Queries about input and output files, running specific calculations, etc.
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hayak
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#1
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by hayak » Sun Jan 19, 2014 4:04 pm
I want to calculate Mg surface with H+ ions. I have 4 Mg ions and one H in my POSCAR. Itry to give in the INCAR an input:
NELEC=8 (or -8) (no. of valence electrons) or NELEC=48 (no. of all electron). In all cases I get the same result as for a non charged system' as if I gave no input for NELEC.
Pls help? is my input correct? should I add or change something? thanks
Haya
Last edited by
hayak on Sun Jan 19, 2014 4:04 pm, edited 1 time in total.
haya kornweitz
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admin
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#2
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by admin » Mon Jan 20, 2014 11:29 am
NELECT = 8
Last edited by
admin on Mon Jan 20, 2014 11:29 am, edited 1 time in total.