[Wien] [SPAM?] Re: New installation of W2k

[Gavin Abo]

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 at 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 at 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
> edwardsah3 at fastmail.fm <mailto:edwardsah3 at 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 at 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 at 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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>
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