Re: [QE-users] Modifying the NSX?

2020-07-28 Thread Pietro Delugas
you need to modify line 16 in Modules/parameters.f90 and set ntypx to 15 or larger and recompile. no issue in doing this, maybe some memory issue if the the number is too large, but 15 should not. regards - Pietro On 27/07/20 21:06, Stephen Zhang wrote: Hi everyone, I'm trying to do a

[QE-users] Modifying the NSX?

2020-07-27 Thread Stephen Zhang
Hi everyone, I'm trying to do a relaxation calculations with 15 atom types, however, I run into the error ntyp too large, increase NSX I understand you have to change the error condition to to be larger than 10 and recompile QE in order to avoid this error and run the calculation. However are