See eval on page 135 in section "7.8.3 Input" of the WIEN2k 17.1
usersguide [1] where it states:
"if efmod is set to TETRA, eval .ge. 100 specifies the use of the
standard tetrahedron method instead of the modified one"
If eval is 0.101, then it is less than 100. Whereas, if eval is 101,
then it is greater than 100. So for a metallic [2], it should be:
TETRA 101.0 (GAUSS,ROOT,TEMP,TETRA,ALL eval)
For spin-polarized spin orbit calculation, it should be 'y' [3,4].
[1] http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf
[2]
https://www.mail-archive.com/[email protected]/msg09872.html
[3]
https://www.mail-archive.com/[email protected]/msg14849.html
[4]
https://www.mail-archive.com/[email protected]/msg16073.html
On 10/19/2017 7:42 AM, Dr. K. C. Bhamu wrote:
Hello,
Sorry for interrupting you. The last email was in the draft and sent
by mistake. As I already know the solution of two queries among them.
The updated query is:
https://www.mail-archive.com/[email protected]/msg16510.html
<https://www.mail-archive.com/[email protected]/msg16510.html>
2b) when you want mesh for optical calculations to be finer, do:
x kgen -so (to generate finer mesh)
in third line in case.in2,*change value of TETRA to be 101*
>> what does he mean by changing the value of TETRA?
The third line in case.in2 is "TETRA 0.000
(GAUSS,ROOT,TEMP,TETRA,ALL eval)". May be he adviced to replace
0.000 by 0.101. Is it?
When I initialied the case, I got two messages:
NOTE: Files for -orb (PbCrO3_fm.indm(c),inorb,dmatup/dn) must be
adapted manually
Do you want to use the new structure for SO calculations ? (y/N)y >>>
I accepted it. is it always okay?
Bhamu
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