YES! So, I downloaded and compiled 19.2 three days ago, including, for the
first time openblas. However, deep in my .cshrc file, it seems that I'm still
pointing to an older version of WIEN2k. It seems that W2k has stopped putting
$WIENROOT, etc. at the bottom of .cshrc. Now, when I run
Gavin:
This is what I'm getting:
Names of point group: -43m -43m Td
Number and name of space group: 216 (F -4 3 m)
-> check in GaN_3dc.outputsgroup for proper symmetry, compare
with your struct file and later with GaN_3dc.outputs
sgroup has also produced a new struct file based on your
Gavin:
Thanks for your response.
Fopr some reason, when I run this I don't get a message that there is no
inversion. Here is the snippet.
-> continue with kgen or edit the GaN_3dc.inst file and rerun lstart (c/e)
c
-> in GaN_3dc.in1_st select RKmax ( usually 5.0 - 9.0 ), LVNS and LOs
FYI, it looks like case.in1(c) and case.in2(c) is automatically created
(in WIEN2k 19.2) around the "inputfiles prepared" when "c" is answered
for the following question:
username@computername:~/wiendata/GaN_3db$ init_lapw
...
-> continue with kgen or edit the GaN_3db.inst file and rerun
When you use init_lapw in sequential mode, it asks many questions at
each step. In one of the steps you were asked to copy the generated
input files and you probably did not say yes at that point.
In any case, I recommend to run
x nn(or setrmt case); x sgroup; x symmetry
to check the
Prof Blaha:
Thanks very much for such a quick response.l I was using the command line.
Specifically, Iused init_lapw starting with the .struct file I'm attaching. I
didn't modify any of the files that resulted from the various sub processes. I
woild be glad to send anything else you might find
No, if you use the recommended scripts / procedure for initialization.
You did not write how you did the calculations, so we can't help.
w2web / command line ? Which commands
Am 25.05.2020 um 05:57 schrieb Arthur H. Edwards:
I am jsut running a test case with GaN in the zinc blend
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