Are you getting during the "x symmetry" step of init_lapw that it "does
not contain inversion"?
-----> continue with symmetry (old case.struct) or use/edit
GaN_3db.struct_sgroup ? (c/e)
c
next is symmetry
> symmetry (14:50:47) SPACE GROUP DOES NOT CONTAIN INVERSION
0.0u 0.0s 0:00.03 0.0% 0+0k 160+48io 1pf+0w
The init_lapw script does a check using grep, is grep working ok and
showing after "x symmetry" that the output file "does not contain
inversion"?
username@computername:~/wiendata/GaN_3db$ grep INVERSION *.outputs
PGBSYM: SPACE GROUP DOES NOT CONTAIN INVERSION
The messages that you seem to be missing in the output on the screen in
the terminal appear to be related to the echo command. Are you running
init_lapw directly in the terminal, or are you perhaps running from
within a job script, or do you know if you perhaps you have something
set on your system that might be redirecting echo from the terminal to
somewhere else like an output file? You might check if the echo command
is working for example with:
username@computername:~/wiendata/GaN_3db$ echo $WIENROOT
/home/username/WIEN2k
On 5/25/2020 2:07 PM, Arthur H. Edwards wrote:
Gavin:
Thanks for your response.
Fopr some reason, when I run this I don't get a message that there is
no inversion. Here is the snippet.
-----> continue with kgen or edit the GaN_3dc.inst file and rerun
lstart (c/e)
c
-----> in GaN_3dc.in1_st select RKmax ( usually 5.0 - 9.0 ), LVNS
and LOs
-----> in GaN_3dc.in2_st select GMAX and Fermi-Energy method
> inputfiles prepared (12:23:21)
inputfiles prepared
next is kgen
> kgen (12:23:21) 24 symmetry operations without inversion
inversion added (non-spinpolarized non-so calculation)
NUMBER OF K-POINTS IN WHOLE CELL: (0 allows to specify 3 divisions of G)
I'm missing the line after inputfiles prepared, yet, in the kgen call,
you see that no inversion is flagged.
Art Edwards
--
Arthur H. Edwards
edwards...@fastmail.fm <mailto:edwards...@fastmail.fm>
On Mon, May 25, 2020, at 5:56 AM, Gavin Abo wrote:
FYI, it looks like case.in1(c) and case.in2(c) is automatically
created (in WIEN2k 19.2) around the "inputfiles prepared" when "c" is
answered for the following question:
username@computername:~/wiendata/GaN_3db$ 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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