[Wien] New installation of W2k

[Arthur H. Edwards]

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



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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