increasing the accuracy of LOCPOT
Posted: Fri Oct 31, 2014 5:14 pm
Hi all,
I've been trying to calculate accurate absoulte band energies in order to compare the effects of straining a slab structure. To do this I've been using the usual method of LOCPOT plus the vtovav script. While the local potential does converge, there seems to be a reasonable amount of 'noise', with oscillations of up to 1 meV once convergence is reached. I've tried to reduce this noise by increasing ENCUT and also explicitly increasing NGX,Y,Z, but with little success.
1 0.31213011742E+01
2 0.31220002174E+01
3 0.31217055321E+01
4 0.31218757629E+01
5 0.31218075752E+01
6 0.31218242645E+01
7 0.31220278740E+01
8 0.31220154762E+01
9 0.31222577095E+01
Does anybody have any tips regarding increasing the accuracy of LOCPOT in general?
Any help would be very much appreciated.
Thanks
I've been trying to calculate accurate absoulte band energies in order to compare the effects of straining a slab structure. To do this I've been using the usual method of LOCPOT plus the vtovav script. While the local potential does converge, there seems to be a reasonable amount of 'noise', with oscillations of up to 1 meV once convergence is reached. I've tried to reduce this noise by increasing ENCUT and also explicitly increasing NGX,Y,Z, but with little success.
1 0.31213011742E+01
2 0.31220002174E+01
3 0.31217055321E+01
4 0.31218757629E+01
5 0.31218075752E+01
6 0.31218242645E+01
7 0.31220278740E+01
8 0.31220154762E+01
9 0.31222577095E+01
Does anybody have any tips regarding increasing the accuracy of LOCPOT in general?
Any help would be very much appreciated.
Thanks