Dear All,
I have done GW calculation about TiO2. There is always a error as follows:
m_electrons.F90:1330:ERROR
Too large difference in no. of electrons:,
Expected= 32.00 Calculated= 18.00
Please give me some suggestions. Thank you in advance for your replying.
Best regards,
Wang Gao
Error in no. of electrons
Moderators: maryam.azizi, bruneval
-
david.waroquiers
- Posts: 138
- Joined: Sat Aug 15, 2009 12:45 am
Re: Error in no. of electrons
Hello,
Without your input file, it is difficult to see where the problem is. Are you sure you used the same pseudopotentials for the ground state and for the GW part ? If you change and take a new pseudopotential with semicore states, that might be the problem ...
David
Without your input file, it is difficult to see where the problem is. Are you sure you used the same pseudopotentials for the ground state and for the GW part ? If you change and take a new pseudopotential with semicore states, that might be the problem ...
David
-
Newlife1982
- Posts: 37
- Joined: Thu Jun 24, 2010 2:13 pm
Re: Error in no. of electrons
Dear David,
Thank you for your help. Attached please find the input file. I did not change the pseudopotential.
Regards,
Wang
Thank you for your help. Attached please find the input file. I did not change the pseudopotential.
Regards,
Wang
- Attachments
-
tgw1_2.in- (2.88 KiB) Downloaded 270 times