Hello, I am having difficulty with the version of pw2casino that is included in the 4.0.1 distribution of quantum espresso. Whenever I attempt to run this utility I get an error message from each node stating:
Atom 01 not found And then the program exits. Looking at the source I see that at line 284 of pw2casino.f90 the program is attempting to write out information about the atoms used in the calculation. I do not need this information, so I simply commented out the next five lines: ! DO na = 1, nat ! nt = ityp(na) ! at_num = atomic_number(TRIM(atm(nt))) ! WRITE(io,'(i6,3f20.14)') at_num, (alat*tau(j,na),j=1,3) ! ENDDO and the utility runs without issue. I am not particularly familiar with the code base of pwscf and as such am not sure whether this is a trivial problem to fix or even whether it is due to some error in the way I am using the code. Has anyone else experienced this issue? Luke Shulenburger (lshulenburger at ciw.edu)
