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.
