Dear all.
I have done a very simple calculation that I have put a single H atom at the center of a 10X10X10 cubic cell and calculated with paw potential for H.in the INCAR file I gave LORBIT = 10 and I saw that in the OUTCAR the total Charge is 0.337 which is to me is absurd as for single H it should be around 1 electron.Am I right?
I changed RWIGS value and also I have done with a very fine K-Mesh and I have also tried with ISPIN=2,and lastly I have made the cell size 20X20X20, but in all the cases it was not near to 1.00 electrons.Can you explain it why?
Total charge
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saswata
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Total charge
Last edited by saswata on Tue Sep 18, 2007 7:17 am, edited 1 time in total.
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admin
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Total charge
1) single atoms have to be calculated with the Gamma point only
2) concerning the partial charges questions: this has been discussed in this forum several times , please read the corresponding postings & replies
2) concerning the partial charges questions: this has been discussed in this forum several times , please read the corresponding postings & replies
Last edited by admin on Tue Sep 25, 2007 10:40 am, edited 1 time in total.