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.Version 10.1.6.7 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 27 Sep 2024.
- ( at 11h13 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_cprj-in-memory-forces/tests/TestBot_MPI4/mpiio_t26_MPI4/t26.abi
- output file -> t26_MPI4.abo
- root for input files -> t26_MPI4i
- root for output files -> t26_MPI4o
DATASET 1 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 5
mpw = 122 nfft = 6912 nkpt = 10
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 23328
================================================================================
P This job should need less than 8.694 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.449 Mbytes ; DEN or POT disk file : 0.180 Mbytes.
================================================================================
DATASET 2 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 10
mpw = 56 nfft = 3456 nkpt = 10
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 11664
================================================================================
P This job should need less than 5.450 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.412 Mbytes ; DEN or POT disk file : 0.091 Mbytes.
================================================================================
DATASET 3 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 10
mpw = 61 nfft = 13824 nkpt = 10
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 46656
================================================================================
P This job should need less than 11.205 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.114 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
================================================================================
DATASET 4 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 10
mpw = 61 nfft = 6912 nkpt = 10
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 23328
================================================================================
P This job should need less than 8.663 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.225 Mbytes ; DEN or POT disk file : 0.180 Mbytes.
================================================================================
DATASET 5 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 3
mpw = 244 nfft = 13824 nkpt = 10
Pmy_natom= 1
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 36 nfftf = 46656
================================================================================
P This job should need less than 9.877 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.449 Mbytes ; DEN or POT disk file : 0.358 Mbytes.
================================================================================
DATASET 6 : space group Fd -3 m (#227); Bravais cF (face-center cubic)
================================================================================
Values of the parameters that define the memory need for DATASET 6.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 8
lnmax = 4 mgfft = 24 mpssoang = 2 mqgrid = 3001
natom = 2 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 7 xclevel = 1
- mband = 12 mffmem = 1 mkmem = 10
mpw = 56 nfft = 3456 nkpt = 10
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 48 nfftf = 27648
================================================================================
P This job should need less than 9.683 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.412 Mbytes ; DEN or POT disk file : 0.213 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 --------
- iomode1 1
- iomode2 1
- iomode3 1
- iomode4 1
- iomode5 0
- iomode6 1
acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
amu 1.20110000E+01
densfor_pred1 6
densfor_pred2 6
densfor_pred3 6
densfor_pred4 6
densfor_pred5 2
densfor_pred6 6
diemac 1.20000000E+01
ecut 1.50000000E+01 Hartree
- fftalg1 401
- fftalg2 401
- fftalg3 512
- fftalg4 401
- fftalg5 512
- fftalg6 401
getden1 0
getden2 0
getden3 0
getden4 -1
getden5 0
getden6 -1
getwfk1 -1
getwfk2 -1
getwfk3 -1
getwfk4 0
getwfk5 -1
getwfk6 1
iatsph1 2
iatsph2 2
iatsph5 2
ixc 2
jdtset 1 2 3 4 5 6
kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 2.80000000E+01
P mkmem1 5
P mkmem2 10
P mkmem3 10
P mkmem4 10
P mkmem5 3
P mkmem6 10
natom 2
natsph1 1
natsph2 1
natsph5 1
nband 12
ndtset 6
ngfft 24 24 24
ngfftdg1 36 36 36
ngfftdg2 36 36 36
ngfftdg3 36 36 36
ngfftdg4 36 36 36
ngfftdg5 36 36 36
ngfftdg6 48 48 48
nkpt 10
nblock_lobpcg1 12
nblock_lobpcg2 12
nblock_lobpcg3 3
nblock_lobpcg4 6
nblock_lobpcg5 1
nblock_lobpcg6 12
- npband1 1
- npband2 1
- npband3 4
- npband4 2
- npband5 1
- npband6 1
- npfft1 2
- npfft2 4
- npfft3 1
- npfft4 2
- npfft5 1
- npfft6 4
- np_spkpt1 2
- np_spkpt2 1
- np_spkpt3 1
- np_spkpt4 1
- np_spkpt5 1
- np_spkpt6 1
nstep1 30
nstep2 30
nstep3 30
nstep4 5
nstep5 30
nstep6 30
nsym 48
ntypat 1
occ 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 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
paral_kgb1 1
paral_kgb2 1
paral_kgb3 1
paral_kgb4 1
paral_kgb5 0
paral_kgb6 1
pawecutdg 5.00000000E+01 Hartree
pawmixdg1 1
pawmixdg2 1
pawmixdg3 0
pawmixdg4 1
pawmixdg5 0
pawmixdg6 1
prtdos1 3
prtdos2 3
prtdos3 0
prtdos4 0
prtdos5 3
prtdos6 0
prtgeo 1
prtnabla 1
prtpot 1
prtvclmb 1
prtvha 1
prtvhxc 1
prtvpsp 1
prtvxc 1
prt1dm 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 227
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolwfr 1.00000000E-20
tolwfr_diago 1.00000000E-30
tsmear 1.00000000E-03 Hartree
typat 1 1
useylm 1
wfoptalg1 114
wfoptalg2 114
wfoptalg3 114
wfoptalg4 114
wfoptalg5 10
wfoptalg6 114
wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9.2606011503E-01 9.2606011503E-01 9.2606011503E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.7500000000E+00 1.7500000000E+00 1.7500000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
chkinp: Checking input parameters for consistency, jdtset= 6.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 10, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 122, }
cutoff_energies: {ecut: 15.0, pawecutdg: 50.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
...
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 15.000 => boxcut(ratio)= 2.78111
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= 29.004552 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 50.000 => boxcut(ratio)= 2.28491
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= 65.260241 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_cprj-in-memory-forces/tests/Pspdir/6c_lda.paw
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/baguetl_cprj-in-memory-forces/tests/Pspdir/6c_lda.paw
- Paw atomic data extracted from US-psp (D.Vanderbilt): carbon
- 6.00000 4.00000 20041014 znucl, zion, pspdat
7 2 1 0 467 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
Pseudopotential format is: paw2
basis_size (lnmax)= 4 (lmn_size= 8), orbitals= 0 0 1 1
Spheres core radius: rc_sph= 1.11201554
4 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size= 467 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 2: r(i)=AA*[exp(BB*(i-1))-1], size= 532 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 3: r(i)=AA*[exp(BB*(i-1))-1], size= 520 , AA= 0.41313E-03 BB= 0.16949E-01
- mesh 4: r(i)=AA*[exp(BB*(i-1))-1], size= 596 , AA= 0.41313E-03 BB= 0.16949E-01
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = sphere core radius
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 2
Radial grid used for (t)core density is grid 3
Radial grid used for Vloc is grid 4
Compensation charge density is taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
4.71224288E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 117.844 117.836
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 114, }
tolerances: {tolwfr: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -11.519761338582 -1.152E+01 3.899E-05 1.462E+01
ETOT 2 -11.502426253096 1.734E-02 8.653E-10 1.146E+00
ETOT 3 -11.500941423159 1.485E-03 5.921E-07 1.141E-02
ETOT 4 -11.500937181406 4.242E-06 1.693E-10 1.082E-04
ETOT 5 -11.500937196921 -1.552E-08 4.224E-11 3.030E-06
ETOT 6 -11.500937191572 5.349E-09 2.362E-12 1.241E-08
ETOT 7 -11.500937191592 -1.979E-11 6.243E-15 5.744E-11
ETOT 8 -11.500937191592 -9.948E-14 5.795E-18 7.344E-12
ETOT 9 -11.500937191592 4.086E-14 3.365E-18 1.894E-15
ETOT 10 -11.500937191592 1.066E-14 9.418E-22 3.897E-17
At SCF step 10 max residual= 9.42E-22 < tolwfr= 1.00E-20 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.65500669E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.65500669E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.65500669E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.5000000, 3.5000000, ]
- [ 3.5000000, 0.0000000, 3.5000000, ]
- [ 3.5000000, 3.5000000, 0.0000000, ]
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.5750000E+01
convergence: {deltae: 1.066E-14, res2: 3.897E-17, residm: 9.418E-22, diffor: null, }
etotal : -1.15009372E+01
entropy : 0.00000000E+00
fermie : 4.41402406E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.65500669E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.65500669E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.65500669E-03, ]
pressure_GPa: -4.8692E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
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, }
...
bonds_lgth_angles : about to open file t26_MPI4o_DS1_GEO
io1dm : about to open file t26_MPI4o_DS1_1DM
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.24692741
2 1.11202 1.24692741
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.221273335013795
Compensation charge over fine fft grid = 0.221277218227741
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.49064 0.59193 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.59193 0.71110 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615
0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221
Atom # 2
0.49064 0.59193 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.59193 0.71110 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615
0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221
Augmentation waves occupancies Rhoij:
Atom # 1
1.75324 -0.15447 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.15447 0.04912 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604 0.00000 0.00000
0.00000 0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604 0.00000
0.00000 0.00000 0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604
0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417 0.00000 0.00000
0.00000 0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417 0.00000
0.00000 0.00000 0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417
Atom # 2
1.75324 -0.15447 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.15447 0.04912 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604 0.00000 0.00000
0.00000 0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604 0.00000
0.00000 0.00000 0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604
0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417 0.00000 0.00000
0.00000 0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417 0.00000
0.00000 0.00000 0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.383E-24; max= 94.182E-23
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.92606011503250 0.92606011503250 0.92606011503250
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= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t26_MPI4o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.44140 Average Vxc (hartree)= -0.47891
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 12, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.33634 0.17083 0.24891 0.27384 0.54195 0.65217 0.66074 0.76125
1.03124 1.05328 1.24931 1.30895
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 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 : 6.63981818928263E+00
hartree : 1.01817061758869E+00
xc : -3.72307210477869E+00
Ewald energy : -1.23126812437528E+01
psp_core : 5.49532697036699E-01
local_psp : -5.41810473107116E+00
spherical_terms : 1.74539937696801E+00
internal : -1.15009371987266E+01
'-kT*entropy' : -7.55261880796144E-19
total_energy : -1.15009371987266E+01
total_energy_eV : -3.12956416864304E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 3.09151608295190E-01
Ewald energy : -1.23126812437528E+01
psp_core : 5.49532697036699E-01
xc_dc : -1.75265415524729E-01
spherical_terms : 1.28325162353402E-01
internal : -1.15009371915922E+01
'-kT*entropy' : -7.55261880796144E-19
total_energy_dc : -1.15009371915922E+01
total_energy_dc_eV : -3.12956416670167E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.65500669E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.65500669E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.65500669E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.8692E+01 GPa]
- sigma(1 1)= 4.86919696E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.86919696E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.86919696E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 10, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 56, }
cutoff_energies: {ecut: 15.0, pawecutdg: 50.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 15.000 => boxcut(ratio)= 2.78111
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= 29.004552 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 50.000 => boxcut(ratio)= 2.28491
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= 65.260241 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t26_MPI4o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 53.344 53.315
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 114, }
tolerances: {tolwfr: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -11.500937191592 -1.150E+01 2.006E-23 1.210E-18
At SCF step 1 max residual= 2.01E-23 < tolwfr= 1.00E-20 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.65500669E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.65500669E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.65500669E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.5000000, 3.5000000, ]
- [ 3.5000000, 0.0000000, 3.5000000, ]
- [ 3.5000000, 3.5000000, 0.0000000, ]
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.5750000E+01
convergence: {deltae: -1.150E+01, res2: 1.210E-18, residm: 2.006E-23, diffor: null, }
etotal : -1.15009372E+01
entropy : 0.00000000E+00
fermie : 4.41402406E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.65500669E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.65500669E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.65500669E-03, ]
pressure_GPa: -4.8692E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
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, }
...
bonds_lgth_angles : about to open file t26_MPI4o_DS2_GEO
io1dm : about to open file t26_MPI4o_DS2_1DM
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.24692741
2 1.11202 1.24692741
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.221273332733772
Compensation charge over fine fft grid = 0.221277218253249
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.49064 0.59193 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.59193 0.71110 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615
0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221
Atom # 2
0.49064 0.59193 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.59193 0.71110 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615
0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221
Augmentation waves occupancies Rhoij:
Atom # 1
1.75324 -0.15447 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.15447 0.04912 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604 0.00000 0.00000
0.00000 0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604 0.00000
0.00000 0.00000 0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604
0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417 0.00000 0.00000
0.00000 0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417 0.00000
0.00000 0.00000 0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417
Atom # 2
1.75324 -0.15447 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.15447 0.04912 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604 0.00000 0.00000
0.00000 0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604 0.00000
0.00000 0.00000 0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604
0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417 0.00000 0.00000
0.00000 0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417 0.00000
0.00000 0.00000 0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 11.254E-25; max= 20.056E-24
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.92606011503250 0.92606011503250 0.92606011503250
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= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t26_MPI4o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.44140 Average Vxc (hartree)= -0.47891
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 12, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.33634 0.17083 0.24891 0.27384 0.54195 0.65217 0.66074 0.76125
1.03124 1.05328 1.24931 1.30895
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 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 : 6.63981818948997E+00
hartree : 1.01817061699959E+00
xc : -3.72307210457294E+00
Ewald energy : -1.23126812437528E+01
psp_core : 5.49532697036699E-01
local_psp : -5.41810473010439E+00
spherical_terms : 1.74539938351905E+00
internal : -1.15009371913848E+01
'-kT*entropy' : -7.55261880796144E-19
total_energy : -1.15009371913848E+01
total_energy_eV : -3.12956416664523E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 2, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 3.09151607849507E-01
Ewald energy : -1.23126812437528E+01
psp_core : 5.49532697036699E-01
xc_dc : -1.75265415002096E-01
spherical_terms : 1.28325162276524E-01
internal : -1.15009371915922E+01
'-kT*entropy' : -7.55261880796144E-19
total_energy_dc : -1.15009371915922E+01
total_energy_dc_eV : -3.12956416670165E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.65500669E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.65500669E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.65500669E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.8692E+01 GPa]
- sigma(1 1)= 4.86919698E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.86919698E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.86919698E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 10, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 61, }
cutoff_energies: {ecut: 15.0, pawecutdg: 50.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 15.000 => boxcut(ratio)= 2.78111
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= 29.004552 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 50.000 => boxcut(ratio)= 2.28491
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= 65.260241 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t26_MPI4o_DS2_WFK
_setup2: Arith. and geom. avg. npw (full set) are 60.000 59.998
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 114, }
tolerances: {tolwfr: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -11.500937191592 -1.150E+01 2.320E-25 1.510E-19
At SCF step 1 max residual= 2.32E-25 < tolwfr= 1.00E-20 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.65500669E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.65500669E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.65500669E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.5000000, 3.5000000, ]
- [ 3.5000000, 0.0000000, 3.5000000, ]
- [ 3.5000000, 3.5000000, 0.0000000, ]
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.5750000E+01
convergence: {deltae: -1.150E+01, res2: 1.510E-19, residm: 2.320E-25, diffor: null, }
etotal : -1.15009372E+01
entropy : 0.00000000E+00
fermie : 4.41402406E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.65500669E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.65500669E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.65500669E-03, ]
pressure_GPa: -4.8692E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
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, }
...
bonds_lgth_angles : about to open file t26_MPI4o_DS3_GEO
io1dm : about to open file t26_MPI4o_DS3_1DM
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.24692741
2 1.11202 1.24692741
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.221273332759281
Compensation charge over fine fft grid = 0.221277218246119
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.49064 0.59193 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.59193 0.71110 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615
0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221
Atom # 2
0.49064 0.59193 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.59193 0.71110 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615
0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221
Augmentation waves occupancies Rhoij:
Atom # 1
1.75324 -0.15447 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.15447 0.04912 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604 0.00000 0.00000
0.00000 0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604 0.00000
0.00000 0.00000 0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604
0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417 0.00000 0.00000
0.00000 0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417 0.00000
0.00000 0.00000 0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417
Atom # 2
1.75324 -0.15447 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.15447 0.04912 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604 0.00000 0.00000
0.00000 0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604 0.00000
0.00000 0.00000 0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604
0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417 0.00000 0.00000
0.00000 0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417 0.00000
0.00000 0.00000 0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.497E-28; max= 23.199E-26
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.92606011503250 0.92606011503250 0.92606011503250
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= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t26_MPI4o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.44140 Average Vxc (hartree)= -0.47891
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 12, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.33634 0.17083 0.24891 0.27384 0.54195 0.65217 0.66074 0.76125
1.03124 1.05328 1.24931 1.30895
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 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 : 6.63981818941665E+00
hartree : 1.01817061713057E+00
xc : -3.72307210461962E+00
Ewald energy : -1.23126812437528E+01
psp_core : 5.49532697036699E-01
local_psp : -5.41810473045036E+00
spherical_terms : 1.74539938357338E+00
internal : -1.15009371916655E+01
'-kT*entropy' : -7.55261880796144E-19
total_energy : -1.15009371916655E+01
total_energy_eV : -3.12956416672160E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 3, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 3.09151607969529E-01
Ewald energy : -1.23126812437528E+01
psp_core : 5.49532697036699E-01
xc_dc : -1.75265415120169E-01
spherical_terms : 1.28325162274863E-01
internal : -1.15009371915919E+01
'-kT*entropy' : -7.55261880796144E-19
total_energy_dc : -1.15009371915919E+01
total_energy_dc_eV : -3.12956416670157E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.65500669E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.65500669E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.65500669E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.8692E+01 GPa]
- sigma(1 1)= 4.86919697E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.86919697E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.86919697E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 10, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 61, }
cutoff_energies: {ecut: 15.0, pawecutdg: 50.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 3.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 15.000 => boxcut(ratio)= 2.78111
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= 29.004552 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 50.000 => boxcut(ratio)= 2.28491
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= 65.260241 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 59.125 59.121
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 17, nstep: 5, nline: 4, wfoptalg: 114, }
tolerances: {tolwfr: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -11.500935970648 -1.150E+01 1.150E-05 8.206E-08
ETOT 2 -11.500937191569 -1.221E-06 2.764E-10 3.566E-08
ETOT 3 -11.500937191583 -1.419E-11 2.132E-12 1.292E-08
ETOT 4 -11.500937191589 -5.500E-12 3.929E-14 4.966E-09
ETOT 5 -11.500937191590 -1.650E-12 3.501E-16 2.756E-09
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.65501609E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.65501609E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.65501609E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 5 was not enough SCF cycles to converge;
maximum residual= 3.501E-16 exceeds tolwfr= 1.000E-20
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.5000000, 3.5000000, ]
- [ 3.5000000, 0.0000000, 3.5000000, ]
- [ 3.5000000, 3.5000000, 0.0000000, ]
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.5750000E+01
convergence: {deltae: -1.650E-12, res2: 2.756E-09, residm: 3.501E-16, diffor: null, }
etotal : -1.15009372E+01
entropy : 0.00000000E+00
fermie : 4.41402325E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.65501609E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.65501609E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.65501609E-03, ]
pressure_GPa: -4.8692E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
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, }
...
bonds_lgth_angles : about to open file t26_MPI4o_DS4_GEO
io1dm : about to open file t26_MPI4o_DS4_1DM
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.24692757
2 1.11202 1.24692757
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.221278739107758
Compensation charge over fine fft grid = 0.221277248288679
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.49064 0.59193 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.59193 0.71110 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615
0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221
Atom # 2
0.49064 0.59193 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.59193 0.71110 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615
0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221
Augmentation waves occupancies Rhoij:
Atom # 1
1.75324 -0.15447 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.15447 0.04912 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604 0.00000 0.00000
0.00000 0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604 0.00000
0.00000 0.00000 0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604
0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417 0.00000 0.00000
0.00000 0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417 0.00000
0.00000 0.00000 0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417
Atom # 2
1.75324 -0.15447 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.15447 0.04912 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604 0.00000 0.00000
0.00000 0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604 0.00000
0.00000 0.00000 0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604
0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417 0.00000 0.00000
0.00000 0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417 0.00000
0.00000 0.00000 0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.663E-19; max= 35.006E-17
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.92606011503250 0.92606011503250 0.92606011503250
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= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t26_MPI4o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.44140 Average Vxc (hartree)= -0.47891
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 12, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.33634 0.17083 0.24891 0.27384 0.54195 0.65217 0.66074 0.76125
1.03124 1.05328 1.24931 1.30895
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 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: 4, }
comment : Components of total free energy in Hartree
kinetic : 6.63981866215898E+00
hartree : 1.01816945612749E+00
xc : -3.72307159479552E+00
Ewald energy : -1.23126812437528E+01
psp_core : 5.49532697036699E-01
local_psp : -5.41810019184502E+00
spherical_terms : 1.74539672606876E+00
internal : -1.15009354890014E+01
'-kT*entropy' : -7.55261880796144E-19
total_energy : -1.15009354890014E+01
total_energy_eV : -3.12956370340314E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 4, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 3.09150607637380E-01
Ewald energy : -1.23126812437528E+01
psp_core : 5.49532697036699E-01
xc_dc : -1.75264282823377E-01
spherical_terms : 1.28325030311844E-01
internal : -1.15009371915903E+01
'-kT*entropy' : -7.55261880796144E-19
total_energy_dc : -1.15009371915903E+01
total_energy_dc_eV : -3.12956416670113E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.65501609E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.65501609E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.65501609E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.8692E+01 GPa]
- sigma(1 1)= 4.86922462E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.86922462E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.86922462E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 10, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 244, }
cutoff_energies: {ecut: 15.0, pawecutdg: 50.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 4.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 15.000 => boxcut(ratio)= 2.78111
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= 29.004552 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 36 36 36
ecut(hartree)= 50.000 => boxcut(ratio)= 2.28491
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= 65.260241 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t26_MPI4o_DS4_WFK
_setup2: Arith. and geom. avg. npw (full set) are 238.094 238.088
================================================================================
--- !BeginCycle
iteration_state: {dtset: 5, }
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 10, }
tolerances: {tolwfr: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -11.500937191592 -1.150E+01 1.635E-16 1.483E-11
ETOT 2 -11.500937191592 1.297E-13 5.930E-19 7.770E-13
ETOT 3 -11.500937191592 -1.954E-13 9.536E-17 3.790E-15
ETOT 4 -11.500937191592 1.332E-13 2.528E-19 3.698E-16
ETOT 5 -11.500937191592 2.753E-13 7.241E-21 6.851E-17
At SCF step 5 max residual= 7.24E-21 < tolwfr= 1.00E-20 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.65500669E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.65500669E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.65500669E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 5, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.5000000, 3.5000000, ]
- [ 3.5000000, 0.0000000, 3.5000000, ]
- [ 3.5000000, 3.5000000, 0.0000000, ]
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.5750000E+01
convergence: {deltae: 2.753E-13, res2: 6.851E-17, residm: 7.241E-21, diffor: null, }
etotal : -1.15009372E+01
entropy : 0.00000000E+00
fermie : 4.41402406E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.65500669E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.65500669E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.65500669E-03, ]
pressure_GPa: -4.8692E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
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, }
...
bonds_lgth_angles : about to open file t26_MPI4o_DS5_GEO
io1dm : about to open file t26_MPI4o_DS5_1DM
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.24692741
2 1.11202 1.24692741
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.221273333097826
Compensation charge over fine fft grid = 0.221277218262988
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.49064 0.59193 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.59193 0.71110 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615
0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221
Atom # 2
0.49064 0.59193 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.59193 0.71110 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08615
0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08615 0.00000 0.00000 -0.08221
Augmentation waves occupancies Rhoij:
Atom # 1
1.75324 -0.15447 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.15447 0.04912 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604 0.00000 0.00000
0.00000 0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604 0.00000
0.00000 0.00000 0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604
0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417 0.00000 0.00000
0.00000 0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417 0.00000
0.00000 0.00000 0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417
Atom # 2
1.75324 -0.15447 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.15447 0.04912 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604 0.00000 0.00000
0.00000 0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604 0.00000
0.00000 0.00000 0.00000 0.00000 1.83792 0.00000 0.00000 -0.40604
0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417 0.00000 0.00000
0.00000 0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417 0.00000
0.00000 0.00000 0.00000 0.00000 -0.40604 0.00000 0.00000 0.13417
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.647E-22; max= 72.406E-22
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.92606011503250 0.92606011503250 0.92606011503250
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= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t26_MPI4o_DS5_EIG
Fermi (or HOMO) energy (hartree) = 0.44140 Average Vxc (hartree)= -0.47891
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 12, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.33634 0.17083 0.24891 0.27384 0.54195 0.65217 0.66074 0.76125
1.03124 1.05328 1.24931 1.30895
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 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: 5, }
comment : Components of total free energy in Hartree
kinetic : 6.63981818959698E+00
hartree : 1.01817061701040E+00
xc : -3.72307210456626E+00
Ewald energy : -1.23126812437528E+01
psp_core : 5.49532697036699E-01
local_psp : -5.41810472911365E+00
spherical_terms : 1.74539938383692E+00
internal : -1.15009371899517E+01
'-kT*entropy' : -7.55261880796144E-19
total_energy : -1.15009371899517E+01
total_energy_eV : -3.12956416625526E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 5, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 3.09151607853939E-01
Ewald energy : -1.23126812437528E+01
psp_core : 5.49532697036699E-01
xc_dc : -1.75265414993530E-01
spherical_terms : 1.28325162263804E-01
internal : -1.15009371915919E+01
'-kT*entropy' : -7.55261880796144E-19
total_energy_dc : -1.15009371915919E+01
total_energy_dc_eV : -3.12956416670158E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.65500669E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.65500669E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.65500669E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.8692E+01 GPa]
- sigma(1 1)= 4.86919698E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.86919698E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.86919698E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 6 ==================================================================
- mpi_nproc: 4, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 6, }
dimensions: {natom: 2, nkpt: 10, mband: 12, nsppol: 1, nspinor: 1, nspden: 1, mpw: 56, }
cutoff_energies: {ecut: 15.0, pawecutdg: 50.0, }
electrons: {nelect: 8.00000000E+00, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 1.00000000E-03, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 1, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getden/=0, take file _DEN from output of DATASET 5.
Exchange-correlation functional for the present dataset will be:
LDA: Perdew-Zunger-Ceperley-Alder - ixc=2
Citation for XC functional:
J.P.Perdew and A.Zunger, PRB 23, 5048 (1981)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 0.0000000 3.5000000 3.5000000 G(1)= -0.1428571 0.1428571 0.1428571
R(2)= 3.5000000 0.0000000 3.5000000 G(2)= 0.1428571 -0.1428571 0.1428571
R(3)= 3.5000000 3.5000000 0.0000000 G(3)= 0.1428571 0.1428571 -0.1428571
Unit cell volume ucvol= 8.5750000E+01 bohr^3
Angles (23,13,12)= 6.00000000E+01 6.00000000E+01 6.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 24 24 24
ecut(hartree)= 15.000 => boxcut(ratio)= 2.78111
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= 29.004552 Hartrees makes boxcut=2
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 48 48 48
ecut(hartree)= 50.000 => boxcut(ratio)= 3.04655
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= 116.018207 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t26_MPI4o_DS1_WFK
_setup2: Arith. and geom. avg. npw (full set) are 53.344 53.315
================================================================================
--- !BeginCycle
iteration_state: {dtset: 6, }
solver: {iscf: 17, nstep: 30, nline: 4, wfoptalg: 114, }
tolerances: {tolwfr: 1.00E-20, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -11.500955236699 -1.150E+01 2.470E-10 3.023E-02
ETOT 2 -11.500938873332 1.636E-05 5.952E-13 2.422E-03
ETOT 3 -11.500935503050 3.370E-06 1.620E-08 5.079E-05
ETOT 4 -11.500934760728 7.423E-07 1.472E-09 9.674E-07
ETOT 5 -11.500934609970 1.508E-07 1.316E-11 2.661E-08
ETOT 6 -11.500934607377 2.593E-09 5.172E-15 1.045E-09
ETOT 7 -11.500934603487 3.890E-09 6.989E-15 1.105E-11
ETOT 8 -11.500934603435 5.216E-11 3.516E-18 1.692E-13
ETOT 9 -11.500934603445 -1.007E-11 4.823E-20 1.137E-15
ETOT 10 -11.500934603448 -2.498E-12 2.751E-22 4.897E-17
At SCF step 10 max residual= 2.75E-22 < tolwfr= 1.00E-20 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.65313861E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.65313861E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.65313861E-03 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 6, }
comment : Summary of ground state results
lattice_vectors:
- [ 0.0000000, 3.5000000, 3.5000000, ]
- [ 3.5000000, 0.0000000, 3.5000000, ]
- [ 3.5000000, 3.5000000, 0.0000000, ]
lattice_lengths: [ 4.94975, 4.94975, 4.94975, ]
lattice_angles: [ 60.000, 60.000, 60.000, ] # degrees, (23, 13, 12)
lattice_volume: 8.5750000E+01
convergence: {deltae: -2.498E-12, res2: 4.897E-17, residm: 2.751E-22, diffor: null, }
etotal : -1.15009346E+01
entropy : 0.00000000E+00
fermie : 4.41402373E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.65313861E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.65313861E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.65313861E-03, ]
pressure_GPa: -4.8637E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, C]
- [ 2.5000E-01, 2.5000E-01, 2.5000E-01, C]
cartesian_forces: # hartree/bohr
- [ -2.88497702E-29, -9.61659008E-30, 4.80829504E-29, ]
- [ 2.88497702E-29, 9.61659008E-30, -4.80829504E-29, ]
force_length_stats: {min: 5.68925142E-29, max: 5.68925142E-29, mean: 5.68925142E-29, }
...
bonds_lgth_angles : about to open file t26_MPI4o_DS6_GEO
io1dm : about to open file t26_MPI4o_DS6_1DM
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 1.11202 1.25625312
2 1.11202 1.25625312
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.221268921539044
Compensation charge over fine fft grid = 0.221268967249877
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
0.49064 0.59193 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.59193 0.71110 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08614 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08614 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08614
0.00000 0.00000 -0.08614 0.00000 0.00000 -0.08221 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08614 0.00000 0.00000 -0.08221 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08614 0.00000 0.00000 -0.08221
Atom # 2
0.49064 0.59193 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.59193 0.71110 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08614 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08614 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08587 0.00000 0.00000 -0.08614
0.00000 0.00000 -0.08614 0.00000 0.00000 -0.08221 0.00000 0.00000
0.00000 0.00000 0.00000 -0.08614 0.00000 0.00000 -0.08221 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08614 0.00000 0.00000 -0.08221
Augmentation waves occupancies Rhoij:
Atom # 1
1.75313 -0.15442 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.15442 0.04911 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.83796 0.00000 0.00000 -0.40606 0.00000 0.00000
0.00000 0.00000 0.00000 1.83796 0.00000 0.00000 -0.40606 0.00000
0.00000 0.00000 0.00000 0.00000 1.83796 0.00000 0.00000 -0.40606
0.00000 0.00000 -0.40606 0.00000 0.00000 0.13418 0.00000 0.00000
0.00000 0.00000 0.00000 -0.40606 0.00000 0.00000 0.13418 0.00000
0.00000 0.00000 0.00000 0.00000 -0.40606 0.00000 0.00000 0.13418
Atom # 2
1.75313 -0.15442 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.15442 0.04911 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 1.83796 0.00000 0.00000 -0.40606 0.00000 0.00000
0.00000 0.00000 0.00000 1.83796 0.00000 0.00000 -0.40606 0.00000
0.00000 0.00000 0.00000 0.00000 1.83796 0.00000 0.00000 -0.40606
0.00000 0.00000 -0.40606 0.00000 0.00000 0.13418 0.00000 0.00000
0.00000 0.00000 0.00000 -0.40606 0.00000 0.00000 0.13418 0.00000
0.00000 0.00000 0.00000 0.00000 -0.40606 0.00000 0.00000 0.13418
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 31.148E-24; max= 27.505E-23
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.250000000000 0.250000000000 0.250000000000
rms dE/dt= 1.1659E-28; max dE/dt= 1.3463E-28; 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 0.92606011503250 0.92606011503250 0.92606011503250
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 3.2846908E-29 4.8082950E-29 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 -0.00000000000000
frms,max,avg= 1.6890558E-27 2.4725245E-27 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.000000000000 7.000000000000 7.000000000000 bohr
= 3.704240460130 3.704240460130 3.704240460130 angstroms
prteigrs : about to open file t26_MPI4o_DS6_EIG
Fermi (or HOMO) energy (hartree) = 0.44140 Average Vxc (hartree)= -0.47891
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 12, wtk= 0.09375, kpt= -0.1250 -0.2500 0.0000 (reduced coord)
-0.33634 0.17083 0.24891 0.27384 0.54196 0.65217 0.66075 0.76125
1.03124 1.05328 1.24932 1.30895
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 0.00000 0.00000 0.00000 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: 6, }
comment : Components of total free energy in Hartree
kinetic : 6.63981433050918E+00
hartree : 1.01816817299001E+00
xc : -3.72307035833159E+00
Ewald energy : -1.23126812437528E+01
psp_core : 5.49532697036699E-01
local_psp : -5.41809707834563E+00
spherical_terms : 1.74539887615296E+00
internal : -1.15009346037412E+01
'-kT*entropy' : -7.55261880796144E-19
total_energy : -1.15009346037412E+01
total_energy_eV : -3.12956346251158E+02
...
--- !EnergyTermsDC
iteration_state : {dtset: 6, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 3.09152857595406E-01
Ewald energy : -1.23126812437528E+01
psp_core : 5.49532697036699E-01
xc_dc : -1.75264118820920E-01
spherical_terms : 1.28325204493971E-01
internal : -1.15009346034477E+01
'-kT*entropy' : -7.55261880796144E-19
total_energy_dc : -1.15009346034477E+01
total_energy_dc_eV : -3.12956346243171E+02
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.65313861E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.65313861E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.65313861E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.8637E+01 GPa]
- sigma(1 1)= 4.86370089E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.86370089E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.86370089E+01 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
- iomode1 1
- iomode2 1
- iomode3 1
- iomode4 1
- iomode5 0
- iomode6 1
acell 7.0000000000E+00 7.0000000000E+00 7.0000000000E+00 Bohr
amu 1.20110000E+01
densfor_pred1 6
densfor_pred2 6
densfor_pred3 6
densfor_pred4 6
densfor_pred5 2
densfor_pred6 6
diemac 1.20000000E+01
ecut 1.50000000E+01 Hartree
etotal1 -1.1500937192E+01
etotal2 -1.1500937192E+01
etotal3 -1.1500937192E+01
etotal4 -1.1500937192E+01
etotal5 -1.1500937192E+01
etotal6 -1.1500934603E+01
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
fcart4 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart5 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
fcart6 -2.8849770248E-29 -9.6165900827E-30 4.8082950413E-29
2.8849770248E-29 9.6165900827E-30 -4.8082950413E-29
- fftalg1 401
- fftalg2 401
- fftalg3 512
- fftalg4 401
- fftalg5 512
- fftalg6 401
getden1 0
getden2 0
getden3 0
getden4 -1
getden5 0
getden6 -1
getwfk1 -1
getwfk2 -1
getwfk3 -1
getwfk4 0
getwfk5 -1
getwfk6 1
iatsph1 2
iatsph2 2
iatsph5 2
ixc 2
jdtset 1 2 3 4 5 6
kpt -1.25000000E-01 -2.50000000E-01 0.00000000E+00
-1.25000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 -3.75000000E-01 0.00000000E+00
-1.25000000E-01 -3.75000000E-01 1.25000000E-01
-1.25000000E-01 2.50000000E-01 0.00000000E+00
-2.50000000E-01 3.75000000E-01 0.00000000E+00
-3.75000000E-01 5.00000000E-01 0.00000000E+00
-2.50000000E-01 5.00000000E-01 1.25000000E-01
-1.25000000E-01 0.00000000E+00 0.00000000E+00
-3.75000000E-01 0.00000000E+00 0.00000000E+00
kptrlatt 4 -4 4 -4 4 4 -4 -4 4
kptrlen 2.80000000E+01
P mkmem1 5
P mkmem2 10
P mkmem3 10
P mkmem4 10
P mkmem5 3
P mkmem6 10
natom 2
natsph1 1
natsph2 1
natsph5 1
nband 12
ndtset 6
ngfft 24 24 24
ngfftdg1 36 36 36
ngfftdg2 36 36 36
ngfftdg3 36 36 36
ngfftdg4 36 36 36
ngfftdg5 36 36 36
ngfftdg6 48 48 48
nkpt 10
nblock_lobpcg1 12
nblock_lobpcg2 12
nblock_lobpcg3 3
nblock_lobpcg4 6
nblock_lobpcg5 1
nblock_lobpcg6 12
- npband1 1
- npband2 1
- npband3 4
- npband4 2
- npband5 1
- npband6 1
- npfft1 2
- npfft2 4
- npfft3 1
- npfft4 2
- npfft5 1
- npfft6 4
- np_spkpt1 2
- np_spkpt2 1
- np_spkpt3 1
- np_spkpt4 1
- np_spkpt5 1
- np_spkpt6 1
nstep1 30
nstep2 30
nstep3 30
nstep4 5
nstep5 30
nstep6 30
nsym 48
ntypat 1
occ 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 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
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 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
occopt 7
paral_kgb1 1
paral_kgb2 1
paral_kgb3 1
paral_kgb4 1
paral_kgb5 0
paral_kgb6 1
pawecutdg 5.00000000E+01 Hartree
pawmixdg1 1
pawmixdg2 1
pawmixdg3 0
pawmixdg4 1
pawmixdg5 0
pawmixdg6 1
prtdos1 3
prtdos2 3
prtdos3 0
prtdos4 0
prtdos5 3
prtdos6 0
prtgeo 1
prtnabla 1
prtpot 1
prtvclmb 1
prtvha 1
prtvhxc 1
prtvpsp 1
prtvxc 1
prt1dm 1
rprim 0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
shiftk 5.00000000E-01 5.00000000E-01 5.00000000E-01
spgroup 227
strten1 1.6550066871E-03 1.6550066871E-03 1.6550066871E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 1.6550066922E-03 1.6550066922E-03 1.6550066922E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 1.6550066910E-03 1.6550066910E-03 1.6550066910E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 1.6550160863E-03 1.6550160863E-03 1.6550160863E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 1.6550066916E-03 1.6550066916E-03 1.6550066916E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten6 1.6531386113E-03 1.6531386113E-03 1.6531386113E-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
0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0
-1 0 0 -1 0 1 -1 1 0 1 0 0 1 0 -1 1 -1 0
0 1 -1 1 0 -1 0 0 -1 0 -1 1 -1 0 1 0 0 1
-1 0 0 -1 1 0 -1 0 1 1 0 0 1 -1 0 1 0 -1
0 -1 1 1 -1 0 0 -1 0 0 1 -1 -1 1 0 0 1 0
1 0 0 0 0 1 0 1 0 -1 0 0 0 0 -1 0 -1 0
0 1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1
-1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1 0 0
0 -1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1
1 0 -1 0 0 -1 0 1 -1 -1 0 1 0 0 1 0 -1 1
0 1 0 0 0 1 1 0 0 0 -1 0 0 0 -1 -1 0 0
1 0 -1 0 1 -1 0 0 -1 -1 0 1 0 -1 1 0 0 1
0 -1 0 0 -1 1 1 -1 0 0 1 0 0 1 -1 -1 1 0
-1 0 1 -1 0 0 -1 1 0 1 0 -1 1 0 0 1 -1 0
0 1 0 1 0 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
0 0 -1 0 1 -1 1 0 -1 0 0 1 0 -1 1 -1 0 1
1 -1 0 0 -1 1 0 -1 0 -1 1 0 0 1 -1 0 1 0
0 0 1 1 0 0 0 1 0 0 0 -1 -1 0 0 0 -1 0
-1 1 0 -1 0 0 -1 0 1 1 -1 0 1 0 0 1 0 -1
0 0 1 0 1 0 1 0 0 0 0 -1 0 -1 0 -1 0 0
1 -1 0 0 -1 0 0 -1 1 -1 1 0 0 1 0 0 1 -1
0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1
-1 1 0 -1 0 1 -1 0 0 1 -1 0 1 0 -1 1 0 0
tnons 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000
tolwfr 1.00000000E-20
tolwfr_diago 1.00000000E-30
tsmear 1.00000000E-03 Hartree
typat 1 1
useylm 1
wfoptalg1 114
wfoptalg2 114
wfoptalg3 114
wfoptalg4 114
wfoptalg5 10
wfoptalg6 114
wtk 0.09375 0.09375 0.09375 0.18750 0.09375 0.09375
0.09375 0.18750 0.03125 0.03125
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
9.2606011503E-01 9.2606011503E-01 9.2606011503E-01
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.7500000000E+00 1.7500000000E+00 1.7500000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.5000000000E-01 2.5000000000E-01 2.5000000000E-01
znucl 6.00000
================================================================================
- 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] Calculations of the transport properties within the PAW formalism.
- S. Mazevet, M. Torrent, V. Recoules, F. Jollet, High Energy Density Physics, 6, 84-88 (2010).
- Comment: to be cited in case output for transport properties calculation within PAW is used,
- i.e. prtnabla>0 and usepaw=1.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#genovese2008
-
- [2] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [3] Large scale ab initio calculations based on three levels of parallelization
- F. Bottin, S. Leroux, A. Knyazev, G. Zerah, Comput. Mat. Science 42, 329, (2008).
- Comment: in case LOBPCG algorithm is used (wfoptalg=4/14/114).
- Strong suggestion to cite this paper in your publications.
- This paper is also available at http://www.arxiv.org/abs/0707.3405
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#bottin2008
-
- [4] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [5] 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
-
- [6] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 4.2 wall= 4.3
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 18 COMMENTs to log file.
+Overall time at end (sec) : cpu= 16.6 wall= 16.8
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