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@computername:~/wiendata/TiC$ ls
TiC.struct
username@computername:~/wiendata/TiC$ init_lapw -b
...
init_lapw finished ok
username@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@computername:~/wiendata/TiC$ gedit TiC.in0
username@computername:~/wiendata/TiC$ run_lapw &> stdout
username@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@computername:~/wiendata/TiC$ cat *.error
'LAPW0' - Invalid XC_SWITCH set. Please choose a valid potential option!
username@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@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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