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 -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140912/a841ce55/attachment.html -------------- next part -------------- A non-text attachment was scrubbed... Name: si_scf.in Type: application/octet-stream Size: 899 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140912/a841ce55/attachment.obj -------------- next part -------------- A non-text attachment was scrubbed... Name: si_scf.out Type: application/octet-stream Size: 8774 bytes Desc: not available Url : http://pwscf.org/pipermail/pw_forum/attachments/20140912/a841ce55/attachment-0001.obj
