[Pw_forum] scf for BaTiO3

[Paolo Giannozzi]

On Thursday 30 September 2004 07:55, WANG Yuan Xu wrote:

> I use the Ba pseudo file from PWscf web site.  And O an Ti was
> Ti.vdb.UPF and O.vdb.UPF
>
> I get the error information "from readpp # 2  inconsistent DFT read"

for PWscf, the exchange-correlation used in the calculation is read from
the PP files, and it must be the same in all PP's (of course). One can
edit the PP files and modify the exch-corr field, but it is not a good idea.

Note that FPMD uses a different approach: you have to write the exch-corr 
you want in the input data (variable "xc_type" in namelist &system)

Does PWscf work now on the Hitachi machine, by the way?

Paolo
-- 
Paolo Giannozzi             e-mail:  giannozz at nest.sns.it
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