[Q-e-developers] Meshgrid in different calculations
Jiqiang Li
jqli14 at fudan.edu.cn
Mon Jun 22 11:29:39 CEST 2015
Dear developers,
Just ask some trival questions.
(1)Do the elements of array for total local potential (variable vrs) or charge density (variable rho) in real space keep the same order in different calculation when the volume and shape of supercell remain unchanged?
(2) If do, does the element in array vrs(nr1*nr2*(n3-1)+nr1*(n2-1)+n1) represent the position [x(n1), y(n2),z(n3)] in real space?
(3) Is it correct that \sum_i {rho(i)}*volume/N is not exactly equal to the total charge? N is the size of array rho.
(4)What's the difference between variables nr1 and nr1x?
Thank you for your consideration!
Best regards!
Jiqiang Li
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/developers/attachments/20150622/f4259652/attachment.html>
More information about the developers
mailing list