Respected Sir
Thanks for your help. It's working fine now. but why
this message is printing
LAPW1 END
[1] - Done ( ( $remote $machine[$p] "cd
$PWD;$set_OMP_NUM_THREADS;$t $taskset0 $exe ${def}_$loop.def ;fixerror_lapw
${def}_$loop"; rm -f
The c in the .struct attached corrected to 5.63516 but it still
completed in 7 cycles:
username@computername:~/test$ ls -l
total 4
-rw-r--r-- 1 username username 3782 Dec 26 11:48 test.struct
username@computername:~/test$ init -b
...
username@computername:~/test$ run
...
in cycle 7 ETEST:
In the .bashrc file you posted, I see:
# If not running interactively, don't do anything
case $- in
*i*) ;;
*) return;;
esac
Have you check if that is returning before WIENROOT is set which could
lead to the "lapw1c: command not found".
If that this the case, the post at the
Can you provide more information to try to reproduce the error?
I'm using the patches at [1] with WIEN2k gfortran compiled [2] but I
must have something different in my calculation setup because it
completes successfully in cycle 7 on my system:
username@computername:~/wiendata/test$ cat
This is not reproducible.
structure and RMTs are ok.
Maybe you mixed spin-pol and non-spin-pol. calc ?
make a new directory, copy struct file, (or use makestruct)
init -b
run
No problems.
Am 26.12.2021 um 18:29 schrieb Igor I Mazin:
I cannot get my test run past MIXAR. I have done thousands
Possibilities:
1. You have initialized wrong
2. Your RMTs are too close (they don't have to be overlapping)
3. You have old broyd files.
Guessing. 99.9% probability it is something you are not doing right. It
is Xmas, so am not going to try and reproduce it. Sorry.
--
Professor Laurence
I cannot get my test run past MIXAR. I have done thousands of WIEN
calculations in my life, with all sort of complex structures, and cannot
get this one simple bcc test case.
here is the head of my struct file:
test
B LATTICE,NONEQUIV.ATOMS: 1 229 Im-3m
RELA
Dear wien2k user,
i have installed wien2k_21.1 in master node of
a cluster consisting of two nodes only without any compilation error. it's
working fine with serial calculations but when i tried it for k point
parallel calculations using test_case directory it gives
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