[Pw_forum] DFT+U error

Pallavi Bothra pallavi.bothra43 at gmail.com
Thu Jan 8 15:57:52 CET 2015


Dear all,
              I am trying to run DFT+U calculation on Co3O4 using 5.0.2
version (Input and out files are attached).
I tried with different machines, different processors (16, 32, 64, 128),
but the error is quite consistent. One more thing which I did not mention
in my last mail, the job ran for 44 iterations finely (so I guess there is
no error in input file). Please see the output file.
Even I tried with 4.3.2 version but no luck.
I will be really grateful if someone tells me whether this is compilation
error or anything else.

Thanks in advance

Regards
Pallavi
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150108/37715dd0/attachment.html>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Co3O4_B_U_3.in
Type: application/octet-stream
Size: 4368 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150108/37715dd0/attachment.obj>
-------------- next part --------------
A non-text attachment was scrubbed...
Name: Co3O4_B_U_3.out
Type: application/octet-stream
Size: 105751 bytes
Desc: not available
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20150108/37715dd0/attachment-0001.obj>


More information about the users mailing list