment : Components of total free energy in Hartree
kinetic : 7.95013094268233E-02
hartree : 5.52225231212908E-04
xc : -6.63144430163090E+00
Ewald energy : -2.24420756796046E-01
psp_core : 3.99374530615616E-02
local_psp : 1.43476927016055E-02
non_local_psp : 5.79330195766037E-02
internal : -6.66359335842914E+00
'-kT*entropy' : -1.24868931175518E-04
total_energy : -6.66371822736031E+00
total_energy_eV : -1.81328994619580E+02
band_energy : -9.00335211174644E-02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.44699934E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.44699934E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.44699934E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.1993E-01 GPa]
- sigma(1 1)= 7.19931939E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.19931939E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.19931939E-01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 33 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 33, }
dimensions: {natom: 1, nkpt: 20, mband: 2, nsppol: 1, nspinor: 1, nspden: 1, mpw: 110, }
cutoff_energies: {ecut: 4.0, pawecutdg: -1.0, }
electrons: {nelect: 1.00000000E+00, charge: 0.00000000E+00, occopt: 4.00000000E+00, tsmear: 5.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 32.
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= -4.0540295 4.0540295 4.0540295 G(1)= 0.0000000 0.1233341 0.1233341
R(2)= 4.0540295 -4.0540295 4.0540295 G(2)= 0.1233341 0.0000000 0.1233341
R(3)= 4.0540295 4.0540295 -4.0540295 G(3)= 0.1233341 0.1233341 0.0000000
Unit cell volume ucvol= 2.6651441E+02 bohr^3
Angles (23,13,12)= 1.09471221E+02 1.09471221E+02 1.09471221E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 15 15
ecut(hartree)= 4.000 => boxcut(ratio)= 2.22582
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= 4.954273 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t80o_DS32_WFK
_setup2: Arith. and geom. avg. npw (full set) are 101.796 101.751
================================================================================
--- !BeginCycle
iteration_state: {dtset: 33, }
solver: {iscf: 7, nstep: 3, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-15, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -6.6637538784401 -6.664E+00 1.187E-20 3.333E-14
ETOT 2 -6.6637538784401 6.928E-14 7.213E-21 2.996E-15
ETOT 3 -6.6637538784401 -5.862E-14 1.167E-19 1.164E-16
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.44922625E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.44922625E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.44922625E-05 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 3 was not enough SCF cycles to converge;
maximum energy difference= 5.862E-14 exceeds toldfe= 1.000E-15
--- !ResultsGS
iteration_state: {dtset: 33, }
comment : Summary of ground state results
lattice_vectors:
- [ -4.0540295, 4.0540295, 4.0540295, ]
- [ 4.0540295, -4.0540295, 4.0540295, ]
- [ 4.0540295, 4.0540295, -4.0540295, ]
lattice_lengths: [ 7.02179, 7.02179, 7.02179, ]
lattice_angles: [109.471, 109.471, 109.471, ] # degrees, (23, 13, 12)
lattice_volume: 2.6651441E+02
convergence: {deltae: -5.862E-14, res2: 1.164E-16, residm: 1.167E-19, diffor: null, }
etotal : -6.66375388E+00
entropy : 0.00000000E+00
fermie : -4.06378209E-02
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.44922625E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.44922625E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.44922625E-05, ]
pressure_GPa: -7.2059E-01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Na]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.06988610
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 68.012E-22; max= 11.673E-20
reduced coordinates (array xred) for 1 atoms
0.000000000000 0.000000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 8.108058945759 8.108058945759 8.108058945759 bohr
= 4.290600000000 4.290600000000 4.290600000000 angstroms
prteigrs : about to open file t80o_DS33_EIG
Fermi (or HOMO) energy (hartree) = -0.04064 Average Vxc (hartree)= -0.27363
Eigenvalues (hartree) for nkpt= 20 k points:
kpt# 1, nband= 2, wtk= 0.01852, kpt= -0.0417 -0.0417 0.1250 (reduced coord)
-0.15407 0.31493
occupation numbers for kpt# 1
2.00000 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 33, }
comment : Components of total free energy in Hartree
kinetic : 7.94910040368435E-02
hartree : 5.52200838982991E-04
xc : -6.63144478556443E+00
Ewald energy : -2.24420756796046E-01
psp_core : 3.99374530615616E-02
local_psp : 1.43475413433594E-02
non_local_psp : 5.79337928413900E-02
internal : -6.66360355023833E+00
'-kT*entropy' : -1.50328201796046E-04
total_energy : -6.66375387844013E+00
total_energy_eV : -1.81329964734798E+02
band_energy : -9.00436491495653E-02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.44922625E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.44922625E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.44922625E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -7.2059E-01 GPa]
- sigma(1 1)= 7.20587119E-01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 7.20587119E-01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 7.20587119E-01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 8.1080589458E+00 8.1080589458E+00 8.1080589458E+00 Bohr
amu 2.29897680E+01
ecut 4.00000000E+00 Hartree
etotal11 -6.6635948048E+00
etotal12 -6.6636086466E+00
etotal13 -6.6637005766E+00
etotal21 -6.6636158103E+00
etotal22 -6.6636209689E+00
etotal23 -6.6637020592E+00
etotal31 -6.6637171209E+00
etotal32 -6.6637182274E+00
etotal33 -6.6637538784E+00
fcart11 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart12 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart13 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart21 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart22 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart23 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart31 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart32 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart33 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getwfk -1
jdtset 11 12 13 21 22 23 31 32 33
kpt -4.16666667E-02 -4.16666667E-02 1.25000000E-01
-4.16666667E-02 -4.16666667E-02 2.91666667E-01
-4.16666667E-02 -4.16666667E-02 4.58333333E-01
-1.25000000E-01 -1.25000000E-01 4.16666667E-02
-1.25000000E-01 -1.25000000E-01 3.75000000E-01
-4.16666667E-02 -2.08333333E-01 4.58333333E-01
-1.25000000E-01 -1.25000000E-01 -4.58333333E-01
-4.16666667E-02 -2.08333333E-01 -3.75000000E-01
-1.25000000E-01 -2.91666667E-01 4.16666667E-02
-2.08333333E-01 -2.08333333E-01 1.25000000E-01
-2.08333333E-01 -2.08333333E-01 -3.75000000E-01
-1.25000000E-01 -2.91666667E-01 -2.91666667E-01
-1.25000000E-01 -4.58333333E-01 4.16666667E-02
-2.91666667E-01 -2.91666667E-01 4.16666667E-02
-2.08333333E-01 -3.75000000E-01 1.25000000E-01
-2.91666667E-01 -2.91666667E-01 2.08333333E-01
-3.75000000E-01 -3.75000000E-01 1.25000000E-01
-2.91666667E-01 -4.58333333E-01 2.08333333E-01
-3.75000000E-01 -3.75000000E-01 2.91666667E-01
-4.58333333E-01 -4.58333333E-01 3.75000000E-01
kptrlatt 6 0 6 0 6 6 -6 -6 0
kptrlen 4.86483537E+01
P mkmem 20
natom 1
nband 2
ndtset 9
ngfft 15 15 15
nkpt 20
nstep11 7
nstep12 3
nstep13 3
nstep21 3
nstep22 3
nstep23 3
nstep31 3
nstep32 3
nstep33 3
nsym 48
ntypat 1
occ11 2.000000 0.000000
2.000000 0.000000
2.000000 0.000000
2.000000 0.000000
2.000000 0.000000
2.000000 0.000000
0.437955 0.000000
0.000000 0.000000
2.000000 0.000000
2.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.114356 0.000000
2.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
occ12 2.000000 0.000000
2.000000 0.000000
2.000000 0.000000
2.000000 0.000000
2.000000 0.000000
2.000000 0.000000
0.272885 0.000000
0.000000 0.000000
2.000000 0.000000
2.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.196891 0.000000
2.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
occ13 2.000000 0.000000
2.000000 0.000000
1.999999 0.000000
2.000000 0.000000
2.000000 0.000000
2.000000 0.000000
0.230442 0.000000
0.000000 0.000000
2.000000 0.000000
2.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.218113 0.000000
1.999999 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
occ21 2.000000 0.000000
2.000000 0.000000
2.000000 0.000000
2.000000 0.000000
2.000000 0.000000
2.000000 0.000000
0.256034 0.000000
0.000000 0.000000
2.000000 0.000000
2.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.205316 0.000000
2.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
occ22 2.000000 0.000000
2.000000 0.000000
2.000000 0.000000
2.000000 0.000000
2.000000 0.000000
2.000000 0.000000
0.250966 0.000000
0.000000 0.000000
2.000000 0.000000
2.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.207850 0.000000
2.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
occ23 2.000000 0.000000
2.000000 0.000000
1.999999 0.000000
2.000000 0.000000
2.000000 0.000000
2.000000 0.000000
0.230273 0.000000
0.000000 0.000000
2.000000 0.000000
2.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.218198 0.000000
1.999999 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
occ31 2.000000 0.000000
2.000000 0.000000
2.001605 0.000000
2.000000 0.000000
2.000000 0.000000
2.000000 0.000000
0.227758 0.000000
0.000000 0.000000
2.000000 0.000000
2.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000003 0.000000
0.217742 0.000000
2.001816 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
occ32 2.000000 0.000000
2.000000 0.000000
2.001694 0.000000
2.000000 0.000000
2.000000 0.000000
2.000000 0.000000
0.227645 0.000000
0.000000 0.000000
2.000000 0.000000
2.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000003 0.000000
0.217706 0.000000
2.001914 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
occ33 2.000000 0.000000
2.000000 0.000000
2.007150 0.000000
2.000000 0.000000
2.000000 0.000000
2.000000 0.000000
0.222472 0.000000
0.000000 0.000000
2.000000 0.000000
2.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000013 0.000000
0.214618 0.000000
2.007794 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
0.000000 0.000000
occopt 4
rprim -5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 -5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 -5.0000000000E-01
shiftk 5.00000000E-01 5.00000000E-01 -5.00000000E-01
spgroup 229
strten11 2.4472492230E-05 2.4472492230E-05 2.4472492230E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten12 2.4464912645E-05 2.4464912645E-05 2.4464912645E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten13 2.4462961849E-05 2.4462961849E-05 2.4462961849E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten21 2.4464139163E-05 2.4464139163E-05 2.4464139163E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten22 2.4463906505E-05 2.4463906505E-05 2.4463906505E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten23 2.4462954396E-05 2.4462954396E-05 2.4462954396E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten31 2.4469628491E-05 2.4469628491E-05 2.4469628491E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten32 2.4469993359E-05 2.4469993359E-05 2.4469993359E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten33 2.4492262476E-05 2.4492262476E-05 2.4492262476E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 -1 -1 0 0 1 0 1 0 1 1 1 0 0 -1 0 -1 0
0 1 0 1 0 0 -1 -1 -1 0 -1 0 -1 0 0 1 1 1
0 0 1 -1 -1 -1 1 0 0 0 0 -1 1 1 1 -1 0 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
-1 -1 -1 0 0 1 1 0 0 1 1 1 0 0 -1 -1 0 0
1 0 0 0 1 0 -1 -1 -1 -1 0 0 0 -1 0 1 1 1
0 0 1 -1 -1 -1 0 1 0 0 0 -1 1 1 1 0 -1 0
-1 -1 -1 1 0 0 0 0 1 1 1 1 -1 0 0 0 0 -1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 0 -1 -1 -1 0 1 0 -1 0 0 1 1 1 0 -1 0
0 0 1 0 1 0 -1 -1 -1 0 0 -1 0 -1 0 1 1 1
1 0 0 -1 -1 -1 0 0 1 -1 0 0 1 1 1 0 0 -1
0 1 0 0 0 1 -1 -1 -1 0 -1 0 0 0 -1 1 1 1
-1 -1 -1 1 0 0 0 1 0 1 1 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 1 0 -1 -1 -1 0 0 1 0 -1 0 1 1 1 0 0 -1
1 0 0 0 0 1 -1 -1 -1 -1 0 0 0 0 -1 1 1 1
-1 -1 -1 0 1 0 1 0 0 1 1 1 0 -1 0 -1 0 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 -1 -1 0 1 0 0 0 1 1 1 1 0 -1 0 0 0 -1
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 0 -1 -1 -1 1 0 0 0 -1 0 1 1 1 -1 0 0
0 0 1 1 0 0 -1 -1 -1 0 0 -1 -1 0 0 1 1 1
toldfe11 1.00000000E-13 Hartree
toldfe12 1.00000000E-15 Hartree
toldfe13 1.00000000E-15 Hartree
toldfe21 1.00000000E-15 Hartree
toldfe22 1.00000000E-15 Hartree
toldfe23 1.00000000E-15 Hartree
toldfe31 1.00000000E-15 Hartree
toldfe32 1.00000000E-15 Hartree
toldfe33 1.00000000E-15 Hartree
tphysel11 3.16681542E-05 Hartree
tphysel12 1.58340771E-04 Hartree
tphysel13 9.50044626E-04 Hartree
tphysel21 3.16681542E-05 Hartree
tphysel22 1.58340771E-04 Hartree
tphysel23 9.50044626E-04 Hartree
tphysel31 3.16681542E-05 Hartree
tphysel32 1.58340771E-04 Hartree
tphysel33 9.50044626E-04 Hartree
tsmear11 1.00000000E-04 Hartree
tsmear12 1.00000000E-04 Hartree
tsmear13 1.00000000E-04 Hartree
tsmear21 1.00000000E-03 Hartree
tsmear22 1.00000000E-03 Hartree
tsmear23 1.00000000E-03 Hartree
tsmear31 5.00000000E-03 Hartree
tsmear32 5.00000000E-03 Hartree
tsmear33 5.00000000E-03 Hartree
typat 1
wtk 0.01852 0.05556 0.05556 0.05556 0.01852 0.05556
0.05556 0.05556 0.11111 0.05556 0.01852 0.01852
0.05556 0.05556 0.11111 0.05556 0.01852 0.05556
0.05556 0.01852
znucl 11.00000
================================================================================
- 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] 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
-
- [2] 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
-
- [3] 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:
-
- [4] 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= 5.5 wall= 5.6
================================================================================
Calculation completed.
.Delivered 48 WARNINGs and 28 COMMENTs to log file.
+Overall time at end (sec) : cpu= 5.5 wall= 5.6
Reference in New Issue View Git Blame Copy Permalink