[Wien] Reg: Error in irrep step in FM case
Peter Blaha
pblaha at theochem.tuwien.ac.at
Wed Oct 16 18:48:05 CEST 2019
With your struct file I could reproduce the problem.
Unfortunately the problem is NOT in irrep, but actually and lapw1 and
thus it can point to a SEVERE ERROR in lapw1 !!!
The structure is :
R LATTICE,NONEQUIV.ATOMS: 12 166 R-3m
RELA
8.259992 8.259992 250.025749 90.000000 90.000000120.000000
so the problem concerns as far as I know:
i) R lattices (it could also be for B ??) AND
ii) very different lattice parameters (as above with 8 and 250 !!!) AND
iii) RKmax is sufficiently large.
In such (exotic ??) cases the generated k-vectors in lapw1 might not
correspond to the smallest possible ones, but some smaller k-vectors
might be missing. (It depends on KVEC1,2,3 in param.inc. There is a
security check in coors, but that works only for P, H lattices, but not
for R lattices).
Thus I made a new check in coors.f, increasing the KVEC1,2,3 by some
value until the generated k-vector list does not change anymore.
As I said before, this could be a SEVERE error, which is difficult to
detect (fortunately irrep finds the resulting symmetry breaking).
On the other hand, as far as I understand it occurs ONLY for such
extreme differences in lattice parameters.
Please replace in SRC_lapw1 the attached coors.f and recompile all lapw1
versions:
make; make complex
and in mpi case: make rp; make cp
Thanks for the report
Regards
On 10/16/19 12:12 PM, Peter Blaha wrote:
> 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: pblaha at 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 <gsabo at crimson.ua.edu
>> <mailto:gsabo at 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
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at
WWW: http://www.imc.tuwien.ac.at/TC_Blaha
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