[Pw_forum] problem with espresso 4.0.3

Sridhar Sadasivam sridhu88 at gmail.com
Fri Sep 12 18:28:59 CEST 2014


Dear espresso users and developers,

First of all, I apologize for requesting help with a very old version, but
I am forced to use espresso 4.0.3 as EPW is not compatible with any of the
newer versions. I tried running a simple silicon scf calculation with
espresso 4.0.3 but the code stops with the error that charge is wrong. I
have attached the input and output files. Newer versions (4.3.2, 5.0.3)
work fine with the same input file.

I obtain similar error with a simple aluminum scf calculation as well.

I would really appreciate any help or hints about what could be the
problem. Thanks,
Sridhar
Graduate Student
Purdue University
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