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Charge density in .dden.cube Date: 2015/05/28 23:08 Name: Artem Pulkin Hi, Apparently I took a sum of values on the grid in a aforementioned file. The result I obtained is 0.0014 whatever-units-used while the minimum and maximum values on this grid are -0.03 and 0.019 correspondingly. I would expect the sum to be zero in a PBC DFT calculation. Why it is not so? Is it more reliable to take the sum of Mulliken populations from the textual output? Regards, Artem

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Re: Charge density in .dden.cube ( No.1 ) Date: 2015/06/08 15:04 Name: T. Ozaki Hi, I also did a similar analysis using Cdia.dat stored in "work" directory, and obtained the following result: 150 0.00038020 0.02169571 0.0000082487 240 0.00047123 0.01020800 0.0000048103 400 0.00045722 0.00430650 0.0000019690 600 0.00058173 0.00271196 0.0000015776 where #1 scf.energycutoff #2 sum #3 GridVol #4 #2*#3 = sum*GridVol It turns out that the residual charge (#4) is about 10^{-6} electron per unit cell, which can be attributed to error in the numerical integration. Since Mulliken populations are free from such an error, you may obtain a smaller number when you sum up them. Regards, TO

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