D8: PWSCF versions 5.1 and 5.1.1 produce incorrect CASINO wave function files. Why?

Unmodified versions 5.1 or 5.1.1 of the PWSCF DFT code (extant from April –> December 2014) contain a bug introduced by the developers that affected the CASINO converter routine. SVN development versions from December 2014 contain a fix for this bug, as will subsequent releases.

To fix the bug manually, then replace line 366 of PW/src/pw2casino_write.f90

CALL get_buffer (evc, nwordwfc, iunwfc, ikk )

with

IF( nks > 1 ) CALL get_buffer (evc, nwordwfc, iunwfc, ikk )

Please log in to rate this.
0 people found this helpful.


Category: D: Using CASINO with external programs

← Frequently Asked Questions

Leave a Reply