[Pw_forum] error in davcio during restart calculations

Stefano de Gironcoli degironc at sissa.it
Fri Oct 15 17:54:13 CEST 2004

When you "restart" a calculation the program try to use the charge 
density, the potential and the wavefunctions on the disk in order to 
resume a previously interrupted run.
If you increase the number of k-points  the information stored in the 
wfcfile will not be
1) wrong if the order of the first k-points in the list has been modified
2) not sufficient since there will be new k-points with no stored 
wavefunctions ...
You can exploit the results of a previous run only restarting from the 
scf potential
specifying startingpot ="file" in the input.

Stefano de Gironcoli

Sergey Lisenkov wrote:

>Dear PWscf authors and users,
>I restarted my calculations with increasing k-points. But I immeduatly got the error:
>The initial density is read from file       40bn.rho
>     Starting wfc from file
>     total cpu time spent up to now is      3.23 secs
>     Self-consistent Calculation
>     iteration #  1     ecut=    35.00 ryd     beta=0.15
>     Davidson diagonalization (with overlap)
>  IOS =          158
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     from davcio : error #        10
>     i/o error in davcio
> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>     stopping ...
>If I do not use "restart' option, the code will not stop. Why?
>Thanks a lot,
>  Sergey
>Pw_forum mailing list
>Pw_forum at pwscf.org

More information about the users mailing list