Search found 4 matches

by dhossain
Thu Jul 11, 2019 8:18 pm
Forum: VTSTTools
Topic: Forces are not minimized even after many steps during CINEB calculation
Replies: 2
Views: 704

Forces are not minimized even after many steps during CINEB calculation

Dear Prof. Graeme, I am having problem with CI-NEB calculation for my system. I am using VASPsol method and with extra 0.5 NELECT in the system. I did minimization with the same system in case of Initial and Final structure. I tried different optimizer (IOPT= 2, 3 ,7) But none of them are able to co...
by dhossain
Fri May 31, 2019 6:51 pm
Forum: Bader
Topic: AECCAR0 has NaN value
Replies: 3
Views: 1163

Re: AECCAR0 has NaN value

Hi Prof.,
I have solve the problem by simply increasing the ENCUT value in INCAR. But when i used the method to get spin density, the ACF.dat file shows there is no charge. Could you help me to get the spin density please. Here is my CHGCAR and CHGCAR_sum file. Thanks for your attention.
by dhossain
Sat May 25, 2019 12:43 am
Forum: Bader
Topic: AECCAR0 has NaN value
Replies: 3
Views: 1163

AECCAR0 has NaN value

Dear Prof., I am trying to calculate core charge on each atom according to your method. But when i run the calculation after relax the structure then AECCAR0 shows NaN value which produces CHGCAR_sum with NaN as well. Could you please look at the following files and help to get rid of this error. Th...