As Peter says, it is more appropriate with mixing to remove them as those
very large values are inconsistent.
---
Prof Laurence Marks
"Research is to see what everyone else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu
On Tue, Aug 13, 2019,
If I remember correctly, it is on purpose.
For the valence density, all Fourier coefficients beyond GMIN are zero
because of the PW-expansion of the wave functions up to Kmax.
If dstart would calculate them when superposing the atomic densities,
mixer has a hard time to make them zero again.
Was the change in SRC_dstart/recpr.f from "if(absk(i).gt.gmin)" to
"if(absk(i).gt.gmin.and.lcore.eqv..false.)" for debugging or was there a
more technical reason it changed?
Difference of recpr.f between WIEN2k 14.2 and 19.1:
I find a small error in case.outputd
At the beginning of the file I see
=
gmin =4.8
gmax = 12.0
...
KVEC(27) = 00 -84.7329786
KVEC(28) =-3 -3 -74.842637 24
...
KVEC(
Dear WIEN2k community;
I find a little error in
case.outputd
At the end it gives the number of fourier coefficients, but the GMIN value
seems to be wrong, as you can see below '84 FOURIER COEFFICIENTS'
case.outputd;
..
rmt(min)*kmax =7.0
7
Hi, What is the meaning of gmin.
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It is RKmax ! for the wavefunctions.
2 * Kmax gives Gmin for the density.
Am 26.05.2010 07:13, schrieb Hajari Nejatii:
Dear Wien2k developers and users,
I'm curious that know which parameters are related to Gmin (minimum wave
vectore in the extension of potential). Please list them.
Dear Wien2k developers and users,
I'm curious?that know which parameters are related to Gmin?(minimum wave
vectore in the extension of potential). Please list them.
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