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

[Yi yoo soo]

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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