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.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 19h08 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v2_t55/t55.abi
- output file -> t55.abo
- root for input files -> t55i
- root for output files -> t55o
DATASET 1 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 10 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 17 nfft = 640 nkpt = 1
================================================================================
P This job should need less than 0.786 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
================================================================================
DATASET 2 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 10 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 17 nfft = 640 nkpt = 1
================================================================================
P This job should need less than 0.786 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
================================================================================
DATASET 3 : space group Pm m a (# 51); Bravais oP (primitive ortho.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 10 mpssoang = 3 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 3 mffmem = 1 mkmem = 1
mpw = 17 nfft = 640 nkpt = 1
================================================================================
P This job should need less than 0.786 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
================================================================================
DATASET 4 : space group P6_4 2 2 (#181); Bravais hP (primitive hexag.)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 1 ionmov = 0 iscf = 7 lmnmax = 2
lnmax = 2 mgfft = 10 mpssoang = 3 mqgrid = 3001
natom = 3 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 12 n1xccc = 2501 ntypat = 1
occopt = 1 xclevel = 1
- mband = 4 mffmem = 1 mkmem = 1
mpw = 12 nfft = 640 nkpt = 1
================================================================================
P This job should need less than 0.795 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.003 Mbytes ; DEN or POT disk file : 0.007 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell1 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell2 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell3 4.0000000000E+00 5.0000000000E+00 6.0000000000E+00 Bohr
acell4 5.0000000000E+00 5.0000000000E+00 6.0000000000E+00 Bohr
amu 2.43050000E+01
chkprim1 0
chkprim2 0
chkprim3 1
chkprim4 1
ecut 3.00000000E+00 Hartree
- fftalg 512
intxc 1
istwfk 2
jdtset 1 2 3 4
kptopt 0
P mkmem 1
natom1 2
natom2 2
natom3 2
natom4 3
nband1 3
nband2 3
nband3 3
nband4 4
ndtset 4
ngfft 8 8 10
nkpt 1
nstep 1
nsym1 16
nsym2 8
nsym3 8
nsym4 12
ntypat 1
occ1 2.000000 2.000000 0.000000
occ2 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 0.000000
occ4 2.000000 2.000000 2.000000 0.000000
optforces 1
rprim1 4.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 5.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 6.0000000000E+00
rprim2 4.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 5.0000000000E+00 0.0000000000E+00
2.0000000000E-01 0.0000000000E+00 6.0000000000E+00
rprim3 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim4 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
spgroup1 0
spgroup2 0
spgroup3 51
spgroup4 181
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm2 1 1 1 1 1 1 1 1
symafm3 1 1 1 1 1 1 1 1
symafm4 1 1 1 1 1 1 1 1 1 1
1 1
symrel1 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
symrel2 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
symrel3 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
symrel4 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
1 1 0 -1 0 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 1 1 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 -1 0 0 1 1 0 0 0 -1
0 -1 0 1 1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
tnons2 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons4 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.0000000
-0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 -0.3333333
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.0000000
-0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 -0.3333333
toldff 1.00000000E-08
typat1 1 1
typat2 1 1
typat3 1 1
typat4 1 1 1
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.5875316258E+00
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0583544172E+00 1.3229430215E+00 0.0000000000E+00
xangst3 0.0000000000E+00 0.0000000000E+00 -6.3501265031E-01
0.0000000000E+00 1.3229430215E+00 6.3501265031E-01
xangst4 1.3229430215E+00 -1.1221904206E-28 -1.0580960027E-12
-6.6147151074E-01 1.1457022644E+00 1.0583544172E+00
-6.6147151074E-01 -1.1457022644E+00 2.1167088344E+00
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0000000000E+00 2.5000000000E+00 0.0000000000E+00
xcart3 0.0000000000E+00 0.0000000000E+00 -1.2000000000E+00
0.0000000000E+00 2.5000000000E+00 1.2000000000E+00
xcart4 2.5000000000E+00 -2.1206325639E-28 -1.9995116673E-12
-1.2500000000E+00 2.1650635095E+00 2.0000000000E+00
-1.2500000000E+00 -2.1650635095E+00 4.0000000000E+00
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
xred3 0.0000000000E+00 0.0000000000E+00 -2.0000000000E-01
0.0000000000E+00 5.0000000000E-01 2.0000000000E-01
xred4 5.0000000000E-01 0.0000000000E+00 -3.3325194456E-13
-2.0491960331E-17 5.0000000000E-01 3.3333333333E-01
-5.0000000000E-01 -5.0000000000E-01 6.6666666667E-01
znucl 12.00000
================================================================================
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.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 17, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.0000000 0.0000000 0.0000000 G(1)= 0.2500000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 1.2000000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 10
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05208
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/12mg.pspnc
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosTM_pwteter/12mg.pspnc
- Troullier-Martins psp for element Mg Thu Oct 27 17:30:49 EDT 1994
- 12.00000 2.00000 940714 znucl, zion, pspdat
1 1 2 2 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0 3.352 8.820 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
1 1.127 1.670 1 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2 0.000 0.000 0 2.5922174 l,e99.0,e99.9,nproj,rcpsp
0.00000000 0.00000000 0.00000000 0.00000000 rms, ekb1, ekb2, epsatm
2.54196289048337 0.05499530377757 0.78827945413088 rchrg,fchrg,qchrg
pspatm : epsatm= -1.54393848
--- l ekb(1:nproj) -->
0 1.755924
1 0.853613
pspatm: atomic psp has been read and splines computed
-1.23515078E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 33.000 33.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.7620118672366 -1.762E+00 1.447E-06 1.346E-01 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.17692366E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.40624865E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.65205118E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 4.00000, 5.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+02
convergence: {deltae: -1.762E+00, res2: 1.346E-01, residm: 1.447E-06, diffor: 0.000E+00, }
etotal : -1.76201187E+00
entropy : 0.00000000E+00
fermie : 5.23767455E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -1.17692366E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.40624865E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.65205118E-02, ]
pressure_GPa: 2.2842E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 0.0000E+00, 0.0000E+00, 5.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.95431166
2 2.00000 0.95431166
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 91.927E-08; max= 14.474E-07
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.500000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 1.58753162577000
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= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t55o_DS1_EIG
Fermi (or HOMO) energy (hartree) = 0.52377 Average Vxc (hartree)= -0.40362
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.06481 0.52377 0.62847
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.19376330527428E+00
hartree : 3.97510791355938E-02
xc : -1.78280056508520E+00
Ewald energy : -2.69442900703086E+00
psp_core : -1.02929231683002E-01
local_psp : 3.52796412952519E-01
non_local_psp : 1.23183613920006E+00
total_energy : -1.76201186723661E+00
total_energy_eV : -4.79467812852506E+01
band_energy : 1.17714796575426E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -1.17692366E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.40624865E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.65205118E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.2842E+02 GPa]
- sigma(1 1)= -3.46262836E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.29636289E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -7.80260264E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 17, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.0000000 0.0000000 0.0000000 G(1)= 0.2500000 0.0000000 -0.0083333
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.2000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 1.2000000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 8.80908476E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 10
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05208
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 33.000 33.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 2, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.5140806665217 -1.514E+00 8.400E-03 5.714E-02 0.000E+00 0.000E+00
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.82318447E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.03010660E-02 sigma(3 1)= 2.12332871E-05
sigma(3 3)= -1.00674325E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.2000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 4.00000, 5.00000, 6.00333, ]
lattice_angles: [ 90.000, 88.091, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+02
convergence: {deltae: -1.514E+00, res2: 5.714E-02, residm: 8.400E-03, diffor: 0.000E+00, }
etotal : -1.51408067E+00
entropy : 0.00000000E+00
fermie : 5.17004234E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -9.82318447E-03, 0.00000000E+00, 2.12332871E-05, ]
- [ 0.00000000E+00, -1.03010660E-02, 0.00000000E+00, ]
- [ 2.12332871E-05, 0.00000000E+00, -1.00674325E-02, ]
pressure_GPa: 2.9609E+02
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Mg]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
- [ -0.00000000E+00, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 0.00000000E+00, max: 0.00000000E+00, mean: 0.00000000E+00, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.21104099
2 2.00000 1.21104099
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 28.004E-04; max= 84.003E-04
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.500000000000 0.500000000000 0.000000000000
rms dE/dt= 0.0000E+00; max dE/dt= 0.0000E+00; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.000000000000
2 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.05835441718000 1.32294302147500 0.00000000000000
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= 1.000000000000 1.000000000000 1.000000000000 bohr
= 0.529177208590 0.529177208590 0.529177208590 angstroms
prteigrs : about to open file t55o_DS2_EIG
Fermi (or HOMO) energy (hartree) = 0.51700 Average Vxc (hartree)= -0.39825
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.07108 0.51700 0.56547
--- !EnergyTerms
iteration_state : {dtset: 2, }
comment : Components of total free energy in Hartree
kinetic : 1.22741028119680E+00
hartree : 4.88540189329700E-02
xc : -1.81229567595325E+00
Ewald energy : -2.42848353002356E+00
psp_core : -1.02929231683002E-01
local_psp : 1.82442647055175E-02
non_local_psp : 1.53511920630283E+00
total_energy : -1.51408066652169E+00
total_energy_eV : -4.12002302117263E+01
band_energy : 1.17616864294533E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -9.82318447E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -1.03010660E-02 sigma(3 1)= 2.12332871E-05
sigma(3 3)= -1.00674325E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 2.9609E+02 GPa]
- sigma(1 1)= -2.89008016E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -3.03067775E+02 sigma(3 1)= 6.24704770E-01
- sigma(3 3)= -2.96194041E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 1, mband: 3, nsppol: 1, nspinor: 1, nspden: 1, mpw: 17, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
electrons: {nelect: 4.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 4.0000000 0.0000000 0.0000000 G(1)= 0.2500000 0.0000000 0.0000000
R(2)= 0.0000000 5.0000000 0.0000000 G(2)= 0.0000000 0.2000000 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 1.2000000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 10
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05208
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 33.000 33.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 3, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -1.9338892017374 -1.934E+00 7.419E-08 1.459E+00 1.242E-01 1.242E-01
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.33796892E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.33747411E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.50795449E-03 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 1 was not enough SCF cycles to converge;
maximum force difference= 1.242E-01 exceeds toldff= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 3, }
comment : Summary of ground state results
lattice_vectors:
- [ 4.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 5.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 4.00000, 5.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+02
convergence: {deltae: -1.934E+00, res2: 1.459E+00, residm: 7.419E-08, diffor: 1.242E-01, }
etotal : -1.93388920E+00
entropy : 0.00000000E+00
fermie : 5.02935345E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -3.33796892E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -3.33747411E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -8.50795449E-03, ]
pressure_GPa: 1.1944E+02
xred :
- [ 0.0000E+00, 0.0000E+00, -2.0000E-01, Mg]
- [ 0.0000E+00, 5.0000E-01, 2.0000E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, -1.24159383E-01, ]
- [ -0.00000000E+00, -0.00000000E+00, 1.24159383E-01, ]
force_length_stats: {min: 1.24159383E-01, max: 1.24159383E-01, mean: 1.24159383E-01, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 0.83465704
2 2.00000 0.83465704
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 53.389E-09; max= 74.186E-09
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 -0.200000000000
0.000000000000 0.500000000000 0.200000000000
rms dE/dt= 4.3010E-01; max dE/dt= 7.4496E-01; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 0.744956300398
2 0.000000000000 0.000000000000 -0.744956300398
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 -0.63501265030800
2 0.00000000000000 1.32294302147500 0.63501265030800
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 -0.12415938339968
2 -0.00000000000000 -0.00000000000000 0.12415938339968
frms,max,avg= 7.1683453E-02 1.2415938E-01 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 -6.38453165908578
2 -0.00000000000000 -0.00000000000000 6.38453165908578
frms,max,avg= 3.6861111E+00 6.3845317E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 4.000000000000 5.000000000000 6.000000000000 bohr
= 2.116708834360 2.645886042950 3.175063251540 angstroms
prteigrs : about to open file t55o_DS3_EIG
Fermi (or HOMO) energy (hartree) = 0.50294 Average Vxc (hartree)= -0.40276
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 3, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.05438 0.50294 0.53535
--- !EnergyTerms
iteration_state : {dtset: 3, }
comment : Components of total free energy in Hartree
kinetic : 1.38326546269246E+00
hartree : 1.13357579952967E-01
xc : -1.79173224653721E+00
Ewald energy : -2.84902938291694E+00
psp_core : -1.02929231683002E-01
local_psp : 5.94565289448953E-01
non_local_psp : 7.18613327305396E-01
total_energy : -1.93388920173737E+00
total_energy_eV : -5.26238014111846E+01
band_energy : 1.11463428721427E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -3.33796892E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -3.33747411E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -8.50795449E-03 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 1.1944E+02 GPa]
- sigma(1 1)= -9.82064196E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -9.81918618E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -2.50312621E+02 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 3, nkpt: 1, mband: 4, nsppol: 1, nspinor: 1, nspden: 1, mpw: 12, }
cutoff_energies: {ecut: 3.0, pawecutdg: -1.0, }
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: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
LDA: new Teter (4/93) with spin-polarized option - ixc=1
Citation for XC functional:
S. Goedecker, M. Teter, J. Huetter, PRB 54, 1703 (1996)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 5.0000000 0.0000000 0.0000000 G(1)= 0.2000000 0.1154701 0.0000000
R(2)= -2.5000000 4.3301270 0.0000000 G(2)= 0.0000000 0.2309401 0.0000000
R(3)= 0.0000000 0.0000000 6.0000000 G(3)= 0.0000000 0.0000000 0.1666667
Unit cell volume ucvol= 1.2990381E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 1.20000000E+02 degrees
getcut: wavevector= 0.0000 0.0000 0.0000 ngfft= 8 8 10
ecut(hartree)= 3.000 => boxcut(ratio)= 2.05208
-2.77908926E+01 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 23.000 23.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 4, }
solver: {iscf: 7, nstep: 1, nline: 4, wfoptalg: 0, }
tolerances: {toldff: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2 diffor maxfor
ETOT 1 -2.2439907905897 -2.244E+00 2.110E-04 1.019E+00 3.921E-24 3.921E-24
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.35701141E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.35701141E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.58186806E-02 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 4, }
comment : Summary of ground state results
lattice_vectors:
- [ 5.0000000, 0.0000000, 0.0000000, ]
- [ -2.5000000, 4.3301270, 0.0000000, ]
- [ 0.0000000, 0.0000000, 6.0000000, ]
lattice_lengths: [ 5.00000, 5.00000, 6.00000, ]
lattice_angles: [ 90.000, 90.000, 120.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2990381E+02
convergence: {deltae: -2.244E+00, res2: 1.019E+00, residm: 2.110E-04, diffor: 3.921E-24, }
etotal : -2.24399079E+00
entropy : 0.00000000E+00
fermie : 6.21980907E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ -5.35701141E-03, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, -5.35701141E-03, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, -2.58186806E-02, ]
pressure_GPa: 3.5828E+02
xred :
- [ 5.0000E-01, 0.0000E+00, -3.3325E-13, Mg]
- [ -2.0492E-17, 5.0000E-01, 3.3333E-01, Mg]
- [ -5.0000E-01, -5.0000E-01, 6.6667E-01, Mg]
cartesian_forces: # hartree/bohr
- [ -4.20725816E-31, 2.02421803E-31, 1.96072441E-24, ]
- [ -4.20725816E-31, -8.90655932E-31, -3.92144883E-24, ]
- [ 8.41451632E-31, 6.88234129E-31, 1.96072441E-24, ]
force_length_stats: {min: 1.96072441E-24, max: 3.92144883E-24, mean: 2.61429922E-24, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.21991939
2 2.00000 1.23554948
3 2.00000 1.23554948
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 89.968E-06; max= 21.103E-05
reduced coordinates (array xred) for 3 atoms
0.500000000000 0.000000000000 -0.000000000000
-0.000000000000 0.500000000000 0.333333333333
-0.500000000000 -0.500000000000 0.666666666666
rms dE/dt= 1.6637E-23; max dE/dt= 3.1554E-30; 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
cartesian coordinates (angstrom) at end:
1 1.32294302147500 -0.00000000000000 -0.00000000000106
2 -0.66147151073750 1.14570226435669 1.05835441717894
3 -0.66147151073750 -1.14570226435669 2.11670883435894
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
frms,max,avg= 1.6009248E-24 3.9214488E-24 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
frms,max,avg= 8.2322855E-23 2.0164899E-22 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 5.000000000000 5.000000000000 6.000000000000 bohr
= 2.645886042950 2.645886042950 3.175063251540 angstroms
prteigrs : about to open file t55o_DS4_EIG
Fermi (or HOMO) energy (hartree) = 0.62198 Average Vxc (hartree)= -0.44930
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 4, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
0.19448 0.62193 0.62198 0.96150
--- !EnergyTerms
iteration_state : {dtset: 4, }
comment : Components of total free energy in Hartree
kinetic : 2.68889741210992E+00
hartree : 1.20416344861078E-01
xc : -2.91866190293765E+00
Ewald energy : -4.74973457129344E+00
psp_core : -2.13934390630785E-01
local_psp : 1.13060928426331E+00
non_local_psp : 1.69841703303788E+00
total_energy : -2.24399079058969E+00
total_energy_eV : -6.10620947810409E+01
band_energy : 2.87677207237769E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= -5.35701141E-03 sigma(3 2)= 0.00000000E+00
sigma(2 2)= -5.35701141E-03 sigma(3 1)= 0.00000000E+00
sigma(3 3)= -2.58186806E-02 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= 3.5828E+02 GPa]
- sigma(1 1)= -1.57608690E+02 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= -1.57608690E+02 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= -7.59611681E+02 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell1 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell2 1.0000000000E+00 1.0000000000E+00 1.0000000000E+00 Bohr
acell3 4.0000000000E+00 5.0000000000E+00 6.0000000000E+00 Bohr
acell4 5.0000000000E+00 5.0000000000E+00 6.0000000000E+00 Bohr
amu 2.43050000E+01
chkprim1 0
chkprim2 0
chkprim3 1
chkprim4 1
ecut 3.00000000E+00 Hartree
etotal1 -1.7620118672E+00
etotal2 -1.5140806665E+00
etotal3 -1.9338892017E+00
etotal4 -2.2439907906E+00
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 -1.2415938340E-01
-0.0000000000E+00 -0.0000000000E+00 1.2415938340E-01
fcart4 -4.2072581612E-31 2.0242180266E-31 1.9607244149E-24
-4.2072581612E-31 -8.9065593170E-31 -3.9214488299E-24
8.4145163224E-31 6.8823412904E-31 1.9607244149E-24
- fftalg 512
intxc 1
istwfk 2
jdtset 1 2 3 4
kptopt 0
P mkmem 1
natom1 2
natom2 2
natom3 2
natom4 3
nband1 3
nband2 3
nband3 3
nband4 4
ndtset 4
ngfft 8 8 10
nkpt 1
nstep 1
nsym1 16
nsym2 8
nsym3 8
nsym4 12
ntypat 1
occ1 2.000000 2.000000 0.000000
occ2 2.000000 2.000000 0.000000
occ3 2.000000 2.000000 0.000000
occ4 2.000000 2.000000 2.000000 0.000000
optforces 1
rprim1 4.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 5.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 6.0000000000E+00
rprim2 4.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 5.0000000000E+00 0.0000000000E+00
2.0000000000E-01 0.0000000000E+00 6.0000000000E+00
rprim3 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 1.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0000000000E+00
rprim4 1.0000000000E+00 0.0000000000E+00 0.0000000000E+00
-5.0000000000E-01 8.6602540378E-01 0.0000000000E+00
6.1232339957E-17 1.0605752387E-16 1.0000000000E+00
spgroup1 0
spgroup2 0
spgroup3 51
spgroup4 181
strten1 -1.1769236556E-03 4.4062486489E-03 -2.6520511783E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 -9.8231844700E-03 -1.0301066021E-02 -1.0067432522E-02
0.0000000000E+00 2.1233287117E-05 0.0000000000E+00
strten3 -3.3379689181E-04 -3.3374741077E-03 -8.5079544872E-03
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 -5.3570114077E-03 -5.3570114077E-03 -2.5818680606E-02
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symafm1 1 1 1 1 1 1 1 1 1 1
1 1 1 1 1 1
symafm2 1 1 1 1 1 1 1 1
symafm3 1 1 1 1 1 1 1 1
symafm4 1 1 1 1 1 1 1 1 1 1
1 1
symrel1 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
symrel2 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
symrel3 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
symrel4 1 0 0 0 1 0 0 0 1 0 -1 0 -1 0 0 0 0 -1
1 1 0 -1 0 0 0 0 1 1 0 0 -1 -1 0 0 0 -1
0 1 0 -1 -1 0 0 0 1 1 1 0 0 -1 0 0 0 -1
-1 0 0 0 -1 0 0 0 1 0 1 0 1 0 0 0 0 -1
-1 -1 0 1 0 0 0 0 1 -1 0 0 1 1 0 0 0 -1
0 -1 0 1 1 0 0 0 1 -1 -1 0 0 1 0 0 0 -1
tnons1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000
tnons2 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.5000000 0.5000000 0.0000000
tnons3 0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.0000000
0.0000000 0.5000000 0.0000000 0.0000000 0.0000000 0.0000000
tnons4 0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.0000000
-0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 -0.3333333
0.0000000 0.0000000 0.0000000 -0.0000000 0.0000000 0.3333333
0.0000000 0.0000000 -0.3333333 0.0000000 0.0000000 -0.0000000
-0.0000000 0.0000000 0.3333333 0.0000000 0.0000000 -0.3333333
toldff 1.00000000E-08
typat1 1 1
typat2 1 1
typat3 1 1
typat4 1 1 1
xangst1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.5875316258E+00
xangst2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0583544172E+00 1.3229430215E+00 0.0000000000E+00
xangst3 0.0000000000E+00 0.0000000000E+00 -6.3501265031E-01
0.0000000000E+00 1.3229430215E+00 6.3501265031E-01
xangst4 1.3229430215E+00 -1.1221904206E-28 -1.0580960027E-12
-6.6147151074E-01 1.1457022644E+00 1.0583544172E+00
-6.6147151074E-01 -1.1457022644E+00 2.1167088344E+00
xcart1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 3.0000000000E+00
xcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0000000000E+00 2.5000000000E+00 0.0000000000E+00
xcart3 0.0000000000E+00 0.0000000000E+00 -1.2000000000E+00
0.0000000000E+00 2.5000000000E+00 1.2000000000E+00
xcart4 2.5000000000E+00 -2.1206325639E-28 -1.9995116673E-12
-1.2500000000E+00 2.1650635095E+00 2.0000000000E+00
-1.2500000000E+00 -2.1650635095E+00 4.0000000000E+00
xred1 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 5.0000000000E-01
xred2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
xred3 0.0000000000E+00 0.0000000000E+00 -2.0000000000E-01
0.0000000000E+00 5.0000000000E-01 2.0000000000E-01
xred4 5.0000000000E-01 0.0000000000E+00 -3.3325194456E-13
-2.0491960331E-17 5.0000000000E-01 3.3333333333E-01
-5.0000000000E-01 -5.0000000000E-01 6.6666666667E-01
znucl 12.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] The Abinit project: Impact, environment and recent developments.
- Computer Phys. Comm. 248, 107042 (2020).
- X.Gonze, B. Amadon, G. Antonius, F.Arnardi, L.Baguet, J.-M.Beuken,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, N.Brouwer, F.Bruneval,
- G.Brunin, T.Cavignac, J.-B. Charraud, Wei Chen, M.Cote, S.Cottenier,
- J.Denier, G.Geneste, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, Xu He, N.Helbig, N.Holzwarth, Y.Jia, F.Jollet,
- W.Lafargue-Dit-Hauret, K.Lejaeghere, M.A.L.Marques, A.Martin, C.Martins,
- H.P.C. Miranda, F.Naccarato, K. Persson, G.Petretto, V.Planes, Y.Pouillon,
- S.Prokhorenko, F.Ricci, G.-M.Rignanese, A.H.Romero, M.M.Schmitt, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, G.Zerah and J.W.Zwanzig
- Comment: the fifth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT20.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2020
-
- [2] ABINIT: Overview, and focus on selected capabilities
- J. Chem. Phys. 152, 124102 (2020).
- A. Romero, D.C. Allan, B. Amadon, G. Antonius, T. Applencourt, L.Baguet,
- J.Bieder, F.Bottin, J.Bouchet, E.Bousquet, F.Bruneval,
- G.Brunin, D.Caliste, M.Cote,
- J.Denier, C. Dreyer, Ph.Ghosez, M.Giantomassi, Y.Gillet, O.Gingras,
- D.R.Hamann, G.Hautier, F.Jollet, G. Jomard,
- A.Martin,
- H.P.C. Miranda, F.Naccarato, G.Petretto, N.A. Pike, V.Planes,
- S.Prokhorenko, T. Rangel, F.Ricci, G.-M.Rignanese, M.Royo, M.Stengel, M.Torrent,
- M.J.van Setten, B.Van Troeye, M.J.Verstraete, J.Wiktor, J.W.Zwanziger, and X.Gonze.
- Comment: a global overview of ABINIT, with focus on selected capabilities .
- Note that a version of this paper, that is not formatted for J. Chem. Phys
- is available at https://www.abinit.org/sites/default/files/ABINIT20_JPC.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#romero2020
-
- [3] Recent developments in the ABINIT software package.
- Computer Phys. Comm. 205, 106 (2016).
- X.Gonze, F.Jollet, F.Abreu Araujo, D.Adams, B.Amadon, T.Applencourt,
- C.Audouze, J.-M.Beuken, J.Bieder, A.Bokhanchuk, E.Bousquet, F.Bruneval
- D.Caliste, M.Cote, F.Dahm, F.Da Pieve, M.Delaveau, M.Di Gennaro,
- B.Dorado, C.Espejo, G.Geneste, L.Genovese, A.Gerossier, M.Giantomassi,
- Y.Gillet, D.R.Hamann, L.He, G.Jomard, J.Laflamme Janssen, S.Le Roux,
- A.Levitt, A.Lherbier, F.Liu, I.Lukacevic, A.Martin, C.Martins,
- M.J.T.Oliveira, S.Ponce, Y.Pouillon, T.Rangel, G.-M.Rignanese,
- A.H.Romero, B.Rousseau, O.Rubel, A.A.Shukri, M.Stankovski, M.Torrent,
- M.J.Van Setten, B.Van Troeye, M.J.Verstraete, D.Waroquier, J.Wiktor,
- B.Xu, A.Zhou, J.W.Zwanziger.
- Comment: the fourth generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT16.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2016
-
- And optionally:
-
- [4] ABINIT: First-principles approach of materials and nanosystem properties.
- Computer Phys. Comm. 180, 2582-2615 (2009).
- X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval,
- D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi
- S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet,
- M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf,
- M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger
- Comment: the third generic paper describing the ABINIT project.
- Note that a version of this paper, that is not formatted for Computer Phys. Comm.
- is available at https://www.abinit.org/sites/default/files/ABINIT_CPC_v10.pdf .
- The licence allows the authors to put it on the Web.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#gonze2009
-
- Proc. 0 individual time (sec): cpu= 1.0 wall= 1.0
================================================================================
Calculation completed.
.Delivered 1 WARNINGs and 11 COMMENTs to log file.
+Overall time at end (sec) : cpu= 1.0 wall= 1.0
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