[Wien] New installation of W2k

[Gavin Abo]

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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