[Wien] lapw0.def failed

[Gavin Abo]

In your post below, it looks like you only provided a part of the 
case.dayfile.

What about stdout and the error files, were there any additional 
information in them?

You will probably have different messages, but an example with TiC is 
shown below.  The TiC.struct parameters were taken from the table under 
chapter 3.6 in the WIEN2k 13.1 usersguide currently on the website 
(which is also used for WIEN2k 23.2) [ 
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ].

username at computername:~/wiendata/TiC$ ls
TiC.struct
username at computername:~/wiendata/TiC$ init_lapw -b
...
   init_lapw finished ok
username at computername:~/wiendata/TiC$ cat *.in0
TOT  XC_PBE (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)
NR2V      IFFT      (R2V)
    45   45   45    2.00  1 NCON 9  # min IFFT-parameters, enhancement 
factor, iprint, NCON n
username at computername:~/wiendata/TiC$ gedit TiC.in0
username at computername:~/wiendata/TiC$ run_lapw &> stdout
username at computername:~/wiendata/TiC$ cat *.dayfile

Calculating TiC in /home/username/wiendata/TiC
on computername with PID 215842
using WIEN2k_23.2 (Release 9/3/2022) in /home/username/WIEN2k


     start     (Thu Jul 20 12:12:47 AM MDT 2023) with lapw0 (40/99 to go)

     cycle 1     (Thu Jul 20 12:12:47 AM MDT 2023)     (40/99 to go)

 >   lapw0          (00:12:47) 0.020u 0.036s 0:00.05 100.0% 0+0k 0+24io 
1pf+0w

 > stop error

username at computername:~/wiendata/TiC$ cat *.error
  'LAPW0' - Invalid XC_SWITCH set. Please choose a valid potential option!
username at computername:~/wiendata/TiC$ cat stdout
Invalid potential option chosen (check lapw0.error)
grep: *scf1*: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw2*.error: No such file or directory
grep: lapw1*.error: No such file or directory
grep: lapw1*.error: No such file or directory

 > stop error
username at computername:~/wiendata/TiC$ cat *.in0
TOT  XC_PB (XC_LDA,XC_PBESOL,XC_WC,XC_MBJ,XC_SCAN)
NR2V      IFFT      (R2V)
    45   45   45    2.00  1 NCON 9  # min IFFT-parameters, enhancement 
factor, iprint, NCON n

The cause of the above error is because during the "gedit TiC.in0" step, 
while viewing the TiC.in0 file, the "E" in "XC_PBE" accidentally got 
removed and saved as "XC_PB".

On 7/19/2023 5:24 PM, Brik Hamida wrote:
> Dear,
>
> I installed wien2k_23.2 using this video : 
> https://www.youtube.com/watch?v=wXCbK2WuZVw
>
> When I do the run_lapw command in terminal or start SCF cycle , I have 
> this problem :
>      start 	(20 جويلية, 2023 CET 12:13:45 ص) with lapw0 (40/99 to go)
>
>      cycle 1 	(20 جويلية, 2023 CET 12:13:45 ص) 	(40/99 to go)
>
> >   lapw0      	(00:13:45) 0.000u 0.000s 0:00.00 0.0%	0+0k 0+0io 0pf+0w
> error: command   /home/hmd/wien2k23/lapw0 lapw0.def   failed
>
> >   stop error
>
>
> Please can someone help me.Thanks
>
> Best regards
> Brik
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