[Wien] SCF Parallel running error with core hole modification using TELNES

[Peter Blaha]

ALWAYS: when a scf-calcuation has finish, use "save_lapw" to save these 
results. (this removes the *broyd* files, which contain the density 
history).
Then you can make a change (like a core-hole) and run another scf-cycle.

Guess what "mixer" should "think", when he had converged a density and 
suddenly he gets a completely different density. How should he 
extrapolate the next mixed density ?

Yi yoo soo schrieb:
> Dear, Prof. Blaha,
> 
>  
> 
> Thanks for your helps and comments about parallel running in SMP system. 
> I could solve the problems of running in parallel mode with modifying 
> set up files of ssh and sshd and changing .machines file.
> 
>  
> 
> In this time, I have faced a problem of occurring error on SCF running 
> with modifying case.inc and case.in2 files to introduce core hole effect 
> on ELNES spectrum. To calculate the ELNES spectrum, I did these procedure.
> 
>  
> 
> I used small super cell (generated with F type super cell) MgO (2x2x2) 
> with single 1s core hole on randomly selected Mg atom. (I tried to 
> calculate Mg K-edge with single Mg 1s core hole)
> 
> To modify case.inc and case.in2, I subtracted the one core electron with 
> decreasing 1s occupation number of single Mg from 2 to 1;
> 
> and I add extra valence electron by modifying case.in2 file with 
> increasing number of valence electron.
> 
> After modifying these files, I tried to run SCF in parallel mode (-cc 
> 0.001 –ec 0.0001).
> 
> However it crashed with some error message (see below attached file).
> 
> After that, I just re-run the SCF after removing all SXF files and 
> related data files (case.broyd#);
> 
> then it works properly and presents the ELNES spectrum similar to 
> previously reported calculation results.
> 
>  
> 
> Firstly, I guessed that it could be the problem of large mixing factor, 
> however it works even though I did not change any parameters related to 
> construct initial electron density (generated lstart program). I am just 
> wondering why this thing happens on SCF running; and is it the problem 
> of setting mixing factor or modifying procedure of making core hole on 
> single Mg atom?
> 
>  
> 
>  
> 
> This attached file is STDOUT of case directory.
> 
> ------------------------------------------------------------------------
> 
> LAPW0 END
> 
>  LAPW1 END
> 
>  LAPW1 END
> 
>  LAPW1 END
> 
>  LAPW1 END
> 
>  LAPW1 END
> 
>  LAPW1 END
> 
>  LAPW1 END
> 
>  LAPW1 END
> 
>  LAPW1 END
> 
> LAPW2 - FERMI; weighs written
> 
>  LAPW2 END
> 
>  LAPW2 END
> 
>  LAPW2 END
> 
>  LAPW2 END
> 
>  LAPW2 END
> 
>  LAPW2 END
> 
>  LAPW2 END
> 
>  LAPW2 END
> 
>  LAPW2 END
> 
>  SUMPARA END
> 
>  CORE  END
> 
>  MIXER END
> 
> ec cc and fc_conv 0 0 1
> 
> in cycle 2    ETEST: 0   CTEST: 0
> 
>  LAPW0 END
> 
>  LAPW1 END
> 
>  LAPW1 END
> 
>  LAPW1 END
> 
>  LAPW1 END
> 
>  LAPW1 END
> 
>  LAPW1 END
> 
>  LAPW1 END
> 
>  LAPW1 END
> 
>  LAPW1 END
> 
> LAPW2 - FERMI; weighs written
> 
>  LAPW2 END
> 
>  LAPW2 END
> 
>  LAPW2 END
> 
>  LAPW2 END
> 
>  LAPW2 END
> 
>  LAPW2 END
> 
>  LAPW2 END
> 
>  LAPW2 END
> 
>  LAPW2 END
> 
>  SUMPARA END
> 
>  CORE  END
> 
> forrtl: severe (67): input statement requires too much data, unit 32, 
> file /data/wien2k_data/Calc_Test_MgO_7/Calc_Test_MgO_7.broyd2001
> 
> Image              PC                Routine            Line        
> Source            
> 
> mixer              00000000004E87CD  Unknown               Unknown  Unknown
> 
> mixer              00000000004E72D5  Unknown               Unknown  Unknown
> 
> mixer              000000000048F7F9  Unknown               Unknown  Unknown
> 
> mixer              0000000000442E18  Unknown               Unknown  Unknown
> 
> mixer              0000000000442628  Unknown               Unknown  Unknown
> 
> mixer              0000000000469830  Unknown               Unknown  Unknown
> 
> mixer              000000000046791A  Unknown               Unknown  Unknown
> 
> mixer              00000000004286E4  Unknown               Unknown  Unknown
> 
> mixer              0000000000416555  Unknown               Unknown  Unknown
> 
> mixer              00000000004037CC  Unknown               Unknown  Unknown
> 
> libc.so.6          0000003BC741D974  Unknown               Unknown  Unknown
> 
> mixer              00000000004036D9  Unknown               Unknown  Unknown
> 
>  
> 
>>   stop error
> 
> ------------------------------------------------------------------------
> 
>  
> 
> Thank you very much for your help in advance.
> 
>  
> 
> Sincerely, Yoo Soo
> 
>  
> 
>  
> 
> *School of Earth and Environmental Science, Seoul National University, 
> Korea*
> 
> *Yi yoo soo*
> 
> *e-mail: yys2064 at snu.ac.kr  OR  yiyoosoo at gmail.com*
> 
> *office: +82-2-877-3072*
> 
> *mobile: +82-10-2655-2064*
> 
>  
> 
> 
> ------------------------------------------------------------------------
> 
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> Wien at zeus.theochem.tuwien.ac.at
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-- 
-----------------------------------------
Peter Blaha
Inst. Materials Chemistry, TU Vienna
Getreidemarkt 9, A-1060 Vienna, Austria
Tel: +43-1-5880115671
Fax: +43-1-5880115698
email: pblaha at theochem.tuwien.ac.at
-----------------------------------------