[Wien] Error in spaghetti (irrep?)

[EB Lombardi]

Dear Prof Blaha

Increasing TOLDG up to 0.5E-3, the number of errors in spaghetti are 
reduced systematically. However, even for TOLDG =0.5E-3, all errors do 
not disapperar. Is this a reasonable value for TOLDG?

For each k-point at which an error occurs in the new plot, there are two 
eigenvalues close together which 'float' alone and are not 'joined' to 
other eigenvalues in the spaghetti plot.
In outputir, these points are skipped (they correspond to the incorrect 
points in spaghetti):
Spin up:   knum=7, bnd 17,   knum=14, bnd 17,   in outputirup_1
Spin dn:   knum=6, bnd 17,   knum=9, bnd 17,    in  outputirdn_1  and  
knum=10, bnd17   in outputirdn_4
Other bands have =?? (eg SpinUP band 44 of knum 7 and band 48 of knum 
14) most likely due to the earlier point's problem.

For knum=7 (eigenvalues below) band 17 (-0.9725160) differs by 0.0004 
from its previous eigenvalue, while band 44 (-0.0969005) differs by 
-0.0000012 which seems strange with TOLDG=0.5E-3?
All the other differences are of similar size and smaller than 0.5E-3. 
For the spin down point knum=10, bnd 17 in outputirdn_4, the difference 
is 0.4E-6.

     K=   0.15000   0.00000   0.00000             (knum=7)
     -3.8395122   -2.1050534   -2.1050530   -2.1023162   -1.0487342
     -1.0139718   -1.0130222   -1.0122362   -1.0075969   -0.9951106
     -0.9878561   -0.9783544   -0.9770046   -0.9769033   -0.9748384
     -0.9729166  *-0.9725160*  -0.9616254   -0.9609163   -0.9583208
     -0.1549498   -0.1527483   -0.1464105   -0.1450850   -0.1439287
     -0.1379788   -0.1367145   -0.1312673   -0.1306861   -0.1283666
     -0.1260235   -0.1256493   -0.1245272   -0.1151976   -0.1142609
     -0.1137208   -0.1116372   -0.1089792   -0.1078344   -0.1063183

     -0.1057823   -0.1011095   -0.1005828  *-0.0969005*  -0.0968993
     -0.0921372   -0.0910378   -0.0881868   -0.0881706   -0.0838515

I am sending the new spaghetti files (for TOLDG=0.5E-3) and output files 
directly to your e-mail.

Thank you
Enrico


Peter Blaha wrote:

>When you check the outputirr* file, you see that it does not find the
>2-dimensional representations at Gamma.
>
>I suggest to set in SRC_irrep/param.inc  the value of
>
>     PARAMETER (TOLDG=0.5E-8)
>
>somewhat bigger (try 0.5E-7, and increase it further when necessary)
>
>Recompile, cp irrep ..
>and rerun irrep. Check outputirrep*
>
>PS: From the data you sent I could not see how big the breaking of the 
>degeneracy is. If it is much bigger, one has to search for the reason of
>this.
>
>  
>
>>I have been having a problem with spaghetti plots in which the 'lines' option
>>does not produce correct output, while using circles only, the output is
>>correct.
>>
>>I am attaching two such spaghetti plots (up/dn). The error occurs particularly
>>between the Gamman and M points, and between the Gamma and A points. This
>>seems to be a problem in irrep.
>>    
>>
>
>
>                                      P.Blaha
>--------------------------------------------------------------------------
>Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
>Phone: +43-1-58801-15671             FAX: +43-1-58801-15698
>Email: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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