scnc
/
abinit
mirror of https://github.com/abinit/abinit.git
1
0
Fork 0
Code Issues Packages Projects Releases Wiki Activity
abinit/tests/tutorial/Refs/tfold2bloch_1.abo

1131 lines
62 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 19h07 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/tutorial_tfold2bloch_1-tfold2bloch_2/tfold2bloch_1.abi
- output file -> tfold2bloch_1.abo
- root for input files -> tfold2bloch_1i
- root for output files -> tfold2bloch_1o
- inpspheads : Reading pseudopotential header in XML form from
- /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/H.xml
DATASET 1 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 17 lmnmax = 5
lnmax = 3 mgfft = 40 mpssoang = 2 mqgrid = 3001
natom = 6 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 4
mpw = 710 nfft = 16200 nkpt = 4
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 54 nfftf = 34992
================================================================================
P This job should need less than 9.011 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.175 Mbytes ; DEN or POT disk file : 0.269 Mbytes.
================================================================================
DATASET 2 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -2 lmnmax = 5
lnmax = 3 mgfft = 40 mpssoang = 2 mqgrid = 3001
natom = 6 nloc_mem = 2 nspden = 1 nspinor = 1
nsppol = 1 nsym = 48 n1xccc = 1 ntypat = 1
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 42
mpw = 689 nfft = 16200 nkpt = 42
PAW method is used; the additional fine FFT grid is defined by:
mgfftf= 54 nfftf = 34992
================================================================================
P This job should need less than 9.010 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 1.768 Mbytes ; DEN or POT disk file : 0.269 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 10
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 3.0000000000E+00 6.0000000000E+00 9.0000000000E+00 Bohr
amu 1.00794000E+00
chkprim 0
diemac 9.00000000E+00
ecut 2.00000000E+01 Hartree
enunit1 0
enunit2 1
- fftalg 512
getden1 0
getden2 -1
iscf1 17
iscf2 -2
istwfk1 2 0 6 0
istwfk2 0 0 0 0 0 0 0 0 0 0
2 0 0 0 0 0 0 0 0 0
6 0 0 0 0 0 0 0 0 0
0 2 0 0 0 0 0 0 0 0
0 4
ixc -1012
jdtset 1 2
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 0.00000000E+00
kpt2 0.00000000E+00 -5.00000000E-01 0.00000000E+00
0.00000000E+00 -4.50000000E-01 0.00000000E+00
0.00000000E+00 -4.00000000E-01 0.00000000E+00
0.00000000E+00 -3.50000000E-01 0.00000000E+00
0.00000000E+00 -3.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 -2.00000000E-01 0.00000000E+00
0.00000000E+00 -1.50000000E-01 0.00000000E+00
0.00000000E+00 -1.00000000E-01 0.00000000E+00
0.00000000E+00 -5.00000000E-02 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-02 0.00000000E+00
0.00000000E+00 1.00000000E-01 0.00000000E+00
0.00000000E+00 1.50000000E-01 0.00000000E+00
0.00000000E+00 2.00000000E-01 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
0.00000000E+00 3.00000000E-01 0.00000000E+00
0.00000000E+00 3.50000000E-01 0.00000000E+00
0.00000000E+00 4.00000000E-01 0.00000000E+00
0.00000000E+00 4.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 -5.00000000E-01
0.00000000E+00 0.00000000E+00 -4.50000000E-01
0.00000000E+00 0.00000000E+00 -4.00000000E-01
0.00000000E+00 0.00000000E+00 -3.50000000E-01
0.00000000E+00 0.00000000E+00 -3.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.00000000E-01
0.00000000E+00 0.00000000E+00 -1.50000000E-01
0.00000000E+00 0.00000000E+00 -1.00000000E-01
0.00000000E+00 0.00000000E+00 -5.00000000E-02
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-02
0.00000000E+00 0.00000000E+00 1.00000000E-01
0.00000000E+00 0.00000000E+00 1.50000000E-01
0.00000000E+00 0.00000000E+00 2.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 3.00000000E-01
0.00000000E+00 0.00000000E+00 3.50000000E-01
0.00000000E+00 0.00000000E+00 4.00000000E-01
0.00000000E+00 0.00000000E+00 4.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
kptopt1 1
kptopt2 -5
kptrlatt 3 0 0 0 2 0 0 0 1
kptrlen1 9.00000000E+00
kptrlen2 3.00000000E+01
P mkmem1 4
P mkmem2 42
natom 6
nband1 4
nband2 4
nbdbuf1 0
nbdbuf2 2
ndtset 2
ngfft 15 27 40
ngfftdg 18 36 54
nkpt1 4
nkpt2 42
nstep 100
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 0.000000
pawecutdg 4.00000000E+01 Hartree
shiftk1 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk2 5.00000000E-01 5.00000000E-01 5.00000000E-01
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.5000000 0.0000000
0.0000000 0.5000000 0.3333333 0.0000000 0.5000000 -0.3333333
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.5000000 0.0000000
0.0000000 0.5000000 0.3333333 0.0000000 0.5000000 -0.3333333
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.5000000 0.0000000
0.0000000 0.5000000 0.3333333 0.0000000 0.5000000 -0.3333333
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.5000000 0.0000000
0.0000000 0.5000000 0.3333333 0.0000000 0.5000000 -0.3333333
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.5000000 0.0000000
0.0000000 0.5000000 0.3333333 0.0000000 0.5000000 -0.3333333
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.5000000 0.0000000
0.0000000 0.5000000 0.3333333 0.0000000 0.5000000 -0.3333333
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.5000000 0.0000000
0.0000000 0.5000000 0.3333333 0.0000000 0.5000000 -0.3333333
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.5000000 0.0000000
0.0000000 0.5000000 0.3333333 0.0000000 0.5000000 -0.3333333
tolvrs1 1.00000000E-06
tolvrs2 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-12
typat 1 1 1 1 1 1
useylm 1
wtk1 0.16667 0.33333 0.16667 0.33333
wtk2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.5875316258E+00
0.0000000000E+00 0.0000000000E+00 3.1750632515E+00
0.0000000000E+00 1.5875316258E+00 0.0000000000E+00
0.0000000000E+00 1.5875316258E+00 1.5875316258E+00
0.0000000000E+00 1.5875316258E+00 3.1750632515E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
0.0000000000E+00 0.0000000000E+00 6.0000000000E+00
0.0000000000E+00 3.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.0000000000E+00 3.0000000000E+00
0.0000000000E+00 3.0000000000E+00 6.0000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.3333333333E-01
0.0000000000E+00 0.0000000000E+00 6.6666666667E-01
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 3.3333333333E-01
0.0000000000E+00 5.0000000000E-01 6.6666666667E-01
znucl 1.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 6, nkpt: 4, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 710, }
cutoff_energies: {ecut: 20.0, pawecutdg: 40.0, }
electrons: {nelect: 6.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 17, paral_kgb: 0, }
...
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 1.6200000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 27 40
ecut(hartree)= 20.000 => boxcut(ratio)= 2.15249
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 36 54
ecut(hartree)= 40.000 => boxcut(ratio)= 2.10744
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/H.xml
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/H.xml
- pspatm : Reading pseudopotential header in XML form from /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/Psdj_paw_pw_std/H.xml
Pseudopotential format is: paw10
basis_size (lnmax)= 3 (lmn_size= 5), orbitals= 0 0 1
Spheres core radius: rc_sph= 0.89889493
1 radial meshes are used:
- mesh 1: r(i)=AA*[exp(BB*(i-1))-1], size=1500 , AA= 0.63034E-02 BB= 0.63034E-02
Shapefunction is SIN type: shapef(r)=[sin(pi*r/rshp)/(pi*r/rshp)]**2
Radius for shape functions = 0.79672474
mmax= 1500
Radial grid used for partial waves is grid 1
Radial grid used for projectors is grid 1
Radial grid used for (t)core density is grid 1
Radial grid used for Vloc is grid 1
Radial grid used for pseudo valence density is grid 1
Mesh size for Vloc has been set to 1280 to avoid numerical noise.
Compensation charge density is not taken into account in XC energy/potential
pspatm: atomic psp has been read and splines computed
2.26090699E+00 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 692.833 692.701
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 17, nstep: 100, nline: 4, wfoptalg: 10, }
tolerances: {tolvrs: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm nres2
ETOT 1 -3.0165741308957 -3.017E+00 1.612E-02 1.174E-01
ETOT 2 -3.0210969300359 -4.523E-03 1.629E-08 2.335E-02
ETOT 3 -3.0211193400803 -2.241E-05 2.932E-10 1.232E-04
ETOT 4 -3.0211195443786 -2.043E-07 5.158E-12 7.636E-06
ETOT 5 -3.0211195746957 -3.032E-08 1.831E-13 9.339E-09
At SCF step 5 nres2 = 9.34E-09 < tolvrs= 1.00E-06 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.90020283E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.87941273E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.83669095E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 3.00000, 6.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.6200000E+02
convergence: {deltae: -3.032E-08, res2: 9.339E-09, residm: 1.831E-13, diffor: null, }
etotal : -3.02111957E+00
entropy : 0.00000000E+00
fermie : 1.35763561E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.90020283E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 3.87941273E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -5.83669095E-04, ]
pressure_GPa: 5.9279E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 0.0000E+00, 0.0000E+00, 3.3333E-01, H]
- [ 0.0000E+00, 0.0000E+00, 6.6667E-01, H]
- [ 0.0000E+00, 5.0000E-01, 0.0000E+00, H]
- [ 0.0000E+00, 5.0000E-01, 3.3333E-01, H]
- [ 0.0000E+00, 5.0000E-01, 6.6667E-01, H]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89889 0.27774744
2 0.89889 0.27774744
3 0.89889 0.27774744
4 0.89889 0.27774744
5 0.89889 0.27774744
6 0.89889 0.27774744
PAW TEST:
==== Compensation charge inside spheres ============
The following values must be close to each other ...
Compensation charge over spherical meshes = 0.049690285801084
Compensation charge over fine fft grid = 0.049693008364850
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (hartree):
Atom # 1
-0.01543 -0.02313 0.00000 0.00000 0.00000
-0.02313 -0.03447 0.00000 0.00000 0.00000
0.00000 0.00000 0.00087 0.00000 0.00000
0.00000 0.00000 0.00000 0.00086 0.00000
0.00000 0.00000 0.00000 0.00000 0.00086
Atom # 6
-0.01543 -0.02313 0.00000 0.00000 0.00000
-0.02313 -0.03447 0.00000 0.00000 0.00000
0.00000 0.00000 0.00087 0.00000 0.00000
0.00000 0.00000 0.00000 0.00086 0.00000
0.00000 0.00000 0.00000 0.00000 0.00086
Augmentation waves occupancies Rhoij:
Atom # 1
4.21312 -1.39489 0.00000 0.00000 0.00000
-1.39489 0.50742 0.00000 0.00000 0.00000
0.00000 0.00000 0.03529 0.00000 0.00000
0.00000 0.00000 0.00000 0.04906 0.00000
0.00000 0.00000 0.00000 0.00000 0.06617
Atom # 6
4.21312 -1.39489 0.00000 0.00000 0.00000
-1.39489 0.50742 0.00000 0.00000 0.00000
0.00000 0.00000 0.03529 0.00000 0.00000
0.00000 0.00000 0.00000 0.04906 0.00000
0.00000 0.00000 0.00000 0.00000 0.06617
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 87.975E-15; max= 18.307E-14
reduced coordinates (array xred) for 6 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.333333333333
0.000000000000 0.000000000000 0.666666666667
0.000000000000 0.500000000000 0.000000000000
0.000000000000 0.500000000000 0.333333333333
0.000000000000 0.500000000000 0.666666666667
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
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
5 0.000000000000 0.000000000000 0.000000000000
6 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 1.58753162577000
3 0.00000000000000 0.00000000000000 3.17506325154000
4 0.00000000000000 1.58753162577000 0.00000000000000
5 0.00000000000000 1.58753162577000 1.58753162577000
6 0.00000000000000 1.58753162577000 3.17506325154000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.00000000000000
2 -0.00000000000000 -0.00000000000000 -0.00000000000000
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 -0.00000000000000 -0.00000000000000 -0.00000000000000
6 -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
3 -0.00000000000000 -0.00000000000000 -0.00000000000000
4 -0.00000000000000 -0.00000000000000 -0.00000000000000
5 -0.00000000000000 -0.00000000000000 -0.00000000000000
6 -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= 3.000000000000 6.000000000000 9.000000000000 bohr
= 1.587531625770 3.175063251540 4.762594877310 angstroms
prteigrs : about to open file tfold2bloch_1o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.13576 Average Vxc (hartree)= -0.37106
Eigenvalues (hartree) for nkpt= 4 k points:
kpt# 1, nband= 4, wtk= 0.16667, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.43802 -0.21142 -0.21142 -0.02900
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 : 2.82106323227920E+00
hartree : 9.56303663548711E-02
xc : -1.83138018010454E+00
Ewald energy : -2.83729747948063E+00
psp_core : 1.39562159979751E-02
local_psp : -1.27151555004695E+00
spherical_terms : -1.15918982822669E-02
total_energy : -3.02113529328233E+00
total_energy_eV : -8.22092721584991E+01
...
--- !EnergyTermsDC
iteration_state : {dtset: 1, }
comment : '"Double-counting" decomposition of free energy'
band_energy : -6.68173900779988E-01
Ewald energy : -2.83729747948063E+00
psp_core : 1.39562159979751E-02
xc_dc : 4.62368084557053E-01
spherical_terms : 8.02750500988147E-03
total_energy_dc : -3.02111957469570E+00
total_energy_dc_eV : -8.22088444340048E+01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.90020283E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 3.87941273E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -5.83669095E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 5.9279E+00 GPa]
- sigma(1 1)= -1.14747910E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.14136244E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -1.71721348E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 6, nkpt: 42, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 689, }
cutoff_energies: {ecut: 20.0, pawecutdg: 40.0, }
electrons: {nelect: 6.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -2, paral_kgb: 0, }
...
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 3.0000000 0.0000000 0.0000000 G(1)= 0.3333333 0.0000000 0.0000000
R(2)= 0.0000000 6.0000000 0.0000000 G(2)= 0.0000000 0.1666667 0.0000000
R(3)= 0.0000000 0.0000000 9.0000000 G(3)= 0.0000000 0.0000000 0.1111111
Unit cell volume ucvol= 1.6200000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
Coarse grid specifications (used for wave-functions):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 15 27 40
ecut(hartree)= 20.000 => boxcut(ratio)= 2.15249
Fine grid specifications (used for densities):
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 18 36 54
ecut(hartree)= 40.000 => boxcut(ratio)= 2.10744
--------------------------------------------------------------------------------
================================================================================
prteigrs : about to open file tfold2bloch_1o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 -0.50000 0.00000), residuals and eigenvalues=
1.85E-13 7.07E-13 5.83E-14 6.48E-13
-3.0834E-01 -3.0834E-01 -8.3709E-02 -8.3709E-02
Non-SCF case, kpt 2 ( 0.00000 -0.45000 0.00000), residuals and eigenvalues=
6.14E-14 6.80E-13 8.57E-13 5.47E-14
-3.3265E-01 -2.8166E-01 -1.0760E-01 -1.0760E-01
Non-SCF case, kpt 3 ( 0.00000 -0.40000 0.00000), residuals and eigenvalues=
1.55E-13 8.17E-13 5.80E-14 2.95E-13
-3.5455E-01 -2.5283E-01 -1.2914E-01 -1.2914E-01
Non-SCF case, kpt 4 ( 0.00000 -0.35000 0.00000), residuals and eigenvalues=
1.70E-13 2.97E-14 2.00E-13 5.61E-14
-3.7397E-01 -2.2199E-01 -1.4827E-01 -1.4827E-01
Non-SCF case, kpt 5 ( 0.00000 -0.30000 0.00000), residuals and eigenvalues=
6.33E-13 3.99E-13 6.32E-13 3.40E-14
-3.9085E-01 -1.8944E-01 -1.6492E-01 -1.6492E-01
Non-SCF case, kpt 6 ( 0.00000 -0.25000 0.00000), residuals and eigenvalues=
8.56E-13 1.21E-13 7.30E-14 8.32E-14
-4.0520E-01 -1.7907E-01 -1.7907E-01 -1.5567E-01
Non-SCF case, kpt 7 ( 0.00000 -0.20000 0.00000), residuals and eigenvalues=
8.95E-13 4.76E-13 1.00E-13 5.58E-14
-4.1696E-01 -1.9069E-01 -1.9069E-01 -1.2150E-01
Non-SCF case, kpt 8 ( 0.00000 -0.15000 0.00000), residuals and eigenvalues=
7.32E-14 2.41E-13 8.90E-14 3.54E-13
-4.2613E-01 -1.9974E-01 -1.9974E-01 -8.8358E-02
Non-SCF case, kpt 9 ( 0.00000 -0.10000 0.00000), residuals and eigenvalues=
8.29E-14 5.58E-14 6.88E-13 5.55E-13
-4.3271E-01 -2.0622E-01 -2.0622E-01 -5.8807E-02
Non-SCF case, kpt 10 ( 0.00000 -0.05000 0.00000), residuals and eigenvalues=
7.37E-13 1.92E-13 4.32E-14 5.03E-13
-4.3670E-01 -2.1011E-01 -2.1011E-01 -3.7180E-02
Non-SCF case, kpt 11 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
2.40E-14 3.77E-13 5.64E-14 3.08E-13
-4.3802E-01 -2.1142E-01 -2.1142E-01 -2.9003E-02
Non-SCF case, kpt 12 ( 0.00000 0.05000 0.00000), residuals and eigenvalues=
8.09E-14 1.71E-13 3.18E-13 7.92E-13
-4.3670E-01 -2.1011E-01 -2.1011E-01 -3.7180E-02
Non-SCF case, kpt 13 ( 0.00000 0.10000 0.00000), residuals and eigenvalues=
6.50E-13 1.76E-13 1.31E-13 1.32E-13
-4.3271E-01 -2.0622E-01 -2.0622E-01 -5.8807E-02
Non-SCF case, kpt 14 ( 0.00000 0.15000 0.00000), residuals and eigenvalues=
9.03E-13 4.19E-13 2.58E-13 8.51E-13
-4.2613E-01 -1.9974E-01 -1.9974E-01 -8.8358E-02
Non-SCF case, kpt 15 ( 0.00000 0.20000 0.00000), residuals and eigenvalues=
4.56E-13 4.53E-13 3.15E-13 8.75E-13
-4.1696E-01 -1.9069E-01 -1.9069E-01 -1.2150E-01
Non-SCF case, kpt 16 ( 0.00000 0.25000 0.00000), residuals and eigenvalues=
2.85E-13 1.33E-13 2.91E-13 4.96E-13
-4.0520E-01 -1.7907E-01 -1.7907E-01 -1.5567E-01
Non-SCF case, kpt 17 ( 0.00000 0.30000 0.00000), residuals and eigenvalues=
1.94E-13 2.95E-13 3.18E-13 5.21E-13
-3.9085E-01 -1.8944E-01 -1.6492E-01 -1.6492E-01
Non-SCF case, kpt 18 ( 0.00000 0.35000 0.00000), residuals and eigenvalues=
8.17E-13 2.19E-13 1.87E-13 6.81E-14
-3.7397E-01 -2.2199E-01 -1.4827E-01 -1.4827E-01
Non-SCF case, kpt 19 ( 0.00000 0.40000 0.00000), residuals and eigenvalues=
2.28E-13 1.92E-13 8.81E-13 4.15E-13
-3.5455E-01 -2.5283E-01 -1.2914E-01 -1.2914E-01
Non-SCF case, kpt 20 ( 0.00000 0.45000 0.00000), residuals and eigenvalues=
1.96E-13 4.52E-14 1.74E-13 5.70E-13
-3.3265E-01 -2.8166E-01 -1.0760E-01 -1.0760E-01
Non-SCF case, kpt 21 ( 0.00000 0.50000 0.00000), residuals and eigenvalues=
3.36E-14 8.13E-13 9.28E-15 2.64E-13
-3.0834E-01 -3.0834E-01 -8.3709E-02 -8.3709E-02
Non-SCF case, kpt 22 ( 0.00000 0.00000 -0.50000), residuals and eigenvalues=
1.74E-13 8.84E-13 8.54E-09 5.27E-13
-3.7990E-01 -3.7990E-01 -2.9365E-02 2.6283E-02
Non-SCF case, kpt 23 ( 0.00000 0.00000 -0.45000), residuals and eigenvalues=
3.74E-13 4.83E-13 2.42E-08 1.70E-06
-3.9087E-01 -3.6779E-01 -3.3059E-02 1.5865E-02
Non-SCF case, kpt 24 ( 0.00000 0.00000 -0.40000), residuals and eigenvalues=
2.30E-14 2.67E-14 6.72E-11 3.15E-10
-4.0071E-01 -3.5457E-01 -4.3483E-02 6.5044E-03
Non-SCF case, kpt 25 ( 0.00000 0.00000 -0.35000), residuals and eigenvalues=
2.54E-13 6.33E-13 6.43E-10 1.46E-08
-4.0941E-01 -3.4025E-01 -5.9083E-02 -1.7826E-03
Non-SCF case, kpt 26 ( 0.00000 0.00000 -0.30000), residuals and eigenvalues=
2.18E-13 3.66E-13 2.99E-12 9.74E-10
-4.1697E-01 -3.2485E-01 -7.8171E-02 -8.9852E-03
Non-SCF case, kpt 27 ( 0.00000 0.00000 -0.25000), residuals and eigenvalues=
2.49E-14 9.86E-13 2.54E-13 4.29E-11
-4.2336E-01 -3.0838E-01 -9.9365E-02 -1.5094E-02
Non-SCF case, kpt 28 ( 0.00000 0.00000 -0.20000), residuals and eigenvalues=
2.88E-14 6.90E-13 2.16E-13 1.15E-13
-4.2860E-01 -2.9083E-01 -1.2167E-01 -2.0102E-02
Non-SCF case, kpt 29 ( 0.00000 0.00000 -0.15000), residuals and eigenvalues=
1.53E-13 3.18E-14 2.47E-13 9.03E-13
-4.3271E-01 -2.7234E-01 -1.4442E-01 -2.4002E-02
Non-SCF case, kpt 30 ( 0.00000 0.00000 -0.10000), residuals and eigenvalues=
9.77E-15 6.39E-13 1.12E-13 7.82E-13
-4.3562E-01 -2.5289E-01 -1.6714E-01 -2.6791E-02
Non-SCF case, kpt 31 ( 0.00000 0.00000 -0.05000), residuals and eigenvalues=
3.94E-13 3.16E-13 3.68E-14 3.30E-13
-4.3743E-01 -2.3255E-01 -1.8954E-01 -2.8445E-02
Non-SCF case, kpt 32 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
2.40E-14 3.77E-13 5.64E-14 3.08E-13
-4.3802E-01 -2.1142E-01 -2.1142E-01 -2.9003E-02
Non-SCF case, kpt 33 ( 0.00000 0.00000 0.05000), residuals and eigenvalues=
2.34E-13 3.76E-14 2.67E-13 7.66E-13
-4.3743E-01 -2.3255E-01 -1.8954E-01 -2.8445E-02
Non-SCF case, kpt 34 ( 0.00000 0.00000 0.10000), residuals and eigenvalues=
4.07E-13 2.15E-13 3.46E-13 2.09E-12
-4.3562E-01 -2.5289E-01 -1.6714E-01 -2.6791E-02
Non-SCF case, kpt 35 ( 0.00000 0.00000 0.15000), residuals and eigenvalues=
5.04E-13 1.11E-13 1.06E-13 1.57E-13
-4.3271E-01 -2.7234E-01 -1.4442E-01 -2.4002E-02
Non-SCF case, kpt 36 ( 0.00000 0.00000 0.20000), residuals and eigenvalues=
5.49E-13 7.29E-13 3.75E-13 7.96E-11
-4.2860E-01 -2.9083E-01 -1.2167E-01 -2.0102E-02
Non-SCF case, kpt 37 ( 0.00000 0.00000 0.25000), residuals and eigenvalues=
2.35E-13 6.32E-13 2.05E-13 5.14E-12
-4.2336E-01 -3.0838E-01 -9.9365E-02 -1.5094E-02
Non-SCF case, kpt 38 ( 0.00000 0.00000 0.30000), residuals and eigenvalues=
7.22E-13 5.46E-14 1.07E-12 1.05E-08
-4.1697E-01 -3.2485E-01 -7.8171E-02 -8.9852E-03
Non-SCF case, kpt 39 ( 0.00000 0.00000 0.35000), residuals and eigenvalues=
2.61E-13 7.28E-13 2.30E-11 1.03E-07
-4.0941E-01 -3.4025E-01 -5.9083E-02 -1.7825E-03
Non-SCF case, kpt 40 ( 0.00000 0.00000 0.40000), residuals and eigenvalues=
6.90E-14 3.76E-14 5.56E-13 4.76E-09
-4.0071E-01 -3.5457E-01 -4.3483E-02 6.5044E-03
Non-SCF case, kpt 41 ( 0.00000 0.00000 0.45000), residuals and eigenvalues=
6.69E-14 4.04E-13 2.82E-08 1.21E-05
-3.9087E-01 -3.6779E-01 -3.3059E-02 1.5869E-02
Non-SCF case, kpt 42 ( 0.00000 0.00000 0.50000), residuals and eigenvalues=
7.53E-13 2.29E-13 8.08E-10 7.39E-13
-3.7990E-01 -3.7990E-01 -2.9365E-02 2.6283E-02
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 3.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 6.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 9.0000000, ]
lattice_lengths: [ 3.00000, 6.00000, 9.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.6200000E+02
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.864E-13, diffor: 0.000E+00, }
etotal : -3.02111957E+00
entropy : 0.00000000E+00
fermie : 1.35763561E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 0.0000E+00, 0.0000E+00, 3.3333E-01, H]
- [ 0.0000E+00, 0.0000E+00, 6.6667E-01, H]
- [ 0.0000E+00, 5.0000E-01, 0.0000E+00, H]
- [ 0.0000E+00, 5.0000E-01, 3.3333E-01, H]
- [ 0.0000E+00, 5.0000E-01, 6.6667E-01, H]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 0.89889 0.27774744
2 0.89889 0.27774744
3 0.89889 0.27774744
4 0.89889 0.27774744
5 0.89889 0.27774744
6 0.89889 0.27774744
PAW TEST:
==== Compensation charge inside spheres ============
Compensation charge over spherical meshes = 0.049694322366316
==== Results concerning PAW augmentation regions ====
Total pseudopotential strength Dij (eV):
Atom # 1
-0.41981 -0.62931 0.00000 0.00000 0.00000
-0.62931 -0.93811 0.00000 0.00000 0.00000
0.00000 0.00000 0.02355 0.00000 0.00000
0.00000 0.00000 0.00000 0.02351 0.00000
0.00000 0.00000 0.00000 0.00000 0.02348
Atom # 6
-0.41981 -0.62931 0.00000 0.00000 0.00000
-0.62931 -0.93811 0.00000 0.00000 0.00000
0.00000 0.00000 0.02355 0.00000 0.00000
0.00000 0.00000 0.00000 0.02351 0.00000
0.00000 0.00000 0.00000 0.00000 0.02348
Augmentation waves occupancies Rhoij:
Atom # 1
4.21312 -1.39489 0.00000 0.00000 0.00000
-1.39489 0.50742 0.00000 0.00000 0.00000
0.00000 0.00000 0.03529 0.00000 0.00000
0.00000 0.00000 0.00000 0.04906 0.00000
0.00000 0.00000 0.00000 0.00000 0.06617
Atom # 6
4.21312 -1.39489 0.00000 0.00000 0.00000
-1.39489 0.50742 0.00000 0.00000 0.00000
0.00000 0.00000 0.03529 0.00000 0.00000
0.00000 0.00000 0.00000 0.04906 0.00000
0.00000 0.00000 0.00000 0.00000 0.06617
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 34.306E-14; max= 98.641E-14
reduced coordinates (array xred) for 6 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.333333333333
0.000000000000 0.000000000000 0.666666666667
0.000000000000 0.500000000000 0.000000000000
0.000000000000 0.500000000000 0.333333333333
0.000000000000 0.500000000000 0.666666666667
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 1.58753162577000
3 0.00000000000000 0.00000000000000 3.17506325154000
4 0.00000000000000 1.58753162577000 0.00000000000000
5 0.00000000000000 1.58753162577000 1.58753162577000
6 0.00000000000000 1.58753162577000 3.17506325154000
length scales= 3.000000000000 6.000000000000 9.000000000000 bohr
= 1.587531625770 3.175063251540 4.762594877310 angstroms
prteigrs : about to open file tfold2bloch_1o_DS2_EIG
Eigenvalues ( eV ) for nkpt= 42 k points:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 -0.5000 0.0000 (reduced coord)
-8.39040 -8.39040 -2.27784 -2.27784
kpt# 2, nband= 4, wtk= 1.00000, kpt= 0.0000 -0.4500 0.0000 (reduced coord)
-9.05193 -7.66429 -2.92803 -2.92803
kpt# 3, nband= 4, wtk= 1.00000, kpt= 0.0000 -0.4000 0.0000 (reduced coord)
-9.64779 -6.87977 -3.51415 -3.51415
kpt# 4, nband= 4, wtk= 1.00000, kpt= 0.0000 -0.3500 0.0000 (reduced coord)
-10.17624 -6.04075 -4.03464 -4.03464
kpt# 5, nband= 4, wtk= 1.00000, kpt= 0.0000 -0.3000 0.0000 (reduced coord)
-10.63569 -5.15479 -4.48775 -4.48775
kpt# 6, nband= 4, wtk= 1.00000, kpt= 0.0000 -0.2500 0.0000 (reduced coord)
-11.02599 -4.87285 -4.87285 -4.23612
kpt# 7, nband= 4, wtk= 1.00000, kpt= 0.0000 -0.2000 0.0000 (reduced coord)
-11.34608 -5.18887 -5.18887 -3.30630
kpt# 8, nband= 4, wtk= 1.00000, kpt= 0.0000 -0.1500 0.0000 (reduced coord)
-11.59548 -5.43532 -5.43532 -2.40434
kpt# 9, nband= 4, wtk= 1.00000, kpt= 0.0000 -0.1000 0.0000 (reduced coord)
-11.77458 -5.61142 -5.61142 -1.60021
kpt# 10, nband= 4, wtk= 1.00000, kpt= 0.0000 -0.0500 0.0000 (reduced coord)
-11.88315 -5.71727 -5.71727 -1.01173
kpt# 11, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-11.91904 -5.75295 -5.75295 -0.78922
kpt# 12, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0500 0.0000 (reduced coord)
-11.88315 -5.71727 -5.71727 -1.01173
kpt# 13, nband= 4, wtk= 1.00000, kpt= 0.0000 0.1000 0.0000 (reduced coord)
-11.77458 -5.61142 -5.61142 -1.60021
kpt# 14, nband= 4, wtk= 1.00000, kpt= 0.0000 0.1500 0.0000 (reduced coord)
-11.59548 -5.43532 -5.43532 -2.40434
kpt# 15, nband= 4, wtk= 1.00000, kpt= 0.0000 0.2000 0.0000 (reduced coord)
-11.34608 -5.18887 -5.18887 -3.30630
kpt# 16, nband= 4, wtk= 1.00000, kpt= 0.0000 0.2500 0.0000 (reduced coord)
-11.02599 -4.87285 -4.87285 -4.23612
kpt# 17, nband= 4, wtk= 1.00000, kpt= 0.0000 0.3000 0.0000 (reduced coord)
-10.63569 -5.15479 -4.48775 -4.48775
kpt# 18, nband= 4, wtk= 1.00000, kpt= 0.0000 0.3500 0.0000 (reduced coord)
-10.17624 -6.04075 -4.03464 -4.03464
kpt# 19, nband= 4, wtk= 1.00000, kpt= 0.0000 0.4000 0.0000 (reduced coord)
-9.64779 -6.87977 -3.51415 -3.51415
kpt# 20, nband= 4, wtk= 1.00000, kpt= 0.0000 0.4500 0.0000 (reduced coord)
-9.05193 -7.66429 -2.92803 -2.92803
kpt# 21, nband= 4, wtk= 1.00000, kpt= 0.0000 0.5000 0.0000 (reduced coord)
-8.39040 -8.39040 -2.27784 -2.27784
kpt# 22, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 -0.5000 (reduced coord)
-10.33759 -10.33759 -0.79907 0.71518
kpt# 23, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 -0.4500 (reduced coord)
-10.63601 -10.00816 -0.89958 0.43171
kpt# 24, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 -0.4000 (reduced coord)
-10.90391 -9.64839 -1.18323 0.17699
kpt# 25, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 -0.3500 (reduced coord)
-11.14070 -9.25868 -1.60774 -0.04851
kpt# 26, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 -0.3000 (reduced coord)
-11.34622 -8.83950 -2.12714 -0.24450
kpt# 27, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 -0.2500 (reduced coord)
-11.52032 -8.39145 -2.70385 -0.41073
kpt# 28, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 -0.2000 (reduced coord)
-11.66290 -7.91396 -3.31089 -0.54699
kpt# 29, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 -0.1500 (reduced coord)
-11.77462 -7.41067 -3.92982 -0.65313
kpt# 30, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 -0.1000 (reduced coord)
-11.85393 -6.88149 -4.54822 -0.72902
kpt# 31, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 -0.0500 (reduced coord)
-11.90317 -6.32807 -5.15759 -0.77402
kpt# 32, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-11.91904 -5.75295 -5.75295 -0.78922
kpt# 33, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0500 (reduced coord)
-11.90317 -6.32807 -5.15759 -0.77402
kpt# 34, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.1000 (reduced coord)
-11.85393 -6.88149 -4.54822 -0.72902
kpt# 35, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.1500 (reduced coord)
-11.77462 -7.41067 -3.92982 -0.65313
kpt# 36, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.2000 (reduced coord)
-11.66290 -7.91396 -3.31089 -0.54699
kpt# 37, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.2500 (reduced coord)
-11.52032 -8.39145 -2.70385 -0.41073
kpt# 38, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.3000 (reduced coord)
-11.34622 -8.83950 -2.12714 -0.24450
kpt# 39, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.3500 (reduced coord)
-11.14070 -9.25868 -1.60774 -0.04851
kpt# 40, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.4000 (reduced coord)
-10.90391 -9.64839 -1.18323 0.17699
kpt# 41, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.4500 (reduced coord)
-10.63601 -10.00816 -0.89958 0.43182
kpt# 42, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.5000 (reduced coord)
-10.33759 -10.33759 -0.79907 0.71518
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 3.0000000000E+00 6.0000000000E+00 9.0000000000E+00 Bohr
amu 1.00794000E+00
chkprim 0
diemac 9.00000000E+00
ecut 2.00000000E+01 Hartree
enunit1 0
enunit2 1
etotal1 -3.0211195747E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
-0.0000000000E+00 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getden1 0
getden2 -1
iscf1 17
iscf2 -2
istwfk1 2 0 6 0
istwfk2 0 0 0 0 0 0 0 0 0 0
2 0 0 0 0 0 0 0 0 0
6 0 0 0 0 0 0 0 0 0
0 2 0 0 0 0 0 0 0 0
0 4
ixc -1012
jdtset 1 2
kpt1 0.00000000E+00 0.00000000E+00 0.00000000E+00
3.33333333E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
3.33333333E-01 5.00000000E-01 0.00000000E+00
kpt2 0.00000000E+00 -5.00000000E-01 0.00000000E+00
0.00000000E+00 -4.50000000E-01 0.00000000E+00
0.00000000E+00 -4.00000000E-01 0.00000000E+00
0.00000000E+00 -3.50000000E-01 0.00000000E+00
0.00000000E+00 -3.00000000E-01 0.00000000E+00
0.00000000E+00 -2.50000000E-01 0.00000000E+00
0.00000000E+00 -2.00000000E-01 0.00000000E+00
0.00000000E+00 -1.50000000E-01 0.00000000E+00
0.00000000E+00 -1.00000000E-01 0.00000000E+00
0.00000000E+00 -5.00000000E-02 0.00000000E+00
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-02 0.00000000E+00
0.00000000E+00 1.00000000E-01 0.00000000E+00
0.00000000E+00 1.50000000E-01 0.00000000E+00
0.00000000E+00 2.00000000E-01 0.00000000E+00
0.00000000E+00 2.50000000E-01 0.00000000E+00
0.00000000E+00 3.00000000E-01 0.00000000E+00
0.00000000E+00 3.50000000E-01 0.00000000E+00
0.00000000E+00 4.00000000E-01 0.00000000E+00
0.00000000E+00 4.50000000E-01 0.00000000E+00
0.00000000E+00 5.00000000E-01 0.00000000E+00
0.00000000E+00 0.00000000E+00 -5.00000000E-01
0.00000000E+00 0.00000000E+00 -4.50000000E-01
0.00000000E+00 0.00000000E+00 -4.00000000E-01
0.00000000E+00 0.00000000E+00 -3.50000000E-01
0.00000000E+00 0.00000000E+00 -3.00000000E-01
0.00000000E+00 0.00000000E+00 -2.50000000E-01
0.00000000E+00 0.00000000E+00 -2.00000000E-01
0.00000000E+00 0.00000000E+00 -1.50000000E-01
0.00000000E+00 0.00000000E+00 -1.00000000E-01
0.00000000E+00 0.00000000E+00 -5.00000000E-02
0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 5.00000000E-02
0.00000000E+00 0.00000000E+00 1.00000000E-01
0.00000000E+00 0.00000000E+00 1.50000000E-01
0.00000000E+00 0.00000000E+00 2.00000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 3.00000000E-01
0.00000000E+00 0.00000000E+00 3.50000000E-01
0.00000000E+00 0.00000000E+00 4.00000000E-01
0.00000000E+00 0.00000000E+00 4.50000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
kptopt1 1
kptopt2 -5
kptrlatt 3 0 0 0 2 0 0 0 1
kptrlen1 9.00000000E+00
kptrlen2 3.00000000E+01
P mkmem1 4
P mkmem2 42
natom 6
nband1 4
nband2 4
nbdbuf1 0
nbdbuf2 2
ndtset 2
ngfft 15 27 40
ngfftdg 18 36 54
nkpt1 4
nkpt2 42
nstep 100
nsym 48
ntypat 1
occ 2.000000 2.000000 2.000000 0.000000
pawecutdg 4.00000000E+01 Hartree
shiftk1 0.00000000E+00 0.00000000E+00 0.00000000E+00
shiftk2 5.00000000E-01 5.00000000E-01 5.00000000E-01
strten1 -3.9002028274E-03 3.8794127337E-03 -5.8366909546E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 -1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 -1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
1 0 0 0 -1 0 0 0 1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 -1 0 0 0 -1 0 0 0 1
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
1 0 0 0 1 0 0 0 -1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
-1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.5000000 0.0000000
0.0000000 0.5000000 0.3333333 0.0000000 0.5000000 -0.3333333
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.5000000 0.0000000
0.0000000 0.5000000 0.3333333 0.0000000 0.5000000 -0.3333333
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.5000000 0.0000000
0.0000000 0.5000000 0.3333333 0.0000000 0.5000000 -0.3333333
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.5000000 0.0000000
0.0000000 0.5000000 0.3333333 0.0000000 0.5000000 -0.3333333
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.5000000 0.0000000
0.0000000 0.5000000 0.3333333 0.0000000 0.5000000 -0.3333333
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.5000000 0.0000000
0.0000000 0.5000000 0.3333333 0.0000000 0.5000000 -0.3333333
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.5000000 0.0000000
0.0000000 0.5000000 0.3333333 0.0000000 0.5000000 -0.3333333
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.5000000 0.0000000
0.0000000 0.5000000 0.3333333 0.0000000 0.5000000 -0.3333333
tolvrs1 1.00000000E-06
tolvrs2 0.00000000E+00
tolwfr1 0.00000000E+00
tolwfr2 1.00000000E-12
typat 1 1 1 1 1 1
useylm 1
wtk1 0.16667 0.33333 0.16667 0.33333
wtk2 1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
1.00000 1.00000 1.00000 1.00000 1.00000 1.00000
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.5875316258E+00
0.0000000000E+00 0.0000000000E+00 3.1750632515E+00
0.0000000000E+00 1.5875316258E+00 0.0000000000E+00
0.0000000000E+00 1.5875316258E+00 1.5875316258E+00
0.0000000000E+00 1.5875316258E+00 3.1750632515E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
0.0000000000E+00 0.0000000000E+00 6.0000000000E+00
0.0000000000E+00 3.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.0000000000E+00 3.0000000000E+00
0.0000000000E+00 3.0000000000E+00 6.0000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.3333333333E-01
0.0000000000E+00 0.0000000000E+00 6.6666666667E-01
0.0000000000E+00 5.0000000000E-01 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 3.3333333333E-01
0.0000000000E+00 5.0000000000E-01 6.6666666667E-01
znucl 1.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] Implementation of the Projector Augmented-Wave Method in the ABINIT code.
- M. Torrent, F. Jollet, F. Bottin, G. Zerah, and X. Gonze Comput. Mat. Science 42, 337, (2008).
- Comment: PAW calculations. Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#torrent2008
-
- [2] Libxc: A library of exchange and correlation functionals for density functional theory.
- M.A.L. Marques, M.J.T. Oliveira, T. Burnus, Computer Physics Communications 183, 2227 (2012).
- Comment: to be cited when LibXC is used (negative value of ixc)
- Strong suggestion to cite this paper.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#marques2012
-
- [3] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [4] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [5] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- Proc. 0 individual time (sec): cpu= 2.2 wall= 2.3
================================================================================
Calculation completed.
.Delivered 2 WARNINGs and 13 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.2 wall= 2.3
Reference in New Issue View Git Blame Copy Permalink