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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 19h09 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v3_t54/t54.abi
- output file -> t54.abo
- root for input files -> t54i
- root for output files -> t54o
DATASET 1 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 1.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 36 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 3
- mband = 1 mffmem = 1 mkmem = 1
mpw = 777 nfft = 32400 nkpt = 1
================================================================================
P This job should need less than 10.294 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.014 Mbytes ; DEN or POT disk file : 0.249 Mbytes.
================================================================================
DATASET 2 : space group P4 m m (# 99); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = -1 lmnmax = 1
lnmax = 1 mgfft = 36 mpssoang = 1 mqgrid = 3242
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 8 n1xccc = 0 ntypat = 2
occopt = 1 xclevel = 3
- mband = 20 mffmem = 1 mkmem = 1
mpw = 777 nfft = 32400 nkpt = 1
For the susceptibility and dielectric matrices, or tddft :
mgfft = 36 nbnd_in_blk= 6 nfft = 32400 npw = 12449
================================================================================
P This job should need less than 10.344 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.239 Mbytes ; DEN or POT disk file : 0.249 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 1.2000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 4.00260200E+00 1.00794000E+00
boxcenter 0.00000000E+00 0.00000000E+00 0.00000000E+00
cellcharge 1.00000000E+00
diecut1 2.20000000E+00 Hartree
diecut2 3.60000000E+01 Hartree
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 9.00000000E+00 Hartree
- fftalg 512
getden1 0
getden2 1
getwfk1 0
getwfk2 1
iscf1 7
iscf2 -1
istwfk 2
ixc 20
jdtset 1 2
kptnrm 4.00000000E+00
kptopt 0
P mkmem 1
natom 2
nband1 1
nband2 20
ndtset 2
ngfft 36 30 30
nkpt 1
nstep 25
nsym 8
ntypat 2
occ1 2.000000
occ2 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
spgroup 99
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0
tolwfr1 1.00000000E-22
tolwfr2 1.00000000E-09
typat 1 2
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0583544172E+00 0.0000000000E+00 0.0000000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6666666667E-01 0.0000000000E+00 0.0000000000E+00
znucl 2.00000 1.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 1, mband: 1, nsppol: 1, nspinor: 1, nspden: 1, mpw: 777, }
cutoff_energies: {ecut: 9.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 1.00000000E+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:
Fermi-Amaldi correction - ixc=20
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.2000000E+03 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= 36 30 30
ecut(hartree)= 9.000 => boxcut(ratio)= 2.22144
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 11.103305 Hartrees makes boxcut=2
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/2he.2.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/2he.2.hgh
- Hartwigsen-Goedecker-Hutter psp for He, from PRB58, 3641 (1998)
- 2.00000 2.00000 10605 znucl, zion, pspdat
3 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2000000
cc1 = -9.1120230; cc2 = 1.6983680; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.0000000; h11s= 0.0000000; h22s= 0.0000000; h33s= 0.0000000
- 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= -0.00346443
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
- pspini: atom type 2 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/1h.1.hgh
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/PseudosHGH_pwteter/1h.1.hgh
- Hartwigsen-Goedecker-Hutter psp for H, from PRB58, 3641 (1998)
- 1.00000 1.00000 10605 znucl, zion, pspdat
3 1 0 0 2001 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
rloc= 0.2000000
cc1 = -4.1802370; cc2 = 0.7250750; cc3 = 0.0000000; cc4 = 0.0000000
rrs = 0.0000000; h11s= 0.0000000; h22s= 0.0000000; h33s= 0.0000000
- 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= -0.00129784
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
-1.42868343E-02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 1553.000 1553.000
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 25, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-22, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -2.4642005769193 -2.464E+00 8.322E-05 5.340E+01
ETOT 2 -2.4680861694896 -3.886E-03 8.117E-10 1.244E+01
ETOT 3 -2.4688555102607 -7.693E-04 7.808E-06 9.101E-03
ETOT 4 -2.4688640764615 -8.566E-06 2.871E-08 2.839E-04
ETOT 5 -2.4688642017814 -1.253E-07 2.082E-10 2.122E-05
ETOT 6 -2.4688642218789 -2.010E-08 1.094E-10 6.505E-07
ETOT 7 -2.4688642225229 -6.440E-10 2.864E-12 4.091E-09
ETOT 8 -2.4688642225262 -3.303E-12 2.043E-14 2.209E-10
ETOT 9 -2.4688642225262 -8.615E-14 4.170E-16 9.201E-13
ETOT 10 -2.4688642225263 -9.681E-14 5.117E-18 5.847E-15
ETOT 11 -2.4688642225262 1.261E-13 4.150E-20 7.458E-17
ETOT 12 -2.4688642225262 -1.643E-14 7.833E-23 1.032E-18
At SCF step 12 max residual= 7.83E-23 < tolwfr= 1.00E-22 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.35632977E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.89876475E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.89876475E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 12.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+03
convergence: {deltae: -1.643E-14, res2: 1.032E-18, residm: 7.833E-23, diffor: null, }
etotal : -2.46886422E+00
entropy : 0.00000000E+00
fermie : -8.41187493E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 5.35632977E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 4.89876475E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 4.89876475E-04, ]
pressure_GPa: -1.4861E+01
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
- [ 1.6667E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: # hartree/bohr
- [ 3.78307541E-02, -0.00000000E+00, -0.00000000E+00, ]
- [ -3.78307541E-02, -0.00000000E+00, -0.00000000E+00, ]
force_length_stats: {min: 3.78307541E-02, max: 3.78307541E-02, mean: 3.78307541E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.80406349
2 2.00000 0.93296351
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 78.334E-24; max= 78.334E-24
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.166666666667 0.000000000000 0.000000000000
rms dE/dt= 2.6210E-01; max dE/dt= 4.5397E-01; dE/dt below (all hartree)
1 -0.453969049605 0.000000000000 0.000000000000
2 0.453969049615 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.05835441718000 0.00000000000000 0.00000000000000
cartesian forces (hartree/bohr) at end:
1 0.03783075413416 -0.00000000000000 -0.00000000000000
2 -0.03783075413416 -0.00000000000000 -0.00000000000000
frms,max,avg= 2.1841596E-02 3.7830754E-02 -4.079E-13 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 1.94533542969632 -0.00000000000000 -0.00000000000000
2 -1.94533542969632 -0.00000000000000 -0.00000000000000
frms,max,avg= 1.1231399E+00 1.9453354E+00 -2.098E-11 0.000E+00 0.000E+00 e/A
length scales= 12.000000000000 10.000000000000 10.000000000000 bohr
= 6.350126503080 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t54o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.84119 Average Vxc (hartree)= -0.00000
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 1, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.84119
Calculation was performed for a charged system with PBC
You may consider including the monopole correction to the total energy
The correction is to be divided by the dielectric constant
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 1.91090613077938E+00
hartree : 1.21197445645396E+00
xc : -6.05987228226978E-01
Ewald energy : -1.80490102117720E-01
psp_core : -1.19056952472076E-05
local_psp : -4.80525557371963E+00
non_local_psp : 0.00000000000000E+00
total_energy : -2.46886422252623E+00
total_energy_eV : -6.71812120573818E+01
band_energy : -1.68237498650529E+00
monopole_correction : 1.31961991697000E-01
monopole_correction_eV: 3.59086841099720E+00
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 5.35632977E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 4.89876475E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 4.89876475E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -1.4861E+01 GPa]
- sigma(1 1)= 1.57588636E+01 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 1.44126611E+01 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 1.44126611E+01 sigma(2 1)= 0.00000000E+00
================================================================================
== DATASET 2 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 2, }
dimensions: {natom: 2, nkpt: 1, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 777, }
cutoff_energies: {ecut: 9.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 1.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: -1, paral_kgb: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getden/=0, take file _DEN from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
Fermi-Amaldi correction - ixc=20
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 12.0000000 0.0000000 0.0000000 G(1)= 0.0833333 0.0000000 0.0000000
R(2)= 0.0000000 10.0000000 0.0000000 G(2)= 0.0000000 0.1000000 0.0000000
R(3)= 0.0000000 0.0000000 10.0000000 G(3)= 0.0000000 0.0000000 0.1000000
Unit cell volume ucvol= 1.2000000E+03 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= 36 30 30
ecut(hartree)= 9.000 => boxcut(ratio)= 2.22144
getcut : COMMENT -
Note that boxcut > 2.2 ; recall that boxcut=Gcut(box)/Gcut(sphere) = 2
is sufficient for exact treatment of convolution.
Such a large boxcut is a waste : you could raise ecut
e.g. ecut= 11.103305 Hartrees makes boxcut=2
--------------------------------------------------------------------------------
-inwffil : will read wavefunctions from disk file t54o_DS1_WFK
================================================================================
prteigrs : about to open file t54o_DS2_EIG
Non-SCF case, kpt 1 ( 0.00000 0.00000 0.00000), residuals and eigenvalues=
4.07E-22 8.20E-10 6.54E-11 4.70E-11 1.48E-10 1.46E-10 1.19E-10 3.33E-10
7.89E-10 3.75E-10 5.86E-10 1.32E-10 7.11E-10 7.31E-10 4.15E-10 9.43E-10
7.63E-10 4.82E-10 3.75E-10 7.84E-10
-8.4119E-01 -2.3131E-01 4.0895E-02 7.5172E-02 7.5172E-02 1.7601E-01
1.9930E-01 2.0860E-01 2.7392E-01 3.0779E-01 3.0779E-01 3.3066E-01
3.3066E-01 3.6508E-01 3.7052E-01 3.8866E-01 3.9109E-01 4.0162E-01
4.0162E-01 4.1022E-01
*** TDDFT : computation of excited states ***
Splitting of 20 states in 1 occupied states, and 19 unoccupied states,
giving 19 excitations.
Ground state total energy (Ha) : -2.46886422E+00
Kohn-Sham energy differences,
corresponding total energies and oscillator strengths (X,Y,Z and average)-
(oscillator strengths smaller than 1.e-6 are set to zero)
Transition (Ha) and (eV) Tot. Ene. (Ha) Aver XX YY ZZ
1-> 2 6.09874E-01 1.65955E+01 -1.85899E+00 4.2006E-01 1.26E+00 0.00E+00 0.00E+00
1-> 3 8.82083E-01 2.40027E+01 -1.58678E+00 3.0189E-02 9.06E-02 0.00E+00 0.00E+00
1-> 4 9.16359E-01 2.49354E+01 -1.55250E+00 3.4751E-01 0.00E+00 1.02E+00 2.32E-02
1-> 5 9.16359E-01 2.49354E+01 -1.55250E+00 3.4751E-01 0.00E+00 2.32E-02 1.02E+00
1-> 6 1.01720E+00 2.76794E+01 -1.45167E+00 6.3586E-03 1.91E-02 0.00E+00 0.00E+00
1-> 7 1.04049E+00 2.83130E+01 -1.42838E+00 0.0000E+00 0.00E+00 0.00E+00 0.00E+00
1-> 8 1.04979E+00 2.85661E+01 -1.41908E+00 0.0000E+00 0.00E+00 0.00E+00 0.00E+00
1-> 9 1.11511E+00 3.03437E+01 -1.35376E+00 3.3871E-02 1.02E-01 0.00E+00 0.00E+00
1-> 10 1.14897E+00 3.12652E+01 -1.31989E+00 2.0458E-02 0.00E+00 3.87E-02 2.27E-02
1-> 11 1.14897E+00 3.12652E+01 -1.31989E+00 2.0458E-02 0.00E+00 2.27E-02 3.86E-02
1-> 12 1.17184E+00 3.18875E+01 -1.29702E+00 4.8175E-02 0.00E+00 7.45E-02 7.00E-02
1-> 13 1.17184E+00 3.18875E+01 -1.29702E+00 4.8174E-02 0.00E+00 7.00E-02 7.45E-02
1-> 14 1.20627E+00 3.28243E+01 -1.26259E+00 0.0000E+00 0.00E+00 0.00E+00 0.00E+00
1-> 15 1.21171E+00 3.29724E+01 -1.25715E+00 0.0000E+00 0.00E+00 0.00E+00 0.00E+00
1-> 16 1.22984E+00 3.34658E+01 -1.23902E+00 0.0000E+00 0.00E+00 0.00E+00 0.00E+00
1-> 17 1.23228E+00 3.35319E+01 -1.23659E+00 4.6170E-03 1.39E-02 0.00E+00 0.00E+00
1-> 18 1.24281E+00 3.38186E+01 -1.22605E+00 6.7316E-03 0.00E+00 1.64E-03 1.86E-02
1-> 19 1.24281E+00 3.38186E+01 -1.22605E+00 6.7316E-03 0.00E+00 1.86E-02 1.64E-03
1-> 20 1.25141E+00 3.40526E+01 -1.21745E+00 2.5412E-03 7.62E-03 0.00E+00 0.00E+00
Sum of osc. strength : 1.343376E+00
TDDFT singlet excitation energies (at most 20 of them are printed),
and corresponding total energies.
Excit# (Ha) and (eV) total energy (Ha) major contributions
1 6.96115E-01 1.89423E+01 -1.772749E+00 0.99( 1-> 2) 0.01( 1-> 7)
2 8.94269E-01 2.43343E+01 -1.574595E+00 1.00( 1-> 3) 0.00( 1-> 9)
3 9.44448E-01 2.56997E+01 -1.524417E+00 0.62( 1-> 4) 0.38( 1-> 5)
4 9.44448E-01 2.56997E+01 -1.524416E+00 0.62( 1-> 5) 0.38( 1-> 4)
5 1.02004E+00 2.77567E+01 -1.448825E+00 0.99( 1-> 6) 0.01( 1-> 7)
6 1.05074E+00 2.85921E+01 -1.418125E+00 1.00( 1-> 8) 0.00( 1-> 16)
7 1.05495E+00 2.87065E+01 -1.413919E+00 0.97( 1-> 7) 0.01( 1-> 6)
8 1.13054E+00 3.07635E+01 -1.338326E+00 0.99( 1-> 9) 0.00( 1-> 3)
9 1.15430E+00 3.14101E+01 -1.314563E+00 0.62( 1-> 10) 0.35( 1-> 11)
10 1.15430E+00 3.14102E+01 -1.314562E+00 0.62( 1-> 11) 0.35( 1-> 10)
11 1.18070E+00 3.21284E+01 -1.288168E+00 0.70( 1-> 13) 0.27( 1-> 12)
12 1.18070E+00 3.21284E+01 -1.288168E+00 0.70( 1-> 12) 0.27( 1-> 13)
13 1.20864E+00 3.28887E+01 -1.260227E+00 1.00( 1-> 14) 0.00( 1-> 17)
14 1.21191E+00 3.29777E+01 -1.256955E+00 1.00( 1-> 15) 0.00( 1-> 16)
15 1.23022E+00 3.34760E+01 -1.238643E+00 1.00( 1-> 16) 0.00( 1-> 15)
16 1.23865E+00 3.37054E+01 -1.230213E+00 0.95( 1-> 17) 0.05( 1-> 20)
17 1.24418E+00 3.38559E+01 -1.224682E+00 0.50( 1-> 19) 0.49( 1-> 18)
18 1.24418E+00 3.38559E+01 -1.224682E+00 0.50( 1-> 18) 0.49( 1-> 19)
19 1.26429E+00 3.44030E+01 -1.204579E+00 0.94( 1-> 20) 0.05( 1-> 17)
Oscillator strengths : (elements smaller than 1.e-6 are set to zero)
Excit# (Ha) Average XX YY ZZ XY XZ YZ
1 6.96115E-01 4.081E-01 1.224E+00 0.000E+00 0.000E+00 -1.50E-06 0.00E+00 0.00E+00
2 8.94269E-01 2.849E-02 8.547E-02 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00
3 9.44448E-01 3.223E-01 0.000E+00 7.350E-01 2.321E-01 1.93E-06 1.08E-06 4.13E-01
4 9.44448E-01 3.223E-01 0.000E+00 2.321E-01 7.350E-01 -1.25E-06 2.22E-06 -4.13E-01
5 1.02004E+00 7.984E-03 2.395E-02 0.000E+00 0.000E+00 0.00E+00 -1.16E-06 0.00E+00
6 1.05074E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00
7 1.05495E+00 3.838E-03 1.151E-02 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00
8 1.13054E+00 3.993E-02 1.198E-01 0.000E+00 0.000E+00 -3.71E-06 2.21E-06 0.00E+00
9 1.15430E+00 1.493E-02 0.000E+00 3.156E-03 4.163E-02 0.00E+00 -1.43E-06 -1.15E-02
10 1.15430E+00 1.493E-02 0.000E+00 4.163E-02 3.156E-03 1.49E-06 0.00E+00 1.15E-02
11 1.18070E+00 7.417E-02 0.000E+00 2.095E-01 1.303E-02 1.39E-05 -3.46E-06 -5.22E-02
12 1.18070E+00 7.417E-02 0.000E+00 1.303E-02 2.095E-01 -1.32E-06 -5.28E-06 5.22E-02
13 1.20864E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00
14 1.21191E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00
15 1.23022E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00
16 1.23865E+00 9.100E-03 2.730E-02 0.000E+00 0.000E+00 4.24E-06 -1.05E-06 0.00E+00
17 1.24418E+00 1.143E-02 0.000E+00 2.665E-02 7.625E-03 -5.65E-06 -3.02E-06 1.43E-02
18 1.24418E+00 1.143E-02 0.000E+00 7.625E-03 2.665E-02 -4.01E-06 7.51E-06 -1.43E-02
19 1.26429E+00 2.323E-04 6.969E-04 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00
Sum of osc. strength : 1.343377E+00
Cauchy coeffs (au) : ( -2)-> 1.793E+00, ( -4)-> 2.734E+00, ( -6)-> 4.655E+00
(-8)-> 8.568E+00, (-10)-> 1.656E+01, (-12)-> 3.295E+01, (-14)-> 6.665E+01
TDDFT triplet excitation energies (at most 20 of them are printed),
and corresponding total energies.
Excit# (Ha) and (eV) total energy (Ha) major contributions
1 4.96899E-01 1.35213E+01 -1.971966E+00 0.99( 1-> 2) 0.00( 1-> 7)
2 8.67102E-01 2.35950E+01 -1.601762E+00 0.99( 1-> 3) 0.00( 1-> 9)
3 8.84458E-01 2.40673E+01 -1.584406E+00 0.66( 1-> 5) 0.33( 1-> 4)
4 8.84459E-01 2.40673E+01 -1.584406E+00 0.66( 1-> 4) 0.33( 1-> 5)
5 1.01343E+00 2.75769E+01 -1.455430E+00 0.95( 1-> 6) 0.05( 1-> 7)
6 1.02808E+00 2.79754E+01 -1.440787E+00 0.94( 1-> 7) 0.05( 1-> 6)
7 1.04883E+00 2.85400E+01 -1.420037E+00 1.00( 1-> 8) 0.00( 1-> 16)
8 1.10119E+00 2.99649E+01 -1.367676E+00 0.99( 1-> 9) 0.01( 1-> 7)
9 1.14296E+00 3.11014E+01 -1.325909E+00 0.62( 1-> 11) 0.36( 1-> 10)
10 1.14296E+00 3.11014E+01 -1.325908E+00 0.62( 1-> 10) 0.36( 1-> 11)
11 1.16537E+00 3.17112E+01 -1.303499E+00 0.71( 1-> 12) 0.26( 1-> 13)
12 1.16537E+00 3.17112E+01 -1.303498E+00 0.71( 1-> 13) 0.26( 1-> 12)
13 1.20390E+00 3.27597E+01 -1.264966E+00 1.00( 1-> 14) 0.00( 1-> 17)
14 1.21151E+00 3.29670E+01 -1.257350E+00 1.00( 1-> 15) 0.00( 1-> 16)
15 1.22525E+00 3.33408E+01 -1.243613E+00 0.95( 1-> 17) 0.05( 1-> 20)
16 1.22947E+00 3.34556E+01 -1.239392E+00 1.00( 1-> 16) 0.00( 1-> 15)
17 1.24185E+00 3.37924E+01 -1.227016E+00 0.77( 1-> 19) 0.23( 1-> 18)
18 1.24185E+00 3.37924E+01 -1.227016E+00 0.77( 1-> 18) 0.23( 1-> 19)
19 1.24320E+00 3.38292E+01 -1.225665E+00 0.95( 1-> 20) 0.05( 1-> 17)
Oscillator strengths : (elements smaller than 1.e-6 are set to zero)
Excit# (Ha) Average XX YY ZZ XY XZ YZ
1 4.96899E-01 4.225E-01 1.267E+00 0.000E+00 0.000E+00 2.30E-06 0.00E+00 0.00E+00
2 8.67102E-01 3.478E-02 1.044E-01 0.000E+00 0.000E+00 1.14E-06 0.00E+00 0.00E+00
3 8.84458E-01 3.676E-01 0.000E+00 2.225E-01 8.804E-01 0.00E+00 0.00E+00 -4.43E-01
4 8.84459E-01 3.676E-01 0.000E+00 8.804E-01 2.225E-01 0.00E+00 0.00E+00 4.43E-01
5 1.01343E+00 3.122E-03 9.365E-03 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00
6 1.02808E+00 3.496E-03 1.049E-02 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00
7 1.04883E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00
8 1.10119E+00 2.737E-02 8.211E-02 0.000E+00 0.000E+00 0.00E+00 -1.19E-06 0.00E+00
9 1.14296E+00 2.254E-02 0.000E+00 6.295E-02 4.665E-03 0.00E+00 0.00E+00 1.71E-02
10 1.14296E+00 2.254E-02 0.000E+00 4.665E-03 6.295E-02 0.00E+00 0.00E+00 -1.71E-02
11 1.16537E+00 2.847E-02 0.000E+00 5.364E-03 8.004E-02 0.00E+00 -1.33E-06 2.07E-02
12 1.16537E+00 2.847E-02 0.000E+00 8.004E-02 5.363E-03 3.07E-06 0.00E+00 -2.07E-02
13 1.20390E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00
14 1.21151E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00
15 1.22525E+00 1.399E-03 4.196E-03 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00
16 1.22947E+00 0.000E+00 0.000E+00 0.000E+00 0.000E+00 0.00E+00 0.00E+00 0.00E+00
17 1.24185E+00 4.249E-03 0.000E+00 6.362E-03 6.384E-03 -5.02E-06 5.03E-06 -6.37E-03
18 1.24185E+00 4.248E-03 0.000E+00 6.384E-03 6.362E-03 0.00E+00 0.00E+00 6.37E-03
19 1.24320E+00 4.987E-03 1.496E-02 0.000E+00 0.000E+00 1.69E-06 -2.71E-06 0.00E+00
Sum of osc. strength : 1.343377E+00
--- !ResultsGS
iteration_state: {dtset: 2, }
comment : Summary of ground state results
lattice_vectors:
- [ 12.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 10.0000000, ]
lattice_lengths: [ 12.00000, 10.00000, 10.00000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 1.2000000E+03
convergence: {deltae: 0.000E+00, res2: 0.000E+00, residm: 9.431E-10, diffor: 0.000E+00, }
etotal : -2.46886422E+00
entropy : 0.00000000E+00
fermie : -8.41187493E-01
cartesian_stress_tensor: null
pressure_GPa: null
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, He]
- [ 1.6667E-01, 0.0000E+00, 0.0000E+00, H]
cartesian_forces: null
force_length_stats: {min: null, max: null, mean: null, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.80406349
2 2.00000 0.93296351
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 43.834E-11; max= 94.310E-11
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.166666666667 0.000000000000 0.000000000000
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 1.05835441718000 0.00000000000000 0.00000000000000
length scales= 12.000000000000 10.000000000000 10.000000000000 bohr
= 6.350126503080 5.291772085900 5.291772085900 angstroms
prteigrs : about to open file t54o_DS2_EIG
Eigenvalues (hartree) for nkpt= 1 k points:
kpt# 1, nband= 20, wtk= 1.00000, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.84119 -0.23131 0.04090 0.07517 0.07517 0.17601 0.19930 0.20860
0.27392 0.30779 0.30779 0.33066 0.33066 0.36508 0.37052 0.38866
0.39109 0.40162 0.40162 0.41022
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.2000000000E+01 1.0000000000E+01 1.0000000000E+01 Bohr
amu 4.00260200E+00 1.00794000E+00
boxcenter 0.00000000E+00 0.00000000E+00 0.00000000E+00
cellcharge 1.00000000E+00
diecut1 2.20000000E+00 Hartree
diecut2 3.60000000E+01 Hartree
diemac 1.00000000E+00
diemix 5.00000000E-01
ecut 9.00000000E+00 Hartree
etotal1 -2.4688642225E+00
fcart1 3.7830754134E-02 -0.0000000000E+00 -0.0000000000E+00
-3.7830754134E-02 -0.0000000000E+00 -0.0000000000E+00
- fftalg 512
getden1 0
getden2 1
getwfk1 0
getwfk2 1
iscf1 7
iscf2 -1
istwfk 2
ixc 20
jdtset 1 2
kptnrm 4.00000000E+00
kptopt 0
P mkmem 1
natom 2
nband1 1
nband2 20
ndtset 2
ngfft 36 30 30
nkpt 1
nstep 25
nsym 8
ntypat 2
occ1 2.000000
occ2 2.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
0.000000 0.000000
spgroup 99
strten1 5.3563297661E-04 4.8987647530E-04 4.8987647530E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
1 0 0 0 0 1 0 1 0 1 0 0 0 0 1 0 -1 0
1 0 0 0 0 -1 0 -1 0 1 0 0 0 0 -1 0 1 0
tolwfr1 1.00000000E-22
tolwfr2 1.00000000E-09
typat 1 2
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.0583544172E+00 0.0000000000E+00 0.0000000000E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
2.0000000000E+00 0.0000000000E+00 0.0000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
1.6666666667E-01 0.0000000000E+00 0.0000000000E+00
znucl 2.00000 1.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] 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= 0.7 wall= 0.8
================================================================================
Calculation completed.
.Delivered 17 WARNINGs and 13 COMMENTs to log file.
+Overall time at end (sec) : cpu= 0.7 wall= 0.8
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