[Wien] WIEN2k 23.2
delamora
delamora at unam.mx
Mon Jul 17 20:42:51 CEST 2023
In this version there are changes, where I can find about them?
For example, in
Gd_1.25 Sr_0.75 Ni O_4
after "init" I got
R-MT*K-MAX=5.96
GdSrNiO4-3.klist;
1 2 2 7 28 8.0 -7.0 1.5 147 k, div: ( 7 7 2)
2 2 6 7 28 8.0
****
16 14 14 7 28 2.0
END
----
is 5.96 and 147 a good quality calculation?
Before I thought it was 7 and 1000
Saludos
Pablo
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20230717/0d8ba138/attachment.htm>
More information about the Wien
mailing list