SCGW using optdriver8 in abinti-7.6.4 not allowed [SOLVED]

[thanusit]

Dear all

I tried to perform self-consistent gw (scgw) calculation using optdriver:8 under abinit-7.6.4 (please see input.in file for details). I got the error message that the optdriver:8 is not allowed, as shown below (please see log-1.in for the full log details).

--- !ERROR
message: |
Unknown value for the variable optdriver: 8
This is not allowed.
Action : modify optdriver in the input file.
src_file: driver.F90
src_line: 684
...

I wonder if the optdriver:8 has been actually disable in abinit-7.6.4 (it is usable in abinit-7.4.1) or if I am doing something wrong. If the former case is true, can we still and how to perform scgw in abinit? I did tried using option optdriver:4 together with gwcalctyp:20, but it din't work and gave lots of Signal: Segmentation fault errors, as shown in the attached log-2.in.

All suggestions are greatly appreciated.

Best regards,
Thanusit


Technical info:

- The abinit-7.6.4 was built on Rocks_clusters-6.1.1, having an intel-corei7 pc with 8 GB of RAM as a frontend and one intel-corei7 and two intel-corei5 pcs, each with 32 GB of RAM, as compute nodes. The build configuration is as follow:
>>>
#enable_fallbacks="no"
enable_exports="yes"
enable_pkg_check="yes"
enable_64bit_flags="yes"
enable_gw_dpc="yes"
enable_mpi="yes"
enable_mpi_io="yes"
enable_clib="yes"
with_mpi_prefix="/opt/openmpi"
with_trio_flavor="netcdf+etsf_io+fox"
with_netcdf_incs="-I/usr/include -I/usr/lib64/gfortran/modules"
with_netcdf_libs="-L/usr/lib64 -lnetcdf -lnetcdff"
with_fft_flavor="fftw3"
with_fft_incs="-I/usr/include"
with_fft_libs="-L/usr/lib64 -lfftw3 -lfftw3f"
with_linalg_flavor="atlas"
with_linalg_incs="-I/usr/include"
with_linalg_libs="-L/usr/lib64/atlas -llapack -lf77blas -lcblas -latlas"
with_algo_flavor="levmar"
with_algo_incs="-I/usr/include"
with_algo_libs="-L/usr/lib64 -llevmar"
with_math_flavor="gsl"
with_math_incs="-I/usr/include"
with_math_libs="-L/usr/lib64 -lgsl -lgslcblas -lm"
with_dft_flavor="atompaw+bigdft+libxc+wannier90"
<<<

- The script used to submit the job is as follow:

#!/bin/sh
#$ -N Ga4P3Ti_GW_ngkpt444_ecut16
#$ -l h_rt=240:00:00
#$ -cwd
#$ -S /bin/sh
#$ -R y
#$ -pe orte 16

#Enable abinit-7.6.4
export PATH=/home/thanusit/apps/gcc-4.4.7/abinit/7.6.4/bin:$PATH
export LD_LIBRARY_PATH=/home/thanusit/apps/gcc-4.4.7/abinit/7.6.4/lib:$LD_LIBRARY_PATH

#Sigma calculation (scqpgw)
cd ../Ga4P3Ti_lda_gw_band-5_sigma_qpscgw
ln -s ../Ga4P3Ti_lda_gw_band-2_wfk/Ga4P3Ti_lda_gw_band-2o_WFK Ga4P3Ti_lda_gw_band-5i_WFK
ln -s ../Ga4P3Ti_lda_gw_band-3_scr/Ga4P3Ti_lda_gw_band-3o_SCR Ga4P3Ti_lda_gw_band-5i_SCR
mpirun -n \$NSLOTS abinit<Ga4P3Ti_lda_gw_band-5.files>& Ga4P3Ti_lda_gw_band-5.log

[gmatteo]

optdriver 8 has been removed in abinit 7.6. The code was difficult to maintain and besides
one can easy implement this kind of algorithm through some kind of driver written
in a high-level language such as python
Sorry for that

[thanusit]

Thank you for the notice.

Best regards,
Thanusit.