Dear ebousquet,
Thank you for your help
I'll try to change the number of atoms per unit cell to 10 atoms by unit cell and the pawovlp to 12 % .
Best regards.
Search found 4 matches
- Fri Jul 11, 2014 6:02 pm
- Forum: Other tools and postprocessing in ABINIT
- Topic: Total energy of BiFeO3 for two space groups
- Replies: 10
- Views: 12259
- Thu Jul 10, 2014 12:21 pm
- Forum: Other tools and postprocessing in ABINIT
- Topic: Total energy of BiFeO3 for two space groups
- Replies: 10
- Views: 12259
Re: Total energy of BiFeO3 for two space groups
Dear Eric, Thank you for your kindness The input file is already written since January, I forget why i put precisely pawovlp=63%, normally it must be lower to 5 %. I have the overlap ratio of 10.83 % of the PAW spheres, and in the spherical density matrix (augmentation wave occupancies Rhoij) 7 comp...
- Tue Jul 08, 2014 3:47 pm
- Forum: Other tools and postprocessing in ABINIT
- Topic: Total energy of BiFeO3 for two space groups
- Replies: 10
- Views: 12259
Re: Total energy of BiFeO3 for two space groups
Dear professor Verstraete,
Thank you for your help, Sorry i was in the process of writing my thesis that's why i don't see your response .
Please find attached the input files.
Best regards.
Thank you for your help, Sorry i was in the process of writing my thesis that's why i don't see your response .
Please find attached the input files.
Best regards.
- Thu Jan 09, 2014 4:24 pm
- Forum: Other tools and postprocessing in ABINIT
- Topic: Total energy of BiFeO3 for two space groups
- Replies: 10
- Views: 12259
Total energy of BiFeO3 for two space groups
Hello, I use lda+u ( U =4 ev) for calculate the total energy of BiFeO3-R3c I'm trying to have a total energy convergence as fonction of ecut, but I have a problem with RHOIJ I have in log file: (print_ij: WARNING - The matrix seems to have high value(s) ! ( 7 components have a value greater than 10....