[Wien] Error in spaghetti (irrep?)

[hamid salehi]

Dear Sir

1-I have Start SCF and this Maseage appear
 "ERROR Bad Header What those means?
2-I have Start DOS and Not plot Dos What those means?
best wishes


--- Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote:

> TOLDG of 0.5E-3 is meaningless.
> 
> Degenerate eigenvalues should be degenerate to about
> 2.E-8, thus maybe my
> recommendation to increase TOLDG slightly.
> 
> A few more points: ONLY at Gamma and A (maybe I
> missed some others) there
> are 2-dimensional representations (degenerate
> eigenvalues). At your knum=7
> all eigenvalues are non-degenerate and do not need
> to be identical.
> At Gamma you have eg:
>                    
>      -0.0384385   -0.0275091   -0.0275090  
> -0.0252905   -0.0242101
>      -0.0242100   -0.0212862   -0.0212862  
> -0.0190025   -0.0186596
> 
> 2+3, 5+6 and 7+8 should most likely be degenerate,
> but only 7+8 are.
> TOLDG should be set such that also 2+3 are
> "degenerate".  
> 
> In order to test spaghetti, I need case.struct,
> case.output1up, 
> case.outputirrup,case.irrepup and case.insp
> 
> Please send some "non-parallel" test.
> 
> > 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.
> 
> 
>                                       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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Hamdollah Salehi
Dept of Physics
Shaid Chamran University
Ahwaz IRAN
faxs


		
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