I don't remember. Probably all parameters are fixed except for one of
them, then this is repeated separately for each parameter:
A, B, C fixed with changing GAMMA value, then
A, B, GAMMA fixed with changing C value, then
...
B, C, GAMMA fixed with changing A value
"x optimize" or OrthoOpt probably automatically set up the set of
calculations in this way in a job script like optimize.job and then the
job script is used to run all the calculations [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg16418.html
].
From the sounds of it, you are setting up each calculation by hand
instead of using one of the above scripts/programs to help with that.
For monoclinic optimization, make sure the monoclinic angle (i.e., the
one angle that is not equal to 90) is set as gamma. As maybe this could
cause the "SELECT" error due a symmetry break [
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12124.html
].
The "SELECT" error could also be caused by other things. See the "NO
ENERGY LIMITS FOUND IN SELECT" on page 231 under section "12 Trouble
shooting" in the WIEN2k 17.1 usersguide [
http://susi.theochem.tuwien.ac.at/reg_user/textbooks/usersguide.pdf ],
where is says:
"Usually this happens when your input is not ok, or for very ill
conditioned problems (very rare), or more likely, when “Ghostbands”
appeared (or some states were missing) because of bad energy parameters
in case.in1."
input is not ok => In an optimization, you are distorting the structure
(changing the lattice parameters). It is probably straightforward that
if you distort a structure too much (% change is too large) while you
are doing this, you could possible generate a bad case.struct file.
As the above sentence also says, it could be caused by ghost bands. To
help with that, there is section "12.1 Ghost bands" starting on page 232
in the WIEN2k usersguide.
A related error might be the QTL-B error. Refer to the links found in
the post at:
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12625.html
On 10/15/2017 8:26 PM, Shalika R. Bhandari wrote:
Dear all, Thank you for your suggestions .
Now I have a bit confusion like while optimizing monoclinic structure
does A, B,C,and GAMMA changes at the same time or we need to do them
separately?
Also while running optimization, after first cycle it shows ERROR and
stops running. LIKE THIS..
46.9u 0.0s 0:47.75 98.4% 0+0k 3696+40656io 12pf+0w
1.3u 0.0s 0:01.59 89.3% 0+0k 73552+35336io 6pf+0w
clmextrapol_lapw has generated a new RELAX.clmdn
hup: Command not found.
changing RELAX.in2c
changing RELAX.in2_ls
changing RELAX.in2_st
changing RELAX.in2_sy
LAPW0 END
SELECT - Error
> stop error
ERROR status in RELAX_mon____1.00
I Want some more suggestions to resolve this problem sir.
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