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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 19h01 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/paral_t09_MPI1/t09.abi
- output file -> t09_MPI1.abo
- root for input files -> t09_MPI1i
- root for output files -> t09_MPI1o
DATASET 11 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 11.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 192 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 1
- mband = 8 mffmem = 1 mkmem = 10
mpw = 312 nfft = 5832 nkpt = 10
================================================================================
P This job should need less than 3.469 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.383 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 21 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 21.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 192 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 10
mpw = 320 nfft = 5832 nkpt = 10
================================================================================
P This job should need less than 3.481 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.393 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 22 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 22.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 192 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 10
mpw = 320 nfft = 5832 nkpt = 10
================================================================================
P This job should need less than 3.481 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.393 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 23 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 23.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 192 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 10
mpw = 320 nfft = 5832 nkpt = 10
================================================================================
P This job should need less than 3.481 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.393 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 24 : the unit cell is not primitive
================================================================================
Values of the parameters that define the memory need for DATASET 24.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 3
lnmax = 3 mgfft = 18 mpssoang = 2 mqgrid = 3001
natom = 4 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 192 n1xccc = 0 ntypat = 1
occopt = 7 xclevel = 2
- mband = 8 mffmem = 1 mkmem = 10
mpw = 320 nfft = 5832 nkpt = 10
================================================================================
P This job should need less than 3.481 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.393 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
--------------------------------------------------------------------------------
------------- Echo of variables that govern the present computation ------------
--------------------------------------------------------------------------------
-
- outvars: echo of selected default values
- iomode0 = 0 , fftalg0 =512 , wfoptalg0 = 0
-
- outvars: echo of global parameters not present in the input file
- max_nthreads = 0
-
-outvars: echo values of preprocessed input variables --------
acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr
amu 2.69815390E+01
chkprim 0
ecut 6.00000000E+00 Hartree
- fftalg 512
fockdownsampling11 1 1 1
fockdownsampling21 0 0 0
fockdownsampling22 -2 -2 2
fockdownsampling23 -2 2 2
fockdownsampling24 -2 -2 -2
getwfk11 0
getwfk21 11
getwfk22 11
getwfk23 11
getwfk24 11
istwfk11 2 0 3 0 0 7 0 0 0 9
istwfk21 1 0 1 0 0 1 0 0 0 1
istwfk22 1 0 1 0 0 1 0 0 0 1
istwfk23 1 0 1 0 0 1 0 0 0 1
istwfk24 1 0 1 0 0 1 0 0 0 1
ixc11 1
ixc21 41
ixc22 41
ixc23 41
ixc24 41
jdtset 11 21 22 23 24
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptns_hf21 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptns_hf22 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptns_hf23 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptns_hf24 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 3.04000000E+01
P mkmem 10
natom 4
nband 8
nbandhf 8
ndtset 5
ngfft 18 18 18
nkpt 10
nkpthf11 64
nkpthf21 1
nkpthf22 2
nkpthf23 4
nkpthf24 4
nstep 15
nsym 192
ntypat 1
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0.000000 0.000000
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0.000000 0.000000
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0.000000 0.000000
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0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
0.000000 0.000000
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0 1 0 1 0 0 0 0 -1 0 1 0 1 0 0 0 0 -1
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0 0 1 -1 0 0 0 1 0 0 0 1 -1 0 0 0 1 0
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toldfe 1.00000000E-08 Hartree
tsmear 4.00000000E-02 Hartree
typat 1 1 1 1
usefock11 0
usefock21 1
usefock22 1
usefock23 1
usefock24 1
wtk 0.01563 0.09375 0.04688 0.18750 0.18750 0.04688
0.12500 0.18750 0.09375 0.01563
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 2.0108733926E+00 2.0108733926E+00
2.0108733926E+00 0.0000000000E+00 2.0108733926E+00
2.0108733926E+00 2.0108733926E+00 0.0000000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.8000000000E+00 3.8000000000E+00
3.8000000000E+00 0.0000000000E+00 3.8000000000E+00
3.8000000000E+00 3.8000000000E+00 0.0000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
znucl 13.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 11.
chkinp: Checking input parameters for consistency, jdtset= 21.
chkinp: Checking input parameters for consistency, jdtset= 22.
chkinp: Checking input parameters for consistency, jdtset= 23.
chkinp: Checking input parameters for consistency, jdtset= 24.
================================================================================
== DATASET 11 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 11, }
dimensions: {natom: 4, nkpt: 10, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 312, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-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)= 7.6000000 0.0000000 0.0000000 G(1)= 0.1315789 0.0000000 0.0000000
R(2)= 0.0000000 7.6000000 0.0000000 G(2)= 0.0000000 0.1315789 0.0000000
R(3)= 0.0000000 0.0000000 7.6000000 G(3)= 0.0000000 0.0000000 0.1315789
Unit cell volume ucvol= 4.3897600E+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= 18 18 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.14792
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
-2.87572316E+02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 306.203 306.131
================================================================================
--- !BeginCycle
iteration_state: {dtset: 11, }
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.3750276584707 -8.375E+00 4.042E-03 8.414E-01
ETOT 2 -8.3769339797217 -1.906E-03 7.590E-06 2.101E-02
ETOT 3 -8.3769610295684 -2.705E-05 1.482E-06 6.941E-05
ETOT 4 -8.3769611216752 -9.211E-08 1.793E-08 4.673E-07
ETOT 5 -8.3769611222269 -5.517E-10 2.175E-09 1.260E-09
ETOT 6 -8.3769611222286 -1.691E-12 1.859E-10 3.109E-12
At SCF step 6, etot is converged :
for the second time, diff in etot= 1.691E-12 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.07392151E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.07392151E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.07392151E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 11, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.6000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.6000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.6000000, ]
lattice_lengths: [ 7.60000, 7.60000, 7.60000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.3897600E+02
convergence: {deltae: -1.691E-12, res2: 3.109E-12, residm: 1.859E-10, diffor: null, }
etotal : -8.37696112E+00
entropy : 0.00000000E+00
fermie : 3.43036151E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.07392151E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.07392151E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.07392151E-04, ]
pressure_GPa: -3.1596E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Al]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Al]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Al]
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, ]
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 0.93700409
2 2.00000 0.93700409
3 2.00000 0.93700409
4 2.00000 0.93700409
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 35.841E-13; max= 18.594E-11
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
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
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 2.01087339264200 2.01087339264200
3 2.01087339264200 0.00000000000000 2.01087339264200
4 2.01087339264200 2.01087339264200 0.00000000000000
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
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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t09_MPI1o_DS11_EIG
Fermi (or HOMO) energy (hartree) = 0.34304 Average Vxc (hartree)= -0.34543
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.06471 0.23629 0.23629 0.23629 0.29038 0.29038 0.29038 0.54997
occupation numbers for kpt# 1
2.00000 1.99984 1.99984 1.99984 1.93733 1.93733 1.93733 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 11, }
comment : Components of total free energy in Hartree
kinetic : 3.47875202942831E+00
hartree : 1.70804815497818E-02
xc : -3.22100364791835E+00
Ewald energy : -1.08588838597432E+01
psp_core : -6.55098036669955E-01
local_psp : 1.25768546682058E+00
non_local_psp : 1.63854827360531E+00
internal : -8.34291929292757E+00
'-kT*entropy' : -3.40418293010391E-02
total_energy : -8.37696112222860E+00
total_energy_eV : -2.27948704677259E+02
band_energy : 2.21260064673264E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.07392151E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.07392151E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.07392151E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -3.1596E+00 GPa]
- sigma(1 1)= 3.15958564E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 3.15958564E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 3.15958564E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 21 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 21, }
dimensions: {natom: 4, nkpt: 10, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 320, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
Exchange-correlation functional for the present dataset will be:
PBE0 with alpha=0.25
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.6000000 0.0000000 0.0000000 G(1)= 0.1315789 0.0000000 0.0000000
R(2)= 0.0000000 7.6000000 0.0000000 G(2)= 0.0000000 0.1315789 0.0000000
R(3)= 0.0000000 0.0000000 7.6000000 G(3)= 0.0000000 0.0000000 0.1315789
Unit cell volume ucvol= 4.3897600E+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= 18 18 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.14792
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosGTH_pwteter/13al.pspgth
- Goedecker-Teter-Hutter Tue May 28 09:24:05 EDT 1996
- 13.00000 3.00000 960528 znucl, zion, pspdat
2 1 1 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.4500000
cc1= -6.8340578; cc2= 0.0000000; cc3= 0.0000000; cc4= 0.0000000
rrs= 0.4654363; h1s= 2.8140777; h2s= 1.9395165
rrp= 0.5462433; h1p= 1.9160118
- Local part computed in reciprocal space.
pspatm : COMMENT -
the projectors are not normalized,
so that the KB energies are not consistent with
definition in PRB44, 8503 (1991).
However, this does not influence the results obtained hereafter.
pspatm : epsatm= -5.99108991
--- l ekb(1:nproj) -->
0 1.005823 0.184862
1 0.220213
pspatm: atomic psp has been read and splines computed
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t09_MPI1o_DS11_WFK
_setup2: Arith. and geom. avg. npw (full set) are 306.203 306.131
================================================================================
--- !BeginCycle
iteration_state: {dtset: 21, }
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.3947988023200 -8.395E+00 7.072E-11 5.631E-03
ETOT 2 -8.3999000851482 -5.101E-03 5.663E-12 1.023E-03
ETOT 3 -8.3999104894717 -1.040E-05 4.614E-09 1.027E-04
ETOT 4 -8.3999090821031 1.407E-06 1.479E-09 7.934E-06
ETOT 5 -8.3999065020667 2.580E-06 5.474E-11 6.648E-07
ETOT 6 -8.3999063926596 1.094E-07 5.131E-12 8.203E-10
ETOT 7 -8.3999062461622 1.465E-07 6.409E-13 2.689E-10
ETOT 8 -8.3999061910237 5.514E-08 4.528E-13 3.033E-10
ETOT 9 -8.3999061766767 1.435E-08 7.123E-13 1.332E-09
ETOT 10 -8.3999061701781 6.499E-09 1.153E-12 3.556E-11
ETOT 11 -8.3999061745329 -4.355E-09 1.837E-12 3.890E-12
At SCF step 11, etot is converged :
for the second time, diff in etot= 4.355E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.58344409E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.58344409E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.58344409E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 21, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.6000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.6000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.6000000, ]
lattice_lengths: [ 7.60000, 7.60000, 7.60000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.3897600E+02
convergence: {deltae: -4.355E-09, res2: 3.890E-12, residm: 1.837E-12, diffor: null, }
etotal : -8.39990617E+00
entropy : 0.00000000E+00
fermie : 3.34881874E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.58344409E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.58344409E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 1.58344409E-04, ]
pressure_GPa: -4.6587E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Al]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Al]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Al]
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, ]
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 0.93216804
2 2.00000 0.93216804
3 2.00000 0.93216804
4 2.00000 0.93216804
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 24.469E-15; max= 18.375E-13
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
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
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 2.01087339264200 2.01087339264200
3 2.01087339264200 0.00000000000000 2.01087339264200
4 2.01087339264200 2.01087339264200 0.00000000000000
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
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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t09_MPI1o_DS21_EIG
Fermi (or HOMO) energy (hartree) = 0.33488 Average Vxc (hartree)= -0.27135
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.17800 0.20450 0.20450 0.20450 0.25792 0.25792 0.25792 0.57700
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 1.99349 1.99349 1.99349 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 21, }
comment : Components of total free energy in Hartree
kinetic : 3.46333991727843E+00
hartree : 1.51866096905159E-02
xc : -2.54770007380553E+00
Ewald energy : -1.08588838597432E+01
psp_core : -6.55098036669955E-01
local_psp : 1.27662438389178E+00
non_local_psp+x : 9.35012743366667E-01
internal : -8.37151831599133E+00
'-kT*entropy' : -2.83878585416050E-02
total_energy : -8.39990617453294E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 21, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.70818414850540E+00
Ewald energy : -1.08588838597432E+01
psp_core : -6.55098036669955E-01
xc_dc : 1.43427941916899E+00
internal : -8.37151832873881E+00
'-kT*entropy' : -2.83878585416050E-02
total_energy_dc : -8.39990618728042E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.58344409E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.58344409E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 1.58344409E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.6587E+00 GPa]
- sigma(1 1)= 4.65865256E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 4.65865256E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 4.65865256E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 22 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 22, }
dimensions: {natom: 4, nkpt: 10, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 320, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
Exchange-correlation functional for the present dataset will be:
PBE0 with alpha=0.25
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.6000000 0.0000000 0.0000000 G(1)= 0.1315789 0.0000000 0.0000000
R(2)= 0.0000000 7.6000000 0.0000000 G(2)= 0.0000000 0.1315789 0.0000000
R(3)= 0.0000000 0.0000000 7.6000000 G(3)= 0.0000000 0.0000000 0.1315789
Unit cell volume ucvol= 4.3897600E+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= 18 18 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.14792
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t09_MPI1o_DS11_WFK
_setup2: Arith. and geom. avg. npw (full set) are 306.203 306.131
================================================================================
--- !BeginCycle
iteration_state: {dtset: 22, }
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.4773057931582 -8.477E+00 4.368E-11 1.764E-03
ETOT 2 -8.4794918312926 -2.186E-03 2.269E-12 2.998E-04
ETOT 3 -8.4795138353379 -2.200E-05 2.588E-09 1.783E-05
ETOT 4 -8.4795135302838 3.051E-07 7.459E-11 2.246E-07
ETOT 5 -8.4795131616657 3.686E-07 2.298E-12 1.571E-08
ETOT 6 -8.4795130982090 6.346E-08 3.098E-13 7.665E-11
ETOT 7 -8.4795130951941 3.015E-09 2.738E-13 2.115E-12
ETOT 8 -8.4795130942211 9.730E-10 2.330E-13 1.580E-13
At SCF step 8, etot is converged :
for the second time, diff in etot= 9.730E-10 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.10425089E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.10425089E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.10425089E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 22, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.6000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.6000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.6000000, ]
lattice_lengths: [ 7.60000, 7.60000, 7.60000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.3897600E+02
convergence: {deltae: 9.730E-10, res2: 1.580E-13, residm: 2.330E-13, diffor: null, }
etotal : -8.47951309E+00
entropy : 0.00000000E+00
fermie : 3.20111554E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.10425089E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.10425089E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.10425089E-04, ]
pressure_GPa: -6.1909E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Al]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Al]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Al]
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, ]
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 0.93381418
2 2.00000 0.93381418
3 2.00000 0.93381418
4 2.00000 0.93381418
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 29.848E-16; max= 23.297E-14
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
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
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 2.01087339264200 2.01087339264200
3 2.01087339264200 0.00000000000000 2.01087339264200
4 2.01087339264200 2.01087339264200 0.00000000000000
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
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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t09_MPI1o_DS22_EIG
Fermi (or HOMO) energy (hartree) = 0.32011 Average Vxc (hartree)= -0.27133
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.15924 0.18599 0.18599 0.18599 0.24489 0.24489 0.24489 0.57358
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 1.99218 1.99218 1.99218 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 22, }
comment : Components of total free energy in Hartree
kinetic : 3.46540679708944E+00
hartree : 1.60420372226672E-02
xc : -2.54816368172327E+00
Ewald energy : -1.08588838597432E+01
psp_core : -6.55098036669955E-01
local_psp : 1.27046778411424E+00
non_local_psp+x : 8.58453756511161E-01
internal : -8.45177520319896E+00
'-kT*entropy' : -2.77378910221183E-02
total_energy : -8.47951309422107E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 22, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.54933405637299E+00
Ewald energy : -1.08588838597432E+01
psp_core : -6.55098036669955E-01
xc_dc : 1.51287264121353E+00
internal : -8.45177519882667E+00
'-kT*entropy' : -2.77378910221183E-02
total_energy_dc : -8.47951308984879E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.10425089E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.10425089E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.10425089E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -6.1909E+00 GPa]
- sigma(1 1)= 6.19091881E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 6.19091881E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 6.19091881E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 23 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 23, }
dimensions: {natom: 4, nkpt: 10, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 320, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
Exchange-correlation functional for the present dataset will be:
PBE0 with alpha=0.25
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.6000000 0.0000000 0.0000000 G(1)= 0.1315789 0.0000000 0.0000000
R(2)= 0.0000000 7.6000000 0.0000000 G(2)= 0.0000000 0.1315789 0.0000000
R(3)= 0.0000000 0.0000000 7.6000000 G(3)= 0.0000000 0.0000000 0.1315789
Unit cell volume ucvol= 4.3897600E+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= 18 18 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.14792
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t09_MPI1o_DS11_WFK
_setup2: Arith. and geom. avg. npw (full set) are 306.203 306.131
================================================================================
--- !BeginCycle
iteration_state: {dtset: 23, }
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.3945539708759 -8.395E+00 3.638E-10 2.626E-03
ETOT 2 -8.4017728672905 -7.219E-03 5.686E-11 3.217E-04
ETOT 3 -8.4008139012231 9.590E-04 1.423E-06 6.889E-05
ETOT 4 -8.4000448336436 7.691E-04 5.653E-07 5.098E-06
ETOT 5 -8.3997075216436 3.373E-04 2.561E-07 2.562E-06
ETOT 6 -8.3995718057751 1.357E-04 1.168E-07 1.926E-06
ETOT 7 -8.3995093558420 6.245E-05 5.493E-08 2.121E-06
ETOT 8 -8.3994822210170 2.713E-05 2.797E-08 1.523E-05
ETOT 9 -8.3994651751245 1.705E-05 1.571E-08 6.714E-07
ETOT 10 -8.3994681982717 -3.023E-06 6.525E-09 1.804E-08
ETOT 11 -8.3994690455203 -8.472E-07 3.191E-09 1.885E-08
ETOT 12 -8.3994693819131 -3.364E-07 1.496E-09 1.508E-09
ETOT 13 -8.3994693099111 7.200E-08 7.752E-10 4.761E-13
ETOT 14 -8.3994691765300 1.334E-07 4.191E-10 6.999E-15
ETOT 15 -8.3994691117669 6.476E-08 2.221E-10 1.641E-14
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.03612003E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.03612003E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.03612003E-04 sigma(2 1)= 0.00000000E+00
scprqt: WARNING -
nstep= 15 was not enough SCF cycles to converge;
maximum energy difference= 6.476E-08 exceeds toldfe= 1.000E-08
--- !ResultsGS
iteration_state: {dtset: 23, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.6000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.6000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.6000000, ]
lattice_lengths: [ 7.60000, 7.60000, 7.60000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.3897600E+02
convergence: {deltae: 6.476E-08, res2: 1.641E-14, residm: 2.221E-10, diffor: null, }
etotal : -8.39946911E+00
entropy : 0.00000000E+00
fermie : 3.31649327E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 2.03612003E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 2.03612003E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.03612003E-04, ]
pressure_GPa: -5.9905E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Al]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Al]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Al]
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, ]
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 0.92757962
2 2.00000 0.92757962
3 2.00000 0.92757962
4 2.00000 0.92757962
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 27.771E-13; max= 22.214E-11
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
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
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 2.01087339264200 2.01087339264200
3 2.01087339264200 0.00000000000000 2.01087339264200
4 2.01087339264200 2.01087339264200 0.00000000000000
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
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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t09_MPI1o_DS23_EIG
Fermi (or HOMO) energy (hartree) = 0.33165 Average Vxc (hartree)= -0.27125
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.12332 0.17434 0.17480 0.20704 0.26405 0.26607 0.26656 0.57906
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 1.99999 1.98316 1.97957 1.97863 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 23, }
comment : Components of total free energy in Hartree
kinetic : 3.47532365933260E+00
hartree : 1.84985914074982E-02
xc : -2.54945472897449E+00
Ewald energy : -1.08588838597432E+01
psp_core : -6.55098036669955E-01
local_psp : 1.29592012936707E+00
non_local_psp+x : 8.99837646195973E-01
internal : -8.37385659908456E+00
'-kT*entropy' : -2.56125126822960E-02
total_energy : -8.39946911176685E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 23, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.70576710861137E+00
Ewald energy : -1.08588838597432E+01
psp_core : -6.55098036669955E-01
xc_dc : 1.43435818462925E+00
internal : -8.37385660317257E+00
'-kT*entropy' : -2.56125126822960E-02
total_energy_dc : -8.39946911585487E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 2.03612003E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 2.03612003E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.03612003E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -5.9905E+00 GPa]
- sigma(1 1)= 5.99047095E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 5.99047095E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 5.99047095E+00 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 24 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 24, }
dimensions: {natom: 4, nkpt: 10, mband: 8, nsppol: 1, nspinor: 1, nspden: 1, mpw: 320, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 1.20000000E+01, charge: 0.00000000E+00, occopt: 7.00000000E+00, tsmear: 4.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 11.
Exchange-correlation functional for the present dataset will be:
PBE0 with alpha=0.25
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 7.6000000 0.0000000 0.0000000 G(1)= 0.1315789 0.0000000 0.0000000
R(2)= 0.0000000 7.6000000 0.0000000 G(2)= 0.0000000 0.1315789 0.0000000
R(3)= 0.0000000 0.0000000 7.6000000 G(3)= 0.0000000 0.0000000 0.1315789
Unit cell volume ucvol= 4.3897600E+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= 18 18 18
ecut(hartree)= 6.000 => boxcut(ratio)= 2.14792
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t09_MPI1o_DS11_WFK
_setup2: Arith. and geom. avg. npw (full set) are 306.203 306.131
================================================================================
--- !BeginCycle
iteration_state: {dtset: 24, }
solver: {iscf: 7, nstep: 15, nline: 4, wfoptalg: 0, }
tolerances: {toldfe: 1.00E-08, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -8.2768242950161 -8.277E+00 1.897E-11 3.130E-03
ETOT 2 -8.2708564653555 5.968E-03 2.551E-12 4.966E-04
ETOT 3 -8.2706341425213 2.223E-04 2.347E-09 2.651E-05
ETOT 4 -8.2706420333748 -7.891E-06 1.574E-10 6.941E-08
ETOT 5 -8.2706393913607 2.642E-06 8.762E-12 2.608E-08
ETOT 6 -8.2706391866108 2.047E-07 4.747E-12 1.600E-10
ETOT 7 -8.2706392640768 -7.747E-08 1.034E-11 3.428E-12
ETOT 8 -8.2706392626056 1.471E-09 2.556E-11 1.497E-14
ETOT 9 -8.2706392613948 1.211E-09 6.352E-11 6.280E-16
At SCF step 9, etot is converged :
for the second time, diff in etot= 1.211E-09 < toldfe= 1.000E-08
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.29690425E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.29690425E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.29690425E-05 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 24, }
comment : Summary of ground state results
lattice_vectors:
- [ 7.6000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 7.6000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 7.6000000, ]
lattice_lengths: [ 7.60000, 7.60000, 7.60000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.3897600E+02
convergence: {deltae: 1.211E-09, res2: 6.280E-16, residm: 6.352E-11, diffor: null, }
etotal : -8.27063926E+00
entropy : 0.00000000E+00
fermie : 3.58708102E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.29690425E-05, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 5.29690425E-05, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 5.29690425E-05, ]
pressure_GPa: -1.5584E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, Al]
- [ 0.0000E+00, 5.0000E-01, 5.0000E-01, Al]
- [ 5.0000E-01, 0.0000E+00, 5.0000E-01, Al]
- [ 5.0000E-01, 5.0000E-01, 0.0000E+00, Al]
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, ]
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 0.93346810
2 2.00000 0.93346810
3 2.00000 0.93346810
4 2.00000 0.93346810
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 79.397E-14; max= 63.517E-12
reduced coordinates (array xred) for 4 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.500000000000 0.500000000000
0.500000000000 0.000000000000 0.500000000000
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
3 0.000000000000 0.000000000000 0.000000000000
4 0.000000000000 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 2.01087339264200 2.01087339264200
3 2.01087339264200 0.00000000000000 2.01087339264200
4 2.01087339264200 2.01087339264200 0.00000000000000
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
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
frms,max,avg= 0.0000000E+00 0.0000000E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 7.600000000000 7.600000000000 7.600000000000 bohr
= 4.021746785284 4.021746785284 4.021746785284 angstroms
prteigrs : about to open file t09_MPI1o_DS24_EIG
Fermi (or HOMO) energy (hartree) = 0.35871 Average Vxc (hartree)= -0.27134
Eigenvalues (hartree) for nkpt= 10 k points:
kpt# 1, nband= 8, wtk= 0.01563, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.12434 0.20803 0.20803 0.20803 0.26581 0.26581 0.26581 0.60102
occupation numbers for kpt# 1
2.00000 2.00000 2.00000 2.00000 1.99898 1.99898 1.99898 0.00000
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 24, }
comment : Components of total free energy in Hartree
kinetic : 3.46439833409257E+00
hartree : 1.56699763698085E-02
xc : -2.54795398104337E+00
Ewald energy : -1.08588838597432E+01
psp_core : -6.55098036669955E-01
local_psp : 1.27128804698896E+00
non_local_psp+x : 1.06716000046419E+00
internal : -8.24341951954103E+00
'-kT*entropy' : -2.72197418537485E-02
total_energy : -8.27063926139478E+00
...
--- !EnergyTermsDC
iteration_state : {dtset: 24, }
comment : '"Double-counting" decomposition of free energy'
band_energy : 1.96530760229202E+00
Ewald energy : -1.08588838597432E+01
psp_core : -6.55098036669955E-01
xc_dc : 1.30525477486208E+00
internal : -8.24341951925910E+00
'-kT*entropy' : -2.72197418537485E-02
total_energy_dc : -8.27063926111285E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.29690425E-05 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 5.29690425E-05 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 5.29690425E-05 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.5584E+00 GPa]
- sigma(1 1)= 1.55840277E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.55840277E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.55840277E+00 sigma(2 1)= 0.00000000E+00
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 7.6000000000E+00 7.6000000000E+00 7.6000000000E+00 Bohr
amu 2.69815390E+01
chkprim 0
ecut 6.00000000E+00 Hartree
etotal11 -8.3769611222E+00
etotal21 -8.3999061745E+00
etotal22 -8.4795130942E+00
etotal23 -8.3994691118E+00
etotal24 -8.2706392614E+00
fcart11 -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
fcart21 -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
fcart22 -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
fcart23 -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
fcart24 -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
fockdownsampling11 1 1 1
fockdownsampling21 0 0 0
fockdownsampling22 -2 -2 2
fockdownsampling23 -2 2 2
fockdownsampling24 -2 -2 -2
getwfk11 0
getwfk21 11
getwfk22 11
getwfk23 11
getwfk24 11
istwfk11 2 0 3 0 0 7 0 0 0 9
istwfk21 1 0 1 0 0 1 0 0 0 1
istwfk22 1 0 1 0 0 1 0 0 0 1
istwfk23 1 0 1 0 0 1 0 0 0 1
istwfk24 1 0 1 0 0 1 0 0 0 1
ixc11 1
ixc21 41
ixc22 41
ixc23 41
ixc24 41
jdtset 11 21 22 23 24
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
2.50000000E-01 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
2.50000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 2.50000000E-01 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
2.50000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 2.50000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 2.50000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptns_hf21 0.00000000E+00 0.00000000E+00 0.00000000E+00
kptns_hf22 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptns_hf23 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 0.00000000E+00 0.00000000E+00
0.00000000E+00 5.00000000E-01 5.00000000E-01
5.00000000E-01 5.00000000E-01 5.00000000E-01
kptns_hf24 0.00000000E+00 0.00000000E+00 0.00000000E+00
5.00000000E-01 5.00000000E-01 0.00000000E+00
5.00000000E-01 0.00000000E+00 5.00000000E-01
0.00000000E+00 5.00000000E-01 5.00000000E-01
kptrlatt 4 0 0 0 4 0 0 0 4
kptrlen 3.04000000E+01
P mkmem 10
natom 4
nband 8
nbandhf 8
ndtset 5
ngfft 18 18 18
nkpt 10
nkpthf11 64
nkpthf21 1
nkpthf22 2
nkpthf23 4
nkpthf24 4
nstep 15
nsym 192
ntypat 1
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1.937333 0.000000
2.000000 2.000000 1.997916 1.997916 1.755777 1.755777
0.012577 0.012577
2.000000 2.000000 1.680644 1.680644 1.680644 1.680644
0.669272 0.669272
2.000000 2.000000 2.000000 1.982942 1.899019 1.238433
0.001434 0.001434
2.000000 2.000000 2.000000 2.000000 1.233701 1.233701
0.091486 0.091486
2.000000 2.000000 2.000000 2.000000 0.073784 0.073784
0.073784 0.073784
2.000000 2.000000 2.000000 2.000000 1.596241 1.596241
1.596241 0.000002
2.000000 2.000000 1.999995 1.999995 1.999963 1.999963
0.207720 0.207720
2.000000 2.000000 2.000000 2.000000 1.972783 1.972783
1.972783 1.972783
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000
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1.993492 0.000000
2.000000 2.000000 1.999788 1.999788 1.931969 1.931969
0.001719 0.001719
2.000000 2.000000 1.714709 1.714709 1.714709 1.714709
0.899507 0.899507
2.000000 2.000000 2.000000 1.995041 1.944309 1.441096
0.000069 0.000069
2.000000 2.000000 2.000000 2.000000 1.149355 1.149355
0.072363 0.072363
2.000000 2.000000 2.000000 2.000000 0.017621 0.017621
0.017621 0.017621
2.000000 2.000000 2.000000 2.000000 1.560726 1.560726
1.560726 0.000000
2.000000 2.000000 2.000000 2.000000 1.999998 1.999998
0.071470 0.071470
2.000000 2.000000 2.000000 2.000000 1.982164 1.982164
1.982164 1.982164
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000
occ22 2.000000 1.999998 1.999998 1.999998 1.992178 1.992178
1.992178 0.000000
2.000000 2.000000 1.999866 1.999866 1.917096 1.917096
0.001149 0.001149
2.000000 2.000000 1.732640 1.732640 1.732640 1.732640
0.722011 0.722011
2.000000 2.000000 2.000000 1.996382 1.938895 1.427356
0.000045 0.000045
2.000000 2.000000 2.000000 2.000000 1.179505 1.179505
0.052126 0.052126
2.000000 2.000000 2.000000 2.000000 0.018256 0.018256
0.018256 0.018256
2.000000 2.000000 2.000000 2.000000 1.587695 1.587695
1.587695 0.000000
2.000000 2.000000 2.000000 2.000000 1.999999 1.999999
0.081137 0.081137
2.000000 2.000000 2.000000 2.000000 1.987481 1.987481
1.987481 1.987481
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000
occ23 2.000000 2.000000 2.000000 1.999989 1.983157 1.979574
1.978629 0.000000
2.000000 2.000000 1.999996 1.999996 1.800145 1.795536
0.005198 0.005172
2.000000 2.000000 1.933572 1.933572 1.932846 1.932846
0.356040 0.356040
2.000000 2.000000 2.000000 1.999590 1.890493 1.107797
0.000219 0.000028
2.000000 2.000000 2.000000 2.000000 1.580241 1.580241
0.012170 0.012170
2.000000 2.000000 2.000000 2.000000 0.036866 0.036866
0.036866 0.036866
2.000000 2.000000 2.000000 2.000000 1.531554 1.426378
1.425993 0.000000
2.000000 2.000000 2.000000 2.000000 1.999999 1.999999
0.071616 0.071616
2.000000 2.000000 2.000000 2.000000 1.985821 1.985821
1.985821 1.985821
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000
occ24 2.000000 2.000000 2.000000 2.000000 1.998978 1.998978
1.998978 0.000000
2.000000 2.000000 1.999976 1.999976 1.971551 1.971551
0.001369 0.001369
2.000000 2.000000 1.772257 1.772257 1.772257 1.772257
0.859431 0.859431
2.000000 2.000000 2.000000 1.998461 1.937263 1.565483
0.000051 0.000051
2.000000 2.000000 2.000000 2.000000 1.185946 1.185946
0.064089 0.064089
2.000000 2.000000 2.000000 2.000000 0.014111 0.014111
0.014111 0.014111
2.000000 2.000000 2.000000 2.000000 1.471703 1.471703
1.471703 0.000000
2.000000 2.000000 2.000000 2.000000 1.999998 1.999998
0.044511 0.044511
2.000000 2.000000 2.000000 2.000000 1.972070 1.972070
1.972070 1.972070
2.000000 2.000000 2.000000 2.000000 2.000000 2.000000
2.000000 2.000000
occopt 7
strten11 1.0739215108E-04 1.0739215108E-04 1.0739215108E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten21 1.5834440890E-04 1.5834440890E-04 1.5834440890E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten22 2.1042508864E-04 2.1042508864E-04 2.1042508864E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten23 2.0361200337E-04 2.0361200337E-04 2.0361200337E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten24 5.2969042546E-05 5.2969042546E-05 5.2969042546E-05
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 1
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0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.5000000 0.5000000
0.5000000 0.0000000 0.5000000 0.5000000 0.5000000 0.0000000
toldfe 1.00000000E-08 Hartree
tsmear 4.00000000E-02 Hartree
typat 1 1 1 1
usefock11 0
usefock21 1
usefock22 1
usefock23 1
usefock24 1
wtk 0.01563 0.09375 0.04688 0.18750 0.18750 0.04688
0.12500 0.18750 0.09375 0.01563
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 2.0108733926E+00 2.0108733926E+00
2.0108733926E+00 0.0000000000E+00 2.0108733926E+00
2.0108733926E+00 2.0108733926E+00 0.0000000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 3.8000000000E+00 3.8000000000E+00
3.8000000000E+00 0.0000000000E+00 3.8000000000E+00
3.8000000000E+00 3.8000000000E+00 0.0000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 5.0000000000E-01 5.0000000000E-01
5.0000000000E-01 0.0000000000E+00 5.0000000000E-01
5.0000000000E-01 5.0000000000E-01 0.0000000000E+00
znucl 13.00000
================================================================================
- 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= 19.5 wall= 20.1
================================================================================
Calculation completed.
.Delivered 79 WARNINGs and 47 COMMENTs to log file.
+Overall time at end (sec) : cpu= 19.5 wall= 20.1
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