[Pw_forum] Bug in version 4.3.1

[giannozz at democritos.it]

Quoting Ludovic Briquet <briquet at lippmann.lu>:

> All tests are running fine except for the scf-ncpp test[...] I was 
> not able to
> reproduce that error with version 4.3 or lower (same compilation options -
> same architecture). I therefore strongly suspect a bug in version 4.3.1.

you are right: the code doesn't recognize any longer the simplified 
form 'PZ' for exchange-correlation. This is a problem only for 
pseudopotentials in the
old 'norm-conserving' formats. If you need to use them, pending a better fix,
check what you get as exchange-correlation functional, modify the XC 
field in the file, or explicitly specify "input_dft".

Paolo
--
Paolo Giannozzi, UniUdine and IOM-Democritos


----------------------------------------------------------------
This message was sent using IMP, the Internet Messaging Program.