I can only try to reproduce your problem.
Please send me your struct file and the case.klist_band file where the
problem occurs to my private email: pbl...@theochem.tuwien.ac.at
Regards
On 10/15/19 8:09 PM, Peram sreenivasa reddy wrote:
Dear Gavin Abo,
Thank you very much for your replay.
I am using WIEN2k_18.2 (Release 17/7/2018).
From the grep command the system is symmorphic. The out of the "grep
PGBSYM *" is given below.
FM.outputs: PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) = 12
FM.outputs: PGBSYM: SPACE GROUP IS SYMMORPHIC
FM.outputs: PGBSYM: SPACE GROUP CONTAINS INVERSION
For this system i am trying to get the parity values at different high
symmetry points. So, case.outputirup and case.outputirdn files are
important to me.
Please let me know how to overcome the issue.
Thanking you.
On Mon, Oct 14, 2019 at 6:55 PM Gavin Abo <gs...@crimson.ua.edu
<mailto:gs...@crimson.ua.edu>> wrote:
Is that error with WIEN2k 19.1 or with what version is the error
occurring? There was a degeneracy issue that was fixed that existed
in older versions [1].
When getting that error is the structure symmorphic or
non-symmporhic [2]?
There is likely a "rotkv: cannot find (k+K)inv(Ri)" and "All
k-vectors" block in the case.outputirup (and case.outputirdn) file
that might be helpful for troubleshooting that error.
The irrep program has some limitations [3-5].
If I recall correctly, irrep is optional and only needed if you must
have continuous lines in the band structure plot such that
case.irrep can be removed (rm case.irrep) [6].
[1]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19016.html
[2]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08217.html
[3]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14670.html
[4] http://susi.theochem.tuwien.ac.at/reg_user/limitations/
[5]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12811.html
[6]
https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18527.html
On 10/14/2019 6:30 AM, Peram sreenivasa reddy wrote:
Dear Wien2k,
Recently i am facing an error while running x irrep -up and x
irrep -dn commands.
The error is "rotkv: cannot find (k+K)inv(Ri)"
The SCF is completed quite well. But facing problem to get the
band structure.
The upirrep.def file is showing as below
5, 'FM.irrepup', 'unknown','formatted',0
6, 'FM.outputirup', 'unknown','formatted',0
9, './FM.vectordn', 'unknown', 'unformatted',9000
10,'./FM.vectorup', 'old', 'unformatted',9000
20,'FM.struct', 'old', 'formatted',0
Please give any suggestions to rectify the problem.
Thanking you.
P. V. Sreenivasa Reddy,
NCKU, Taiwan.
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--
P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
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