In data 24 marzo 2011 alle ore 04:02:51, ??? <tfcao at theory.issp.ac.cn> ha scritto: > calculation = 'nscf' , > restart_mode = 'from_scratch' ,
Dear ???, you cannot do a nscf (NON-self-consistent field) calculation from scratch! You always have to start with an scf calculation, than you can do an nscf analysis starting from the pre-computed ground-state charge density. kind 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/
