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: .00
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 $WIE
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 of
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 Marks
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
5.635
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