[Wien] New installation of W2k

Arthur H. Edwards edwardsah3 at fastmail.fm
Tue May 26 04:43:04 CEST 2020 

YES! So, I downloaded and compiled 19.2 three days ago, including, for the first time openblas. However, deep in my .cshrc file, it seems that I'm still pointing to an older version of WIEN2k. It seems that W2k has stopped putting $WIENROOT, etc. at the bottom of .cshrc. Now, when I run init_lapw I get:

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 symmetry
> symmetry (20:38:44) SPACE GROUP DOES NOT CONTAIN INVERSION
0.000u 0.002s 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

and the directory contains

GaN_3dc.in0_st GaN_3dc.outputkgen GaN_3dc.struct_setrmt
GaN_3dc.in1c GaN_3dc.outputnn GaN_3dc.struct_sgroup
GaN_3dc.in1_st GaN_3dc.outputs GaN_3dc.struct_st
GaN_3dc.in2c GaN_3dc.outputsgroup GaN_3dc.vspdn_st

I can't thank you enough for sticking with this through several iterations. Now, I hope that my next questions will be more substantive.

Art Edwards


-- 
 Arthur H. Edwards
edwardsah3 at fastmail.fm



On Mon, May 25, 2020, at 7:34 PM, Gavin Abo wrote:
> 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
>> 
>> 
>> 
>> 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
>>>> 
>>>> 
>>>> 
>>>> 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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