[Pw_forum] Berry phase routine status?

[Paolo Giannozzi]

On Tuesday 14 December 2004 20:43, Serge Nakhmanson wrote:

> [...] there is no CRASH in my working dir, which would make things really
> obvious. However, there is no timing info in my output file either

so it is crashing in the Berry Phase calculation. In lines 767 and 769 
of PW/input.f90, change "lberry_" into "lberry". If the code passes the
test, try to run example 10 in parallel and see if it works (here it does); 
otherwise, put stops into routine PW/bp_c_phase.f90 and try to figure
out where it is stopping and why

> As I understand, all that I need to do is to flip a switch somewhere
> that will instruct the program to glue all the *.wfcN files on different
> PEs into a single file at the end of the scf run, is that correct?

it is not needed: the nscf calculation simply restart from the
potential and this is already collected into one file

Paolo

-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
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