Nice to work with latest v9.4.2.
But I have problem for positron calculations with v9.4.2.
system is W super cell with 127 atoms + 1 vacancy.
relaxation with positron and positron lifetime calculations are fine.
But doppler calculation fails after completing both electron and positron SCFs
please see attached log and input files
Mem: 132124428k total shared by 24cpus
ps: I am able to calculate doppler for 16 atoms super cell.
currently trying with 8cpu run to see if failure is due to memory requirement
looking for some clues to move forward
W_444_1V_unrelaxed_db.abi (9.1 KB)
W_444_1V_unrelaxed_db.log (496.0 KB)