[Pw_forum] Failed in tests and examples

[evan]

Dear Paulatto and Paolo

 

Thank you for your kind reply.

Another question, for the pseudo Ni.pz-nd-rrkjus.UPF, which was generated with a Scalar-Relativistic Calculation, is it generated with spin-polarized as there are two electronic channels for each angular momentum shell (such as 4S, 4P, and 3D).

 

Regards.

Fei

USC, China









At 2015-08-28 14:48:02, "Paolo Giannozzi" <p.giannozzi at gmail.com> wrote:





On Wed, Aug 26, 2015 at 5:26 AM, evan <ewan26 at 126.com> wrote:



Thank you for your kind reply. In the directory of espresso-5.2.0/PW/tests, after typing the following commands,

 

$ pw.x < b3lyp-h2o.in >& out.log



"./check-pw.x,j b3lyp-h2o.in" is the correct command. It sets the directory where pseudopotential files are. Likely, the code is looking somewhere else and finding incorrect PP files.



     Error in routine read_ncpp (2):

     Wrong nlc or nnl



The meaning of “SLA  PZ NOGX NOGC” is explained in the header of Modules/funct.f90


Paolo



--

Paolo Giannozzi, Dept. Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222
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