[Pw_forum] error information

Stefano de Gironcoli degironc at sissa.it
Fri Aug 29 15:42:42 CEST 2003


Zhenyu Li wrote:

>One thing now I noticed is that I have combined the norm conserving 
>pseudopotential and ultrasoft pseudopotential, will this causes serious problem?
>  
>
NO

your input file contain the line

ibrav= 4, celldm(1) = 5.3668, celldm(3) = 3.831338,

this means: hexagonal bravais lattice with a=5.3668 bohr and
c/a=3.831338 that is c=20.562024 bohr.

is this what you want ?

do not confuse Bohr with Angstrom or c with c/a

stefano





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