[Pw_forum] Re: from Srijan

Paolo Giannozzi giannozz at nest.sns.it
Wed Oct 25 16:07:44 CEST 2006


On Oct 23, 2006, at 8:28 , Srijan Kumar Saha wrote:
>
>    I can  bypass the problem and use smaller value of celldm (say 3  
> angstrom) but I honestly want to know why my program is converging  
> for < 4.1 angstrom but not
>    for > 4.1 angstrom (even after 100 iterations)?????????  Why 4.1  
> angstrom is so sensitive???

bad data, bad pseudotentials, ...

Paolo



More information about the users mailing list