<div dir="ltr"><div class="gmail_default" style="color:#000000">Dear Peter Blaha and Gavin Abo,</div><div class="gmail_default" style="color:#000000"><br></div><div class="gmail_default" style="color:#000000">Thank you very much for your help.</div><div class="gmail_default" style="color:#000000"><br></div><div class="gmail_default" style="color:#000000">With your suggestions and modifications, now the code is writing the all the values in the case.outputirup and case.outputirdn files.</div><div class="gmail_default" style="color:#000000"><br></div><div class="gmail_default" style="color:#000000">Once again thank you very much for the support.</div><div class="gmail_default" style="color:#000000"><br></div><div class="gmail_default" style="color:#000000"><br></div><div class="gmail_default" style="color:#000000">Thanking you. </div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Thu, Oct 17, 2019 at 12:48 AM Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">With your struct file I could reproduce the problem.<br>
<br>
Unfortunately the problem is NOT in irrep, but actually and lapw1 and <br>
thus it can point to a SEVERE ERROR in lapw1 !!!<br>
<br>
The structure is :<br>
R LATTICE,NONEQUIV.ATOMS: 12 166 R-3m <br>
<br>
RELA <br>
<br>
8.259992 8.259992 250.025749 90.000000 90.000000120.000000<br>
<br>
so the problem concerns as far as I know:<br>
<br>
i) R lattices (it could also be for B ??) AND<br>
ii) very different lattice parameters (as above with 8 and 250 !!!) AND<br>
iii) RKmax is sufficiently large.<br>
<br>
In such (exotic ??) cases the generated k-vectors in lapw1 might not <br>
correspond to the smallest possible ones, but some smaller k-vectors <br>
might be missing. (It depends on KVEC1,2,3 in param.inc. There is a <br>
security check in coors, but that works only for P, H lattices, but not <br>
for R lattices).<br>
<br>
Thus I made a new check in coors.f, increasing the KVEC1,2,3 by some <br>
value until the generated k-vector list does not change anymore.<br>
<br>
As I said before, this could be a SEVERE error, which is difficult to <br>
detect (fortunately irrep finds the resulting symmetry breaking).<br>
On the other hand, as far as I understand it occurs ONLY for such <br>
extreme differences in lattice parameters.<br>
<br>
Please replace in SRC_lapw1 the attached coors.f and recompile all lapw1 <br>
versions:<br>
make; make complex<br>
and in mpi case: make rp; make cp<br>
<br>
<br>
Thanks for the report<br>
<br>
Regards<br>
<br>
<br>
On 10/16/19 12:12 PM, Peter Blaha wrote:<br>
> I can only try to reproduce your problem.<br>
> <br>
> Please send me your struct file and the case.klist_band file where the <br>
> problem occurs to my private email: <a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><br>
> <br>
> Regards<br>
> <br>
> On 10/15/19 8:09 PM, Peram sreenivasa reddy wrote:<br>
>> Dear Gavin Abo,<br>
>> Thank you very much for your replay.<br>
>><br>
>> I am using WIEN2k_18.2 (Release 17/7/2018).<br>
>><br>
>> From the grep command the system is symmorphic. The out of the "grep <br>
>> PGBSYM *" is given below.<br>
>><br>
>> FM.outputs: PGBSYM: ORDER OF LATTICE SPACE GROUP (WITH BASE) = <br>
>> 12<br>
>> FM.outputs: PGBSYM: SPACE GROUP IS SYMMORPHIC<br>
>> FM.outputs: PGBSYM: SPACE GROUP CONTAINS INVERSION<br>
>><br>
>> For this system i am trying to get the parity values at different high <br>
>> symmetry points. So, case.outputirup and case.outputirdn files are <br>
>> important to me.<br>
>><br>
>> Please let me know how to overcome the issue.<br>
>><br>
>> Thanking you.<br>
>><br>
>><br>
>><br>
>> On Mon, Oct 14, 2019 at 6:55 PM Gavin Abo <<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a> <br>
>> <mailto:<a href="mailto:gsabo@crimson.ua.edu" target="_blank">gsabo@crimson.ua.edu</a>>> wrote:<br>
>><br>
>> Is that error with WIEN2k 19.1 or with what version is the error<br>
>> occurring? There was a degeneracy issue that was fixed that existed<br>
>> in older versions [1].<br>
>><br>
>> When getting that error is the structure symmorphic or<br>
>> non-symmporhic [2]?<br>
>><br>
>> There is likely a "rotkv: cannot find (k+K)inv(Ri)" and "All<br>
>> k-vectors" block in the case.outputirup (and case.outputirdn) file<br>
>> that might be helpful for troubleshooting that error.<br>
>><br>
>> The irrep program has some limitations [3-5].<br>
>><br>
>> If I recall correctly, irrep is optional and only needed if you must<br>
>> have continuous lines in the band structure plot such that<br>
>> case.irrep can be removed (rm case.irrep) [6].<br>
>><br>
>> [1]<br>
>> <br>
>> <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19016.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg19016.html</a> <br>
>><br>
>> [2]<br>
>> <br>
>> <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08217.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg08217.html</a> <br>
>><br>
>> [3]<br>
>> <br>
>> <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14670.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg14670.html</a> <br>
>><br>
>> [4] <a href="http://susi.theochem.tuwien.ac.at/reg_user/limitations/" rel="noreferrer" target="_blank">http://susi.theochem.tuwien.ac.at/reg_user/limitations/</a><br>
>> [5]<br>
>> <br>
>> <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12811.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg12811.html</a> <br>
>><br>
>> [6]<br>
>> <br>
>> <a href="https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18527.html" rel="noreferrer" target="_blank">https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg18527.html</a> <br>
>><br>
>><br>
>> On 10/14/2019 6:30 AM, Peram sreenivasa reddy wrote:<br>
>>> Dear Wien2k,<br>
>>><br>
>>> Recently i am facing an error while running x irrep -up and x<br>
>>> irrep -dn commands.<br>
>>> The error is "rotkv: cannot find (k+K)inv(Ri)"<br>
>>><br>
>>> The SCF is completed quite well. But facing problem to get the<br>
>>> band structure.<br>
>>><br>
>>> The upirrep.def file is showing as below<br>
>>><br>
>>> 5, 'FM.irrepup', 'unknown','formatted',0<br>
>>> 6, 'FM.outputirup', 'unknown','formatted',0<br>
>>> 9, './FM.vectordn', 'unknown', 'unformatted',9000<br>
>>> 10,'./FM.vectorup', 'old', 'unformatted',9000<br>
>>> 20,'FM.struct', 'old', 'formatted',0<br>
>>><br>
>>><br>
>>> Please give any suggestions to rectify the problem.<br>
>>><br>
>>> Thanking you.<br>
>>><br>
>>> P. V. Sreenivasa Reddy,<br>
>>> NCKU, Taiwan.<br>
>> _______________________________________________<br>
>> Wien mailing list<br>
>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a> <br>
>> <mailto:<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a>><br>
>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>> SEARCH the MAILING-LIST at:<br>
>> <br>
>> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
>><br>
>><br>
>> _______________________________________________<br>
>> Wien mailing list<br>
>> <a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
>> <a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
>> SEARCH the MAILING-LIST at: <br>
>> <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
>><br>
> <br>
<br>
-- <br>
<br>
P.Blaha<br>
--------------------------------------------------------------------------<br>
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>
Phone: +43-1-58801-165300 FAX: +43-1-58801-165982<br>
Email: <a href="mailto:blaha@theochem.tuwien.ac.at" target="_blank">blaha@theochem.tuwien.ac.at</a> WIEN2k: <a href="http://www.wien2k.at" rel="noreferrer" target="_blank">http://www.wien2k.at</a><br>
WWW: <a href="http://www.imc.tuwien.ac.at/TC_Blaha" rel="noreferrer" target="_blank">http://www.imc.tuwien.ac.at/TC_Blaha</a><br>
--------------------------------------------------------------------------<br>
_______________________________________________<br>
Wien mailing list<br>
<a href="mailto:Wien@zeus.theochem.tuwien.ac.at" target="_blank">Wien@zeus.theochem.tuwien.ac.at</a><br>
<a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" rel="noreferrer" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br>
SEARCH the MAILING-LIST at: <a href="http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html" rel="noreferrer" target="_blank">http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html</a><br>
</blockquote></div>