[Pw_forum] scf calculation stops at starting wfc ...

[Paolo Giannozzi]

On Thu, 2013-05-16 at 08:21 +0200, mohnish pandey wrote:

> Do you really need this high cutoff as pointed out by Jia? 

with norm-conserving PP high cutoffs may be required

> Just a side note: I think starting with 'atomic + random'  is a better
> choice rather than just 'atomic'.

'safer' rather than 'better'. Starting with atomic wavefunctions may
occasionally bring to an incorrect ground state because one or more 
wavefunctions are "missed" by the iterative diagonalization

P.

-- 
 Paolo Giannozzi, Dept. Chemistry&Physics&Environment, 
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222