[Wien] Failed SCF calculation in the 1st iteration using 12.1 version of the WIEN2K

[Peter Blaha]

Definitely, without eigenvalues from lapw1, lapw2 must fail.

I can see that the MATRIX SIZE is different which could be due to different sphere sizes
(which is possible, since setrmt has been changed). Please check.

Check also all case.output1 files for any possible message/difference.

Probably the diagonalization in the mkl stopped without a severe error ....

Am 02.10.2012 07:09, schrieb yedu kondalu:
> Dear Prof. P. Blaha and users,
>
> Thank you very much for your reply.
>
> The job failed in the 1st iteration itself.  However, LAPW0 and LAPW1 ENDS successfully for the 1st iteration.  But the eigen values corresponds to LAPW1 are not printed in
> case.scf1 using 12.1.  But, When I stopped the calculation in the first iteration after LAPW1 END using 11.1 version, it prints eigen values.
>
> Here I gave the case.scf1 of the two versions (12.1 and 11.1) of same compound.
>
> _output of case.scf1 using 12.1:_
>
>           K=   0.00000   0.00000   0.00000            1
> :RKM  : MATRIX SIZE  429LOs:  36  RKM= 6.96  WEIGHT= 1.00  PGR:
>         EIGENVALUES ARE:
>         ********************************************************
>
> :KPT   :      NUMBER OF K-POINTS:    45
>
> _output of case.scf1 using 11.1_:
>
>          K=   0.00000   0.00000   0.00000            1
> :RKM  : MATRIX SIZE  473LOs:  36  RKM= 6.96  WEIGHT= 1.00  PGR:
>         EIGENVALUES ARE:
> :EIG00001:      -1.6898027   -1.6758041   -1.3960105   -1.3940516   -0.8205742
> :EIG00006:      -0.7942918   -0.6024596   -0.6024596   -0.5845062   -0.5825610
> :EIG00011:      -0.5825610   -0.5702513   -0.0748293   -0.0664489   -0.0625476
> :EIG00016:      -0.0625476   -0.0202695   -0.0202695    0.0288059    0.0527320
> :EIG00021:       0.0527320    0.1018643    0.1018643    0.1060363    0.5065079
> :EIG00026:       0.5631077    0.6238785    0.6298403    0.6487253    0.6860901
> :EIG00031:       0.7157405    0.7612291    0.7612291    0.7680134    0.8013418
> :EIG00036:       0.8013418    0.8911569    0.9299060    0.9410994    0.9888646
> :EIG00041:       0.9888646    1.0058722    1.0058722    1.0533066    1.0533066
> :EIG00046:       1.0635228    1.0772185    1.0804822    1.0868166    1.0982718
>
> :EIG00051:       1.0982718    1.1537972    1.2434591    1.2434591    1.2550324
> :EIG00056:       1.2550324    1.3172408    1.3347544    1.3767220    1.3930606
> :EIG00061:       1.3930606    1.4057590    1.4484745    1.5276483    1.5661058
> :EIG00066:       1.6270777    1.7415053    1.7415053    1.7917379    1.7917379
> :EIG00071:       1.7930053    1.8705100    1.8928270    1.9223032    1.9816030
> :EIG00076:       1.9816030    2.0131842    2.0131842    2.0281236    2.0281236
> :EIG00081:       2.0526675    2.0586714    2.0662402    2.0802007    2.0820694
> :EIG00086:       2.1728763    2.1757031    2.3125330    2.3272525    2.3320313
> :EIG00091:       2.3320313    2.3670852    2.3670852
>         ********************************************************
>
> :KPT   :      NUMBER OF K-POINTS:    45
>
> Does this is the reason for job failure in the 1st iteration ?  Thanks in advance ..
>
>
>
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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: blaha at theochem.tuwien.ac.at    WWW: http://info.tuwien.ac.at/theochem/
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