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

[Gavin Abo]

What WIEN2k version are you using?

That looks similar to problems we had with older WIEN2k versions [1], 
which have been resolved with the latest version (WIEN2k 19.2), when 
compiled with gfortran.

[1] 
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18106.html

On 5/25/2020 7:21 PM, Arthur H. Edwards wrote:
> Gavin:
>
> This is what I'm getting:
>
>   Names of point group: -43m  -43m    Td
> Number and name of space group: 216 (F -4 3 m)
> -----> check in  GaN_3dc.outputsgroup  for proper symmetry, compare
>        with your struct file and later with  GaN_3dc.outputs
>        sgroup has also produced a new struct file based on your old one.
>        If you see warnings above, consider to use the newly generated
>        struct file, which you can view (edit) now.
> -----> continue with symmetry (old case.struct) or use/edit 
> GaN_3dc.struct_sgroup ? (c/e)
> c
> next is symmery
> >   symmetry (12:20:29) Note: The following floating-point exceptions 
> are signalling: IEEE_DENORMAL
> 0.002u 0.000s 0:00.00 0.0% 0+0k 0+48io 0pf+0w
> -----> check in  GaN_3dc.outputs  the symmetry operations,
>        the point symmetries and compare with results from sgroup
>        if you find errors (often from rounding errors of positions), 
> apply x patchsymm
>
>
> -- 
>   Arthur H. Edwards
> edwardsah3 at fastmail.fm <mailto:edwardsah3 at fastmail.fm>
>
>
>
> On Mon, May 25, 2020, at 3:14 PM, Gavin Abo wrote:
>>
>> 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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