[Pw_forum] Failed in tests and examples

[evan]

Dear Mostafa Youssef

 

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

$ more out.log

 

the output shows,

 

IMPORTANT: XC functional enforced from input :

     Exchange-correlation      = B3LYP ( 7  2  9  7 0 0)

     EXX-fraction              =        0.20

     Any further DFT definition will be discarded

     Please, verify this is what you really want

 

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

     Error in routine read_ncpp (2):

     Wrong nlc or nnl

 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

 

     stopping ...

1

 

The version of QE code is 5.2.0, and it is compiled in serially. What is cause and how to fix this problem. Thank you in advance.

 

Regards

Fei

USC









At 2015-08-26 05:47:53, "Mostafa Youssef" <myoussef at mit.edu> wrote:

Hi Fei Mao,

Please post the error message in the file  b3lyp-h2o.out. Apparently the test stopped when it encountered error message here.


M. Y.

MIT
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