[Pw_forum] scf for BaTiO3

WANG Yuan Xu wang.yuanxu at nims.go.jp
Fri Oct 1 00:34:19 CEST 2004

Dear Paolo Giannozzi,

	Thank you for you email! I see it , I must generate the UPF file by myslef.
    I still not successful compiling Pwscf on Hitachi.
    I am not the root user. I want to know whether the shmem_include.f90 is necessary for Pwscf or it just be an option? what is useful for this file.
    the include file shmem.fh, where can i download it or install a lib?

WANG Yuan Xu
National Institute for Materials Science
Computational Materials Science Center
Namiki 1-1, Tsukuba 305-0044, Japan
Phone +81-29-8513354-8092; Fax +81-29-8541207
wang.yuanxu at nims.go.jp

======= 2004-09-30 20:18:45 you wrote=======

>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 Giannozzi             e-mail:  giannozz at nest.sns.it
>Scuola Normale Superiore    Phone:   +39/050-509876, Fax:-563513 
>Piazza dei Cavalieri 7      I-56126 Pisa, Italy
>Pw_forum mailing list
>Pw_forum at pwscf.org

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