Dear Xavier,
Many thanks for your great helps these days! I am digesting your information
now, hopefully I will solve my problems based on your instructions.
Have a good day!
Bing
You have two different solutions:
1/ use the w2web interface and select TOTAL DOS
2/ edit the case.int file.
Dear all,
I can only produce DOS maps (ps format) for each single orbital such as
d-orbital for Ti, s- and p- orbital for C, however, what I need is a single DOS
map which contains all of the relavent orbitals with different colors, i.e.,
like Fig.3-9 and Fig.3-10 in UG.
Could you please let
You have two different solutions:
1/ use the w2web interface and select TOTAL DOS
2/ edit the case.int file. You will have a file as:
Title
-0.50 0.002 1.500 0.003 EMIN, DE, EMAX, Gauss-broadening(de)
1 NUMBER OF DOS-CASES specified below
01 total
Just one more detail when you use atom=0, you have not only all the
atoms in the cell but also the interstitial region.
It really gives you the TOTAL DOS.
In addition, if you want to see only the interstitial region in a
compound having N atoms you should use atom=N+1.
P.S.: It seems that I do
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