NBANDS & LMAXMIX
Posted: Sun Nov 23, 2008 12:32 am
Dear Admin,
1) please tell me if I increase the value of NBANDS from the normal settings then other than affecting the speed of convergence will it have any other effect on the results in terms of accuracy?
2) Is it OK to use LMAXMIX = 6 for simple LDA/GGA calculations for POTCAR files treating F electrons as valence?. As far as I understand from the manual it is to be used when doing L(S)DA+U
1) please tell me if I increase the value of NBANDS from the normal settings then other than affecting the speed of convergence will it have any other effect on the results in terms of accuracy?
2) Is it OK to use LMAXMIX = 6 for simple LDA/GGA calculations for POTCAR files treating F electrons as valence?. As far as I understand from the manual it is to be used when doing L(S)DA+U