ABINIT Discussion Forums

Dear users,

I was trying to calculate elastic constants and piezoelectric coefficients for AlAs as per abinit website given in the link (https://docs.abinit.org/tutorial/elastic/).

1. No issue in the ground-state geometry of (hypothetical) wurtzite AlAs

2. No issue in response-function calculations of several second derivatives of the total
energy

3. But had issues in ANADDB calculation of atom-relaxation effects

For this steps my input files are as follows
telast_3.in
telast_3files.in
DDB_telast2.out (from step 2 calculation)

Running this steps gave me an error as:

--- !ERROR
src_file: m_pspheads.F90
src_line: 149
mpi_rank: 0
message: |
Fortran open returned iostat 29 while opening: dummy_epout
IOMSG: file not found, unit 1024, file /global/cscratch1/sd/suman/AlAs/ANADDB/k01/01-Density/dummy_epout

When I checked log file error pops out as

-instrng: 28 lines of input have been read from file telast_3.in


Please give name of formatted atomic psp file
iofn2 : for atom type 1, psp file is dummy_epout

--- !ERROR
src_file: m_pspheads.F90
src_line: 149
mpi_rank: 0
message: |
Fortran open returned iostat 29 while opening: dummy_epout
IOMSG: file not found, unit 1024, file /global/cscratch1/sd/srajpand/AlAs/ANADDB/k01/01-Density/dummy_epout

I believe problem is in the pseudopotentials and I am using abinit 8.10.3.

Could you please let me know any issues in my attached files?
Any help would be highly appreciable.
Thank you

...

Hi abinit users,

I was able to sort out the issue on my own.
Thank you