question about an error on out file using fleurmax6

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#1 | question about an error on out file using fleurmax6 datum

Tue Jun 07, 2022 10:34 pm

Dear experts,
I start using fleurmax6 and started running my job.
However, i am following this error in my output file

" ***************ERROR***************
No LO's but skiplo
***************ERROR***************"

and after this job ends.
Is it related to some installation or need some editing in my input file?

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#2 | RE: question about an error on out file using fleurmax6 datum

Wed Jun 08, 2022 4:48 pm

Do you have an enpara file in the working directory?

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#3 | RE: question about an error on out file using fleurmax6 datum

Thu Jun 09, 2022 2:25 am

Thank you so much for your reply, it really means a lot to me.
yes, i have enpara file that looks like this,
"""
energy parameters for window 1 spin 1 mix= 1.000000
atom s p d f
--> 1 4.00000 4.00000 4.00000 4.00000 change: FFFF skiplo: 5
--> lo 3.00000
--> change F
--> 2 4.00000 4.00000 4.00000 4.00000 change: FFFF skiplo: 5
--> lo 3.00000
--> change F
--> 3 4.00000 4.00000 3.00000 4.00000 change: FFFF skiplo: 0
--> 4 4.00000 4.00000 3.00000 4.00000 change: FFFF skiplo: 0
--> 5 6.00000 6.00000 5.00000 5.00000 change: FFFF skiplo: 0
--> 6 6.00000 6.00000 5.00000 5.00000 change: FFFF skiplo: 0
energy parameters for window 1 spin 2 mix= 1.000000
atom s p d f
--> 1 4.00000 4.00000 4.00000 4.00000 change: FFFF skiplo: 5
--> lo 3.00000
--> change F
--> 2 4.00000 4.00000 4.00000 4.00000 change: FFFF skiplo: 5
--> lo 3.00000
--> change F
--> 3 4.00000 4.00000 3.00000 4.00000 change: FFFF skiplo: 0
--> 4 4.00000 4.00000 3.00000 4.00000 change: FFFF skiplo: 0
--> 5 6.00000 6.00000 5.00000 5.00000 change: FFFF skiplo: 0
--> 6 6.00000 6.00000 5.00000 5.00000 change: FFFF skiplo: 0

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#4 | RE: question about an error on out file using fleurmax6 datum

Fri Jun 10, 2022 2:58 pm (Last edited: Fri Jun 10, 2022 2:59 pm)

Your enpara file probably doesn't fit to the Fleur input file. For most purposes we don't use an explicit enpara file anymore. I guess you have it as a leftover from a calculation with an older fleur version in the same directory. Could you try starting with a fresh input in a new directory?

Especially with these integer numbers in the enpara file everything that is parameterized there is already parameterized in the newer Fleur input file. These are the "energyParameters" entries in the atomSpecies section of the Fleur input file. See, e.g., https://www.flapw.de/MaX-6.0/documentati...species-section

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#5 | RE: question about an error on out file using fleurmax6 datum

Fri Jun 24, 2022 2:31 am

Thank you so much, I was loading both modules. Started from the new directory and it solve my problem.

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