[CP2K:4840] Re: PDOS eigenvalue order

Andrei Buin phqu... at gmail.com
Mon Dec 9 21:05:03 CET 2013


Dear Matt,
None of these applies. The SCF cycle has converged. I have seen it at
even converged geometry.
Input files are attached.





On Mon, Dec 9, 2013 at 2:17 PM, Matt W <MattWa... at gmail.com> wrote:
> Hi,
>
> Did your calculation converge successfully? If your solution isn't converged
> fairly well then who know what you'll get.
>
> If it did appear to converge, perhaps try a different minimizer - DIIS could
> get stuck in a local minima if you are very unlucky (or have unpleasant
> system).
>
> If neither of these seem to apply, please post full input files etc.
>
> Cheers,
>
> Matt
>
> On Monday, December 9, 2013 5:40:40 PM UTC, Andrei Buin wrote:
>>
>> Dear all,
>>
>> I was wondering if it is normal to have this type of ordering of
>> eigenvalues in the pdos file.
>>
>> # Projected DOS for atomic kind Pb at iteration step i = 540, E(Fermi) =
>> 0.072883 a.u.
>> #     MO Eigenvalue [a.u.]      Occupation                 s
>> p                 d
>>      ....
>>     7981          0.004495        2.000000        0.11705982
>> 0.02861201        0.01369658
>>     7982          0.005730        2.000000        0.12516180
>> 0.03451644        0.00709261
>>     7983          0.005834        2.000000        0.12674687
>> 0.03531375        0.00666399
>>     7984          0.006006        2.000000        0.12859707
>> 0.03430205        0.00744926
>>     7985          0.006056        2.000000        0.13726660
>> 0.03409604        0.00841194
>>     7986          0.006114        2.000000        0.21468594
>> 0.02745508        0.01989983
>>     7987          0.006182        2.000000        0.22189804
>> 0.02643502        0.02086012
>>     7988          0.006601        2.000000        0.19268975
>> 0.01411121        0.03255619
>>     7989          0.006750        2.000000        0.20505576
>> 0.02435224        0.02303794
>>     7990          0.006815        2.000000        0.20548082
>> 0.02373358        0.02361931
>>     7991          0.007112        2.000000        0.19108463
>> 0.00649621        0.03935343
>>     7992          0.007175        2.000000        0.18625811
>> 0.00545779        0.03972004
>>     7993          0.007503        2.000000        0.20098929
>> 0.01282663        0.03124547
>>     7994          0.007742        2.000000        0.21407923
>> 0.03881357        0.00614239
>>     7995          0.007813        2.000000        0.21551200
>> 0.03891911        0.00565529
>>     7996          0.008036        2.000000        0.21424815
>> 0.03856012        0.00590191
>>     7997          0.008115        2.000000        0.21640133
>> 0.03841567        0.00587584
>>     7998          0.008566        2.000000        0.20467680
>> 0.01416412        0.03225512
>>     7999          0.010905        2.000000        0.23558186
>> 0.02302060        0.01355226
>>     8000          0.011195        2.000000        0.23679820
>> 0.02334945        0.01386155
>>     8001          0.016148        2.000000        0.27921317
>> 0.02606251        0.00193744
>>     8002          0.072883        2.000000        0.01807970
>> 0.65223447        0.02492776
>>     8003          0.068176        0.000000        0.02545775
>> 0.64581448        0.02716614
>>     8004          0.081084        0.000000        0.00059945
>> 0.72019873        0.01097938
>>     8005          0.081277        0.000000        0.00120481
>> 0.72019774        0.00868186
>>     8006          0.081446        0.000000        0.00074060
>> 0.72019106        0.01058427
>>    ....
>>
>> Does it affect energy calculation, too(is it the same ordering in the
>> energy calculation) ?
>> I can see that eigenvalue 8003 should come first as compared  to 8002.
>>
>> With Best Regards, Andrei Buin.
>>
>>
>>
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