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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 19h11 )
- input file -> /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/TestBot_MPI1/v67mbpt_t03/t03.abi
- output file -> t03.abo
- root for input files -> t03i
- root for output files -> t03o
DATASET 1 : space group P4/m m m (#123); 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 = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 20 mffmem = 1 mkmem = 5
mpw = 333 nfft = 5760 nkpt = 5
================================================================================
P This job should need less than 2.705 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.510 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 2 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 2.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 20 mffmem = 1 mkmem = 5
mpw = 333 nfft = 5760 nkpt = 5
================================================================================
P This job should need less than 2.705 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.510 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 3 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 3.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 20 mffmem = 1 mkmem = 5
mpw = 333 nfft = 5760 nkpt = 5
================================================================================
P This job should need less than 2.705 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.510 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 4 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 4.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 20 mffmem = 1 mkmem = 5
mpw = 333 nfft = 5760 nkpt = 5
================================================================================
P This job should need less than 2.705 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.510 Mbytes ; DEN or POT disk file : 0.046 Mbytes.
================================================================================
DATASET 5 : space group P4/m m m (#123); Bravais tP (primitive tetrag.)
================================================================================
Values of the parameters that define the memory need for DATASET 5.
intxc = 0 ionmov = 0 iscf = 7 lmnmax = 1
lnmax = 1 mgfft = 24 mpssoang = 1 mqgrid = 3001
natom = 2 nloc_mem = 1 nspden = 1 nspinor = 1
nsppol = 1 nsym = 16 n1xccc = 0 ntypat = 1
occopt = 1 xclevel = 2
- mband = 20 mffmem = 1 mkmem = 5
mpw = 333 nfft = 5760 nkpt = 5
================================================================================
P This job should need less than 2.705 Mbytes of memory.
Rough estimation (10% accuracy) of disk space for files :
_ WF disk file : 0.510 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 1.0000000000E+01 1.0000000000E+01 4.5000000000E+00 Bohr
amu 1.00794000E+00
bdgw 1 2
ecut 6.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 3.00000000E+00 Hartree
ecuteps3 0.00000000E+00 Hartree
ecuteps4 0.00000000E+00 Hartree
ecuteps5 0.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 3.00000000E+00 Hartree
ecutsigx4 3.00000000E+00 Hartree
ecutsigx5 3.00000000E+00 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 6.00000000E+00 Hartree
ecutwfn3 6.00000000E+00 Hartree
ecutwfn4 6.00000000E+00 Hartree
ecutwfn5 6.00000000E+00 Hartree
enunit 2
- fftalg 512
getscr1 0
getscr2 0
getscr3 2
getscr4 0
getscr5 0
getsuscep1 0
getsuscep2 0
getsuscep3 0
getsuscep4 2
getsuscep5 2
getwfk1 0
getwfk2 -1
getwfk3 1
getwfk4 1
getwfk5 1
gw_nqlwl1 0
gw_nqlwl2 1
gw_nqlwl3 0
gw_nqlwl4 0
gw_nqlwl5 0
gw_qlwl2 0.00000000E+00 0.00000000E+00 1.00000000E-05
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 3
gw_icutcoul4 1
gw_icutcoul5 1
istwfk 1 0 0 0 1
ixc 23
jdtset 1 2 3 4 5
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.25000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 3.75000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
kptrlatt 1 0 0 0 1 0 0 0 8
kptrlen 3.60000000E+01
P mkmem 5
natom 2
nband 20
ndtset 5
ngfft 24 24 10
nkpt 5
nkptgw 1
npweps1 0
npweps2 119
npweps3 0
npweps4 0
npweps5 0
npwsigx1 0
npwsigx2 0
npwsigx3 119
npwsigx4 119
npwsigx5 119
npwwfn1 0
npwwfn2 333
npwwfn3 333
npwwfn4 333
npwwfn5 333
nstep 50
nsym 16
ntypat 1
occ 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
optdriver1 0
optdriver2 3
optdriver3 4
optdriver4 4
optdriver5 4
prtsuscep1 0
prtsuscep2 1
prtsuscep3 0
prtsuscep4 0
prtsuscep5 0
rcut1 0.00000000E+00 Bohr
rcut2 0.00000000E+00 Bohr
rcut3 0.00000000E+00 Bohr
rcut4 0.00000000E+00 Bohr
rcut5 5.00000000E+00 Bohr
spgroup 123
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
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 -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 1 0 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4444444
0.0000000 0.0000000 0.4444444 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4444444
0.0000000 0.0000000 0.4444444 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4444444
0.0000000 0.0000000 0.4444444 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4444444
0.0000000 0.0000000 0.4444444 0.0000000 0.0000000 0.0000000
tolwfr1 1.00000000E-06
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
typat 1 1
vcutgeo1 0.0000000 0.0000000 0.0000000
vcutgeo2 0.0000000 0.0000000 0.0000000
vcutgeo3 0.0000000 0.0000000 0.0000000
vcutgeo4 0.0000000 0.0000000 1.0000000
vcutgeo5 0.0000000 0.0000000 -4.0000000
wtk 0.12500 0.25000 0.25000 0.25000 0.12500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0583544172E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 4.4444444444E-01
znucl 1.00000
================================================================================
chkinp: Checking input parameters for consistency, jdtset= 1.
chkinp: Checking input parameters for consistency, jdtset= 2.
chkinp: Checking input parameters for consistency, jdtset= 3.
chkinp: Checking input parameters for consistency, jdtset= 4.
chkinp: Checking input parameters for consistency, jdtset= 5.
================================================================================
== DATASET 1 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 1, }
dimensions: {natom: 2, nkpt: 5, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 333, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 0, ionmov: 0, optcell: 0, iscf: 7, paral_kgb: 0, }
...
Exchange-correlation functional for the present dataset will be:
GGA: Wu Cohen functional - ixc=23
Citation for XC functional:
Z. Wu and R. E. Cohen, PRB 73, 235116 (2006)
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 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 4.5000000 G(3)= 0.0000000 0.0000000 0.2222222
Unit cell volume ucvol= 4.5000000E+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= 24 24 10
ecut(hartree)= 6.000 => boxcut(ratio)= 2.01533
--- Pseudopotential description ------------------------------------------------
- pspini: atom type 1 psp file is /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/01h_WC.fhi
- pspatm: opening atomic psp file /home/buildbot/ABINIT3/eos_gnu_13.2_mpich/trunk_merge-10.0/tests/Pspdir/01h_WC.fhi
- OPIUM generated H potential
- 1.00000 1.00000 70427 znucl, zion, pspdat
6 23 0 0 1045 0.00000 pspcod,pspxc,lmax,lloc,mmax,r2well
0.00000000000000 0.00000000000000 0.00000000000000 rchrg,fchrg,qchrg
1.013085 amesh (Hamman grid)
Note: local psp for atom with Z= 1.0
pspatm : epsatm= -0.01219614
--- l ekb(1:nproj) -->
pspatm: atomic psp has been read and splines computed
-4.87845523E-02 ecore*ucvol(ha*bohr**3)
--------------------------------------------------------------------------------
_setup2: Arith. and geom. avg. npw (full set) are 322.875 322.842
================================================================================
--- !BeginCycle
iteration_state: {dtset: 1, }
solver: {iscf: 7, nstep: 50, nline: 4, wfoptalg: 0, }
tolerances: {tolwfr: 1.00E-06, }
...
iter Etot(hartree) deltaE(h) residm vres2
ETOT 1 -1.0790211132175 -1.079E+00 4.551E-03 3.115E+00
ETOT 2 -1.0793062105143 -2.851E-04 2.195E-04 2.820E-01
ETOT 3 -1.0793241610146 -1.795E-05 1.302E-04 7.954E-02
ETOT 4 -1.0793328599624 -8.699E-06 3.320E-05 2.973E-02
ETOT 5 -1.0793368248740 -3.965E-06 1.595E-05 4.685E-03
ETOT 6 -1.0793373206917 -4.958E-07 5.442E-06 8.246E-04
ETOT 7 -1.0793373407619 -2.007E-08 1.381E-05 6.344E-05
ETOT 8 -1.0793373408517 -8.978E-11 7.656E-06 2.309E-05
ETOT 9 -1.0793373410865 -2.348E-10 1.835E-05 6.275E-07
ETOT 10 -1.0793373410870 -5.520E-13 9.529E-06 1.264E-09
ETOT 11 -1.0793373410873 -2.554E-13 2.167E-05 8.423E-10
ETOT 12 -1.0793373410874 -1.408E-13 1.055E-05 6.805E-12
ETOT 13 -1.0793373410875 -8.393E-14 2.276E-05 2.746E-14
ETOT 14 -1.0793373410875 4.885E-15 1.040E-05 3.494E-15
ETOT 15 -1.0793373410875 -2.887E-14 2.131E-05 4.259E-16
ETOT 16 -1.0793373410875 -3.109E-15 9.187E-06 1.819E-15
ETOT 17 -1.0793373410876 -4.752E-14 1.802E-05 4.701E-16
ETOT 18 -1.0793373410876 -7.105E-15 7.402E-06 1.219E-15
ETOT 19 -1.0793373410876 -2.887E-15 1.402E-05 2.490E-16
ETOT 20 -1.0793373410876 1.887E-14 5.553E-06 2.503E-15
ETOT 21 -1.0793373410876 -3.419E-14 1.026E-05 1.459E-15
ETOT 22 -1.0793373410876 -4.885E-15 3.958E-06 4.238E-15
ETOT 23 -1.0793373410876 -1.288E-14 7.187E-06 4.148E-15
ETOT 24 -1.0793373410876 -2.220E-15 2.725E-06 4.292E-16
ETOT 25 -1.0793373410876 8.216E-15 4.894E-06 1.324E-15
ETOT 26 -1.0793373410876 -2.287E-14 1.835E-06 1.105E-15
ETOT 27 -1.0793373410876 -2.620E-14 3.273E-06 6.031E-16
ETOT 28 -1.0793373410876 1.577E-14 1.219E-06 5.678E-16
ETOT 29 -1.0793373410876 -8.216E-15 2.166E-06 7.512E-16
ETOT 30 -1.0793373410876 3.375E-14 9.565E-07 5.725E-16
At SCF step 30 max residual= 9.57E-07 < tolwfr= 1.00E-06 =>converged.
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01963508E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.01963508E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.89009533E-04 sigma(2 1)= 0.00000000E+00
--- !ResultsGS
iteration_state: {dtset: 1, }
comment : Summary of ground state results
lattice_vectors:
- [ 10.0000000, 0.0000000, 0.0000000, ]
- [ 0.0000000, 10.0000000, 0.0000000, ]
- [ 0.0000000, 0.0000000, 4.5000000, ]
lattice_lengths: [ 10.00000, 10.00000, 4.50000, ]
lattice_angles: [ 90.000, 90.000, 90.000, ] # degrees, (23, 13, 12)
lattice_volume: 4.5000000E+02
convergence: {deltae: 3.375E-14, res2: 5.725E-16, residm: 9.565E-07, diffor: null, }
etotal : -1.07933734E+00
entropy : 0.00000000E+00
fermie : -2.00764076E-01
cartesian_stress_tensor: # hartree/bohr^3
- [ 1.01963508E-04, 0.00000000E+00, 0.00000000E+00, ]
- [ 0.00000000E+00, 1.01963508E-04, 0.00000000E+00, ]
- [ 0.00000000E+00, 0.00000000E+00, 2.89009533E-04, ]
pressure_GPa: -4.8342E+00
xred :
- [ 0.0000E+00, 0.0000E+00, 0.0000E+00, H]
- [ 0.0000E+00, 0.0000E+00, 4.4444E-01, H]
cartesian_forces: # hartree/bohr
- [ -0.00000000E+00, -0.00000000E+00, 4.97292859E-02, ]
- [ -0.00000000E+00, -0.00000000E+00, -4.97292859E-02, ]
force_length_stats: {min: 4.97292859E-02, max: 4.97292859E-02, mean: 4.97292859E-02, }
...
Integrated electronic density in atomic spheres:
------------------------------------------------
Atom Sphere_radius Integrated_density
1 2.00000 1.30538855
2 2.00000 1.26022953
================================================================================
----iterations are completed or convergence reached----
Mean square residual over all n,k,spin= 30.900E-08; max= 95.652E-08
reduced coordinates (array xred) for 2 atoms
0.000000000000 0.000000000000 0.000000000000
0.000000000000 0.000000000000 0.444444444444
rms dE/dt= 1.2920E-01; max dE/dt= 2.2378E-01; dE/dt below (all hartree)
1 0.000000000000 0.000000000000 -0.223781786681
2 0.000000000000 0.000000000000 0.223781786681
cartesian coordinates (angstrom) at end:
1 0.00000000000000 0.00000000000000 0.00000000000000
2 0.00000000000000 0.00000000000000 1.05835441718000
cartesian forces (hartree/bohr) at end:
1 -0.00000000000000 -0.00000000000000 0.04972928592922
2 -0.00000000000000 -0.00000000000000 -0.04972928592922
frms,max,avg= 2.8711217E-02 4.9729286E-02 0.000E+00 0.000E+00 0.000E+00 h/b
cartesian forces (eV/Angstrom) at end:
1 -0.00000000000000 -0.00000000000000 2.55718248355635
2 -0.00000000000000 -0.00000000000000 -2.55718248355635
frms,max,avg= 1.4763900E+00 2.5571825E+00 0.000E+00 0.000E+00 0.000E+00 e/A
length scales= 10.000000000000 10.000000000000 4.500000000000 bohr
= 5.291772085900 5.291772085900 2.381297438655 angstroms
prteigrs : about to open file t03o_DS1_EIG
Fermi (or HOMO) energy (hartree) = -0.20076 Average Vxc (hartree)= -0.11019
Eigenvalues (hartree) for nkpt= 5 k points:
kpt# 1, nband= 20, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-0.40556 0.00874 0.07974 0.07974 0.14450 0.27787 0.30313 0.30313
0.31423 0.44384 0.58548 0.65208 0.65208 0.68710 0.70347 0.84683
0.86262 0.86262 0.87460 0.92372
prteigrs : prtvol=0 or 1, do not print more k-points.
Fermi (or HOMO) energy (eV) = -5.46307 Average Vxc (eV)= -2.99855
Eigenvalues ( eV ) for nkpt= 5 k points:
kpt# 1, nband= 20, wtk= 0.12500, kpt= 0.0000 0.0000 0.0000 (reduced coord)
-11.03581 0.23795 2.16996 2.16996 3.93210 7.56122 8.24847 8.24847
8.55070 12.07752 15.93176 17.74409 17.74410 18.69693 19.14243 23.04343
23.47295 23.47303 23.79897 25.13562
prteigrs : prtvol=0 or 1, do not print more k-points.
--- !EnergyTerms
iteration_state : {dtset: 1, }
comment : Components of total free energy in Hartree
kinetic : 8.38373251348389E-01
hartree : 6.70491698368018E-01
xc : -5.99145274237764E-01
Ewald energy : 6.96272876382725E-02
psp_core : -1.08410116146500E-04
local_psp : -2.05857589408838E+00
non_local_psp : 0.00000000000000E+00
total_energy : -1.07933734108761E+00
total_energy_eV : -2.93702627027666E+01
band_energy : -6.56204198404697E-01
...
Cartesian components of stress tensor (hartree/bohr^3)
sigma(1 1)= 1.01963508E-04 sigma(3 2)= 0.00000000E+00
sigma(2 2)= 1.01963508E-04 sigma(3 1)= 0.00000000E+00
sigma(3 3)= 2.89009533E-04 sigma(2 1)= 0.00000000E+00
-Cartesian components of stress tensor (GPa) [Pressure= -4.8342E+00 GPa]
- sigma(1 1)= 2.99986948E+00 sigma(3 2)= 0.00000000E+00
- sigma(2 2)= 2.99986948E+00 sigma(3 1)= 0.00000000E+00
- sigma(3 3)= 8.50295259E+00 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: 5, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 333, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 3, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
Exchange-correlation functional for the present dataset will be:
GGA: Wu Cohen functional - ixc=23
Citation for XC functional:
Z. Wu and R. E. Cohen, PRB 73, 235116 (2006)
SCREENING: Calculation of the susceptibility and dielectric matrices
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 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 4.5000000 G(3)= 0.0000000 0.0000000 0.2222222
Unit cell volume ucvol= 4.5000000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 5
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 0.00000000E+00 0.00000000E+00 1.25000000E-01 0.25000
3) 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.25000
4) 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.25000
5) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.12500
Together with 16 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for the screening function ====
Number of points in the irreducible wedge : 5
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 0.00000000E+00 0.00000000E+00 1.25000000E-01 0.25000
3) 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.25000
4) 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.25000
5) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.12500
Together with 16 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 9
total number of points = 3600
- screening: taking advantage of time-reversal symmetry
- Maximum band index for partially occupied states nbvw = 1
- Remaining bands to be divided among processors nbcw = 19
- Number of bands treated by each node ~19
Number of electrons calculated from density = 2.0000; Expected = 2.0000
average of density, n = 0.004444
r_s = 3.7731
omega_plasma = 6.4308 [eV]
calculating chi0 at frequencies [eV] :
1 0.000000E+00 0.000000E+00
2 0.000000E+00 6.430790E+00
--------------------------------------------------------------------------------
q-point number 1 q = ( 0.000000, 0.000000, 0.000000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 -0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000
2 0.000 -2.009 1.155 -0.150 -0.164 -1.576 0.772 0.786 -1.590
0.000 0.000 -0.000 0.005 -0.005 0.004 -0.004 0.004 -0.004
chi0(G,G') at the 2 th omega 0.0000 6.4308 [eV]
1 2 3 4 5 6 7 8 9
1 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
2 0.000 -1.660 0.965 -0.108 -0.121 -1.304 0.660 0.673 -1.317
0.000 0.000 0.000 0.005 -0.005 0.004 -0.004 0.004 -0.004
For q-point: 0.000000 0.000000 0.000010
dielectric constant = 11.4096
dielectric constant without local fields = 14.4879
Average fulfillment of the sum rule on Im[epsilon] for q-point 1 : 66.58 [%]
Heads and wings of the symmetrical epsilon^-1(G,G')
Upper and lower wings at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
0.088 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.088 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
-0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
Upper and lower wings at the 2 th omega 0.0000 6.4308 [eV]
1 2 3 4 5 6 7 8 9
0.434 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 -0.000 0.000
1 2 3 4 5 6 7 8 9
0.434 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 -0.000
--------------------------------------------------------------------------------
q-point number 2 q = ( 0.000000, 0.000000, 0.125000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -2.118 -1.774 -1.774 -1.774 -1.774 -1.507 -1.507 -1.507 -1.507
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 -1.774 -3.465 -0.347 -1.634 -1.645 -2.816 -0.500 -0.489 -2.828
0.000 0.000 0.000 0.004 -0.004 0.004 -0.003 0.004 -0.004
chi0(G,G') at the 2 th omega 0.0000 6.4308 [eV]
1 2 3 4 5 6 7 8 9
1 -0.694 -0.581 -0.581 -0.581 -0.581 -0.494 -0.494 -0.494 -0.494
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
2 -0.581 -2.117 0.461 -0.592 -0.602 -1.695 0.237 0.248 -1.706
0.000 0.000 0.000 0.004 -0.004 0.003 -0.003 0.003 -0.003
Average fulfillment of the sum rule on Im[epsilon] for q-point 2 : 95.05 [%]
--------------------------------------------------------------------------------
q-point number 3 q = ( 0.000000, 0.000000, 0.250000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.373 -2.824 -2.824 -2.824 -2.824 -2.400 -2.400 -2.400 -2.400
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000
2 -2.824 -4.258 -1.277 -2.506 -2.518 -3.493 -1.283 -1.268 -3.508
0.000 0.000 0.000 0.002 -0.002 0.002 -0.002 0.002 -0.002
chi0(G,G') at the 2 th omega 0.0000 6.4308 [eV]
1 2 3 4 5 6 7 8 9
1 -1.829 -1.531 -1.531 -1.531 -1.531 -1.301 -1.302 -1.301 -1.302
0.000 -0.000 0.000 -0.000 0.000 -0.000 0.000 0.000 0.000
2 -1.531 -2.829 -0.381 -1.379 -1.391 -2.303 -0.472 -0.458 -2.317
0.000 0.000 0.000 0.002 -0.002 0.002 -0.002 0.002 -0.002
Average fulfillment of the sum rule on Im[epsilon] for q-point 3 : 84.28 [%]
--------------------------------------------------------------------------------
q-point number 4 q = ( 0.000000, 0.000000, 0.375000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -3.884 -3.251 -3.251 -3.251 -3.251 -2.763 -2.762 -2.762 -2.762
0.000 0.000 -0.000 0.000 -0.000 0.001 -0.001 -0.000 0.000
2 -3.251 -4.465 -1.712 -2.854 -2.869 -3.676 -1.646 -1.627 -3.694
-0.000 0.000 -0.001 0.002 -0.002 0.002 -0.002 0.001 -0.002
chi0(G,G') at the 2 th omega 0.0000 6.4308 [eV]
1 2 3 4 5 6 7 8 9
1 -2.650 -2.217 -2.217 -2.217 -2.217 -1.884 -1.883 -1.883 -1.883
0.000 0.000 -0.000 0.000 -0.000 0.001 -0.001 -0.000 0.000
2 -2.217 -3.274 -1.020 -1.945 -1.960 -2.686 -1.011 -0.992 -2.704
-0.000 0.000 -0.000 0.002 -0.002 0.002 -0.002 0.001 -0.002
Average fulfillment of the sum rule on Im[epsilon] for q-point 4 : 74.55 [%]
--------------------------------------------------------------------------------
q-point number 5 q = ( 0.000000, 0.000000, 0.500000) [r.l.u.]
--------------------------------------------------------------------------------
chi0(G,G') at the 1 th omega 0.0000 0.0000 [eV]
1 2 3 4 5 6 7 8 9
1 -4.246 -3.551 -3.551 -3.550 -3.551 -3.014 -3.016 -3.014 -3.015
0.000 -0.001 0.001 -0.001 0.001 -0.002 0.002 0.000 -0.000
2 -3.551 -4.475 -2.089 -3.088 -3.103 -3.696 -1.948 -1.928 -3.715
0.001 0.000 0.001 0.002 -0.001 0.000 0.000 0.001 -0.001
chi0(G,G') at the 2 th omega 0.0000 6.4308 [eV]
1 2 3 4 5 6 7 8 9
1 -3.193 -2.669 -2.669 -2.668 -2.669 -2.265 -2.267 -2.265 -2.266
0.000 -0.001 0.001 -0.001 0.001 -0.002 0.002 0.000 -0.000
2 -2.669 -3.463 -1.498 -2.313 -2.328 -2.855 -1.406 -1.387 -2.874
0.001 0.000 0.001 0.001 -0.001 0.000 0.000 0.001 -0.001
Average fulfillment of the sum rule on Im[epsilon] for q-point 5 : 70.72 [%]
================================================================================
== DATASET 3 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 3, }
dimensions: {natom: 2, nkpt: 5, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 333, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getscr/=0, take file _SCR from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
GGA: Wu Cohen functional - ixc=23
Citation for XC functional:
Z. Wu and R. E. Cohen, PRB 73, 235116 (2006)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 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 4.5000000 G(3)= 0.0000000 0.0000000 0.2222222
Unit cell volume ucvol= 4.5000000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 5
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 0.00000000E+00 0.00000000E+00 1.25000000E-01 0.25000
3) 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.25000
4) 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.25000
5) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.12500
Together with 16 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 5
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 0.00000000E+00 0.00000000E+00 1.25000000E-01 0.25000
3) 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.25000
4) 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.25000
5) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.12500
Together with 16 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
setmesh: FFT mesh size selected = 20x 20x 9
total number of points = 3600
Number of electrons calculated from density = 2.0000; Expected = 2.0000
average of density, n = 0.004444
r_s = 3.7731
omega_plasma = 6.4308 [eV]
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.1367 [eV], located at k-point : 0.0000 0.0000 0.5000
Fundamental gap = 2.1367 [eV], Top of valence bands at : 0.0000 0.0000 0.5000
Bottom of conduction at : 0.0000 0.0000 0.5000
SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 119
number of plane-waves for SigmaC and W 119
number of plane-waves for wavefunctions 333
number of bands 20
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 5
number of q-points in IBZ 5
number of symmetry operations 16
number of k-points in BZ 8
number of q-points in BZ 8
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 119
dimension of the eps^-1 matrix used 119
number of plane-waves for wavefunctions 333
number of bands 20
number of q-points in IBZ 5
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
--- !SelfEnergy_ee
iteration_state: {dtset: 3, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 11.274
QP_gap : 11.831
Delta_QP_KS: 0.557
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -11.036 -10.445 -20.105 6.329 0.545 -0.835 -12.260 -1.815 -12.851
2 0.238 -2.369 -0.481 -3.682 0.701 -0.427 -3.627 -1.258 -1.020
...
================================================================================
== DATASET 4 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 4, }
dimensions: {natom: 2, nkpt: 5, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 333, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getsus/=0, take file _SUS from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
GGA: Wu Cohen functional - ixc=23
Citation for XC functional:
Z. Wu and R. E. Cohen, PRB 73, 235116 (2006)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 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 4.5000000 G(3)= 0.0000000 0.0000000 0.2222222
Unit cell volume ucvol= 4.5000000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 5
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 0.00000000E+00 0.00000000E+00 1.25000000E-01 0.25000
3) 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.25000
4) 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.25000
5) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.12500
Together with 16 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 5
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 0.00000000E+00 0.00000000E+00 1.25000000E-01 0.25000
3) 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.25000
4) 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.25000
5) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.12500
Together with 16 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
=== Cylindrical cutoff ===
Cutoff radius ............... 0.0000 [Bohr]
Axis parallel to direction... 3
Passing through point ....... 0.00 0.00 0.00 (r.l.u)
Infinite length .......
q-points for optical limit: 1
1) 0.000010 0.000020 0.000030
setmesh: FFT mesh size selected = 20x 20x 9
total number of points = 3600
Number of electrons calculated from density = 2.0000; Expected = 2.0000
average of density, n = 0.004444
r_s = 3.7731
omega_plasma = 6.4308 [eV]
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 1.0000
dielectric constant without local fields = 1.0000
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.1367 [eV], located at k-point : 0.0000 0.0000 0.5000
Fundamental gap = 2.1367 [eV], Top of valence bands at : 0.0000 0.0000 0.5000
Bottom of conduction at : 0.0000 0.0000 0.5000
SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 119
number of plane-waves for SigmaC and W 119
number of plane-waves for wavefunctions 333
number of bands 20
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 5
number of q-points in IBZ 5
number of symmetry operations 16
number of k-points in BZ 8
number of q-points in BZ 8
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 119
dimension of the eps^-1 matrix used 119
number of plane-waves for wavefunctions 333
number of bands 20
number of q-points in IBZ 5
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
--- !SelfEnergy_ee
iteration_state: {dtset: 4, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 11.274
QP_gap : 13.714
Delta_QP_KS: 2.440
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -11.036 -10.445 -14.867 2.723 0.701 -0.428 -11.635 -1.190 -12.225
2 0.238 -2.369 -0.505 -0.542 0.946 -0.057 -1.118 1.250 1.488
...
================================================================================
== DATASET 5 ==================================================================
- mpi_nproc: 1, omp_nthreads: -1 (-1 if OMP is not activated)
--- !DatasetInfo
iteration_state: {dtset: 5, }
dimensions: {natom: 2, nkpt: 5, mband: 20, nsppol: 1, nspinor: 1, nspden: 1, mpw: 333, }
cutoff_energies: {ecut: 6.0, pawecutdg: -1.0, }
electrons: {nelect: 2.00000000E+00, charge: 0.00000000E+00, occopt: 1.00000000E+00, tsmear: 1.00000000E-02, }
meta: {optdriver: 4, gwcalctyp: 0, }
...
mkfilename : getwfk/=0, take file _WFK from output of DATASET 1.
mkfilename : getsus/=0, take file _SUS from output of DATASET 2.
Exchange-correlation functional for the present dataset will be:
GGA: Wu Cohen functional - ixc=23
Citation for XC functional:
Z. Wu and R. E. Cohen, PRB 73, 235116 (2006)
SIGMA: Calculation of the GW corrections
Based on a program developped by R.W. Godby, V. Olevano, G. Onida, and L. Reining.
Incorporated in ABINIT by V. Olevano, G.-M. Rignanese, and M. Torrent.
.Using double precision arithmetic ; gwpc = 8
Real(R)+Recip(G) space primitive vectors, cartesian coordinates (Bohr,Bohr^-1):
R(1)= 10.0000000 0.0000000 0.0000000 G(1)= 0.1000000 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 4.5000000 G(3)= 0.0000000 0.0000000 0.2222222
Unit cell volume ucvol= 4.5000000E+02 bohr^3
Angles (23,13,12)= 9.00000000E+01 9.00000000E+01 9.00000000E+01 degrees
--------------------------------------------------------------------------------
==== K-mesh for the wavefunctions ====
Number of points in the irreducible wedge : 5
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 0.00000000E+00 0.00000000E+00 1.25000000E-01 0.25000
3) 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.25000
4) 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.25000
5) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.12500
Together with 16 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
==== Q-mesh for screening function ====
Number of points in the irreducible wedge : 5
Reduced coordinates and weights :
1) 0.00000000E+00 0.00000000E+00 0.00000000E+00 0.12500
2) 0.00000000E+00 0.00000000E+00 1.25000000E-01 0.25000
3) 0.00000000E+00 0.00000000E+00 2.50000000E-01 0.25000
4) 0.00000000E+00 0.00000000E+00 3.75000000E-01 0.25000
5) 0.00000000E+00 0.00000000E+00 5.00000000E-01 0.12500
Together with 16 symmetry operations and time-reversal symmetry
yields 8 points in the full Brillouin Zone.
=== Cylindrical cutoff ===
Cutoff radius ............... 5.0000 [Bohr]
Axis parallel to direction... 3
Passing through point ....... 0.00 0.00 0.00 (r.l.u)
Finite length of ....... 18.00000 [Bohr]
q-points for optical limit: 1
1) 0.000010 0.000020 0.000030
setmesh: FFT mesh size selected = 20x 20x 9
total number of points = 3600
Number of electrons calculated from density = 2.0000; Expected = 2.0000
average of density, n = 0.004444
r_s = 3.7731
omega_plasma = 6.4308 [eV]
For q-point: 0.000010 0.000020 0.000030
dielectric constant = 1.0000
dielectric constant without local fields = 1.0000
=== KS Band Gaps ===
>>>> For spin 1
Minimum direct gap = 2.1367 [eV], located at k-point : 0.0000 0.0000 0.5000
Fundamental gap = 2.1367 [eV], Top of valence bands at : 0.0000 0.0000 0.5000
Bottom of conduction at : 0.0000 0.0000 0.5000
SIGMA fundamental parameters:
PLASMON POLE MODEL 1
number of plane-waves for SigmaX 119
number of plane-waves for SigmaC and W 119
number of plane-waves for wavefunctions 333
number of bands 20
number of independent spin polarizations 1
number of spinorial components 1
number of k-points in IBZ 5
number of q-points in IBZ 5
number of symmetry operations 16
number of k-points in BZ 8
number of q-points in BZ 8
number of frequencies for dSigma/dE 9
frequency step for dSigma/dE [eV] 0.25
number of omega for Sigma on real axis 0
max omega for Sigma on real axis [eV] 0.00
zcut for avoiding poles [eV] 0.10
EPSILON^-1 parameters (SCR file):
dimension of the eps^-1 matrix on file 119
dimension of the eps^-1 matrix used 119
number of plane-waves for wavefunctions 333
number of bands 20
number of q-points in IBZ 5
number of frequencies 2
number of real frequencies 1
number of imag frequencies 1
matrix elements of self-energy operator (all in [eV])
Perturbative Calculation
--- !SelfEnergy_ee
iteration_state: {dtset: 5, }
kpoint : [ 0.000, 0.000, 0.000, ]
spin : 1
KS_gap : 11.274
QP_gap : 17.562
Delta_QP_KS: 6.288
data: !SigmaeeData |
Band E0 <VxcDFT> SigX SigC(E0) Z dSigC/dE Sig(E) E-E0 E
1 -11.036 -10.445 -27.114 6.048 0.579 -0.726 -16.598 -6.153 -17.188
2 0.238 -2.369 -1.300 -0.924 0.933 -0.072 -2.233 0.136 0.373
...
== END DATASET(S) ==============================================================
================================================================================
-outvars: echo values of variables after computation --------
acell 1.0000000000E+01 1.0000000000E+01 4.5000000000E+00 Bohr
amu 1.00794000E+00
bdgw 1 2
ecut 6.00000000E+00 Hartree
ecuteps1 0.00000000E+00 Hartree
ecuteps2 3.00000000E+00 Hartree
ecuteps3 0.00000000E+00 Hartree
ecuteps4 0.00000000E+00 Hartree
ecuteps5 0.00000000E+00 Hartree
ecutsigx1 0.00000000E+00 Hartree
ecutsigx2 0.00000000E+00 Hartree
ecutsigx3 3.00000000E+00 Hartree
ecutsigx4 3.00000000E+00 Hartree
ecutsigx5 3.00000000E+00 Hartree
ecutwfn1 0.00000000E+00 Hartree
ecutwfn2 6.00000000E+00 Hartree
ecutwfn3 6.00000000E+00 Hartree
ecutwfn4 6.00000000E+00 Hartree
ecutwfn5 6.00000000E+00 Hartree
enunit 2
etotal1 -1.0793373411E+00
etotal2 0.0000000000E+00
etotal3 0.0000000000E+00
etotal4 0.0000000000E+00
etotal5 0.0000000000E+00
fcart1 -0.0000000000E+00 -0.0000000000E+00 4.9729285929E-02
-0.0000000000E+00 -0.0000000000E+00 -4.9729285929E-02
fcart2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
fcart5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
- fftalg 512
getscr1 0
getscr2 0
getscr3 2
getscr4 0
getscr5 0
getsuscep1 0
getsuscep2 0
getsuscep3 0
getsuscep4 2
getsuscep5 2
getwfk1 0
getwfk2 -1
getwfk3 1
getwfk4 1
getwfk5 1
gw_nqlwl1 0
gw_nqlwl2 1
gw_nqlwl3 0
gw_nqlwl4 0
gw_nqlwl5 0
gw_qlwl2 0.00000000E+00 0.00000000E+00 1.00000000E-05
gw_icutcoul1 6
gw_icutcoul2 6
gw_icutcoul3 3
gw_icutcoul4 1
gw_icutcoul5 1
istwfk 1 0 0 0 1
ixc 23
jdtset 1 2 3 4 5
kpt 0.00000000E+00 0.00000000E+00 0.00000000E+00
0.00000000E+00 0.00000000E+00 1.25000000E-01
0.00000000E+00 0.00000000E+00 2.50000000E-01
0.00000000E+00 0.00000000E+00 3.75000000E-01
0.00000000E+00 0.00000000E+00 5.00000000E-01
kptrlatt 1 0 0 0 1 0 0 0 8
kptrlen 3.60000000E+01
P mkmem 5
natom 2
nband 20
ndtset 5
ngfft 24 24 10
nkpt 5
nkptgw 1
npweps1 0
npweps2 119
npweps3 0
npweps4 0
npweps5 0
npwsigx1 0
npwsigx2 0
npwsigx3 119
npwsigx4 119
npwsigx5 119
npwwfn1 0
npwwfn2 333
npwwfn3 333
npwwfn4 333
npwwfn5 333
nstep 50
nsym 16
ntypat 1
occ 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
optdriver1 0
optdriver2 3
optdriver3 4
optdriver4 4
optdriver5 4
prtsuscep1 0
prtsuscep2 1
prtsuscep3 0
prtsuscep4 0
prtsuscep5 0
rcut1 0.00000000E+00 Bohr
rcut2 0.00000000E+00 Bohr
rcut3 0.00000000E+00 Bohr
rcut4 0.00000000E+00 Bohr
rcut5 5.00000000E+00 Bohr
spgroup 123
strten1 1.0196350837E-04 1.0196350837E-04 2.8900953302E-04
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten2 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten3 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten4 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
strten5 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
symrel 1 0 0 0 1 0 0 0 1 -1 0 0 0 -1 0 0 0 -1
-1 0 0 0 1 0 0 0 -1 1 0 0 0 -1 0 0 0 1
-1 0 0 0 -1 0 0 0 1 1 0 0 0 1 0 0 0 -1
1 0 0 0 -1 0 0 0 -1 -1 0 0 0 1 0 0 0 1
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 -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 1 0 0 0 0 1
tnons 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4444444
0.0000000 0.0000000 0.4444444 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4444444
0.0000000 0.0000000 0.4444444 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4444444
0.0000000 0.0000000 0.4444444 0.0000000 0.0000000 0.0000000
0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4444444
0.0000000 0.0000000 0.4444444 0.0000000 0.0000000 0.0000000
tolwfr1 1.00000000E-06
tolwfr2 0.00000000E+00
tolwfr3 0.00000000E+00
tolwfr4 0.00000000E+00
tolwfr5 0.00000000E+00
typat 1 1
vcutgeo1 0.0000000 0.0000000 0.0000000
vcutgeo2 0.0000000 0.0000000 0.0000000
vcutgeo3 0.0000000 0.0000000 0.0000000
vcutgeo4 0.0000000 0.0000000 1.0000000
vcutgeo5 0.0000000 0.0000000 -4.0000000
wtk 0.12500 0.25000 0.25000 0.25000 0.12500
xangst 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 1.0583544172E+00
xcart 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 2.0000000000E+00
xred 0.0000000000E+00 0.0000000000E+00 0.0000000000E+00
0.0000000000E+00 0.0000000000E+00 4.4444444444E-01
znucl 1.00000
================================================================================
- Timing analysis has been suppressed with timopt=0
================================================================================
Suggested references for the acknowledgment of ABINIT usage.
The users of ABINIT have little formal obligations with respect to the ABINIT group
(those specified in the GNU General Public License, http://www.gnu.org/copyleft/gpl.txt).
However, it is common practice in the scientific literature,
to acknowledge the efforts of people that have made the research possible.
In this spirit, please find below suggested citations of work written by ABINIT developers,
corresponding to implementations inside of ABINIT that you have used in the present run.
Note also that it will be of great value to readers of publications presenting these results,
to read papers enabling them to understand the theoretical formalism and details
of the ABINIT implementation.
For information on why they are suggested, see also https://docs.abinit.org/theory/acknowledgments.
-
- [1] 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] Ab initio pseudopotentials for electronic structure calculations of poly-atomic systems,
- using density-functional theory.
- M. Fuchs and, M. Scheffler, Comput. Phys. Commun. 119, 67 (1999).
- Comment: Some pseudopotential generated using the FHI code were used.
- DOI and bibtex: see https://docs.abinit.org/theory/bibliography/#fuchs1999
-
- [3] 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
-
- [4] 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:
-
- [5] 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= 2.5 wall= 2.5
================================================================================
Calculation completed.
.Delivered 15 WARNINGs and 10 COMMENTs to log file.
+Overall time at end (sec) : cpu= 2.5 wall= 2.5
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