Recently, when i try to calculate the GW correction for my system, i got "[Error] Search for G=G1-G2" error for COHSEX calculation, and " [Error] STOP signal received while in : [04] Bare local and non-local Exchange-Correlation.[Error][NetCDF] Not a directory". Pleas help me out.
This is my abinit input file:
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# Crystalline KBBF
# Generation of the KSS file
# Number of datasets: 2-step calculation
ndtset 2
# Step 1: determine the ground state
iscf1 3 # Algorithm: Anderson mixing of the potential
nband1 55 # Number of bands
tolwfr1 1.0d-16 # Tolerance on wavefunctions to stop SCF cycles
prtden1 1 # Store electronic density in a file
# Step 2: obtain the Kohn-Sham band structure
getden2 1 # Read electronic density from step 1
iscf2 -2 # Non self-consistent calculation
tolwfr2 1.0d-16 # Tolerance on wavefunctions
nband2 205 # Number of bands for the system
nbandkss2 200 # Number of bands to output to the KSS file
kssform2 3 # Format of the KSS file
symmorphi2 0 # Disallow non-symmorphic operations (required)
istwfk2 *1 # Wavefunction storage mode for each k-point#Definition des atomes
#Definition of lattice parameters
#********************************
acell 1.0642642742E+01 1.0642642742E+01 1.0642642742E+01 Bohr
rprim 4.4648943606E-01 0.0000000000E+00 8.9478890443E-01
-2.2324471803E-01 3.8667119415E-01 8.9478890443E-01
-2.2324471803E-01 -3.8667119415E-01 8.9478890443E-01
#Definition atomic positions and types
#*************************************
natom 9
ntypat 5
typat 1 2 2 3 3 3 4 5 5
xred 0.0000000000000 0.000000000000 0.00000000000000
6.9823682468E-01 6.9823682468E-01 6.9823682468E-01
3.0176317532E-01 3.0176317532E-01 3.0176317532E-01
1.8740623445E-01 8.1259376555E-01 5.0000000000E-01
8.1259376555E-01 5.0000000000E-01 1.8740623445E-01
5.0000000000E-01 1.8740623445E-01 8.1259376555E-01
5.0000000000E-01 5.0000000000E-01 5.0000000000E-01
7.9528661468E-01 7.9528661468E-01 7.9528661468E-01
2.0471338532E-01 2.0471338532E-01 2.0471338532E-01
znucl 19.00000 9.00000 8.00000 5.00000 4.00000
#Parameters of the SCF cycles
#****************************
iscf 7
nstep 200
#Pland wave basis and k-point grid
#*********************************
ecut 45
ecutsm 0.5
ngkpt 6 6 6
nshiftk 1
shiftk 0.0 0.0 0.0
# add to conserve old < 6.7.2 behavior for calculating forces at each SCF step
optforces 1
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em1s # [R Xs] Static Inverse Dielectric Matrix
gw0 # [R GW] GoWo Quasiparticle energy levels
cohsex # [R Xp] COlumb Hole Screened EXchange
HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
EXXRLvcs= 35 Ry # [XX] Exchange RL components
Chimod= "Hartree" # [X] IP/Hartree/ALDA/LRC/BSfxc
% BndsRnXs
1 | 30 | # [Xs] Polarization function bands
%
NGsBlkXs= 30 Ry # [Xs] Response block size
% LongDrXs
1.000000 | 0.000000 | 0.000000 | # [Xs] [cc] Electric Field
%
% GbndRnge
1 | 30 | # [GW] G[W] bands range
%
%QPkrange # [GW] QP generalized Kpoint/Band indices
1| 32| 1|30|
%
%QPerange # [GW] QP generalized Kpoint/Energy indices
1| 32| 0.0|-1.0|
%
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em1d # [R Xd] Dynamical Inverse Dielectric Matrix
gw0 # [R GW] GoWo Quasiparticle energy levels
ppa # [R Xp] Plasmon Pole Approximation
HF_and_locXC # [R XX] Hartree-Fock Self-energy and Vxc
EXXRLvcs= 35 Ry # [XX] Exchange RL components
Chimod= "Hartree" # [X] IP/Hartree/ALDA/LRC/BSfxc
% BndsRnXp
1 | 200 | # [Xp] Polarization function bands
%
NGsBlkXp= 35 Ry # [Xp] Response block size
% LongDrXp
1.000000 | 0.000000 | 0.000000 | # [Xp] [cc] Electric Field
%
PPAPntXp= 27.21138 eV # [Xp] PPA imaginary energy
% GbndRnge
1 | 200 | # [GW] G[W] bands range
%
GDamping= 0.10000 eV # [GW] G[W] damping
dScStep= 0.10000 eV # [GW] Energy step to evalute Z factors
DysSolver= "n" # [GW] Dyson Equation solver (`n`,`s`,`g`)
%QPkrange # [GW] QP generalized Kpoint/Band indices
1| 32| 15|25|
%
%QPerange # [GW] QP generalized Kpoint/Energy indices
1| 32| 0.0|-1.0|
%
Sheleon