Error in no. of electrons

[Newlife1982]

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

[david.waroquiers]

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

[Newlife1982]

Dear David,


Thank you for your help. Attached please find the input file. I did not change the pseudopotential.


Regards,

Wang