On Tue, 24 Aug 2010 15:14:23 +0200, mohaddeseh abbasnejad <m.abbasnejad at gmail.com> wrote: > Two wavefunctions for the same l > [...] > file_pseudopw='Ti.ncpp',
Dear Mohaddeseh, the old ncpp format only supports one wavefunctions per angular momentum, which is incompatible with your semi-core configuration. You will have to use the UPF format: just change the pseudopotential file name to something ending in .UPF, i.e. Ti.ncpp.UPF. best regards -- Lorenzo Paulatto post-doc @ IMPMC/UPMC - Universit? Paris 6 phone: +33 (0)1 44 27 74 89 www: http://www-int.impmc.upmc.fr/~paulatto/ previously (take note of the change!): phd student @ SISSA & DEMOCRITOS (Trieste) phone: +39 040 3787 511 www: http://people.sissa.it/~paulatto/