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 lstart
(c/e)
c
File is unavailable.
-----> in GaN_3db.in1_st select RKmax ( usually 5.0 - 9.0 ), LVNS
and LOs
-----> in GaN_3db.in2_st select GMAX and Fermi-Energy method
> inputfiles prepared (05:41:45)
inputfiles prepared
inversion is NOT present
> inputfiles for lapw1c/2c prepared, no inversion present (05:41:45)
...
init_lapw finished ok
username@computername:~/wiendata/GaN_3db$ ls -l *.in1* *.in2*
-rw-rw-r-- 1 username username 563 May 25 05:44 GaN_3db.in1c
-rw-rw-r-- 1 username username 563 May 25 05:44 GaN_3db.in1_st
-rw-rw-r-- 1 username username 297 May 25 05:41 GaN_3db.in2c
-rw-rw-r-- 1 username username 171 May 25 05:41 GaN_3db.in2_ls
-rw-rw-r-- 1 username username 297 May 25 05:41 GaN_3db.in2_st
-rw-rw-r-- 1 username username 126 May 25 05:40 GaN_3db.in2_sy
On 5/25/2020 12:37 AM, Peter Blaha wrote:
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 symmetry and correctness of your struct file. Once this
has passed without errors, initialize in batch mode:
init_lapw -h (for options)
init -b -.....
Check the output on the screen for problems.
If necessary you can repeat this command with different options.
Regards
Am 25.05.2020 um 08:05 schrieb Arthur H. Edwards:
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 useful.
Art Edwards
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