[Wien] lapw1 error

[Santhy Jaiker]

Dear Blaha,
I tried with RKmax=8.5.  In scf calcultion, after 17th iteration it stopped due to error.
I copied the from 14 to 17th iteration.  This  time additionaly it shows that atest:subscription out of range form 15th iteration.

in cycle 14    ETEST: .0000450000000000   CTEST: .0008515
 LAPW0 END
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 1 1 0
in cycle 15    ETEST: .0000295000000000   CTEST: -.0006866
 LAPW0 END
atest: Subscript out of range.
atest: Subscript out of range.
atest: Subscript out of range.
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 1 1 0
in cycle 16    ETEST: .0000190000000000   CTEST: -.0007273
 LAPW0 END
atest: Subscript out of range.
atest: Subscript out of range.
atest: Subscript out of range.
 LAPW1 END
 LAPW2 END
 CORE  END
 MIXER END
ec cc and fc_conv 1 1 0
in cycle 17    ETEST: .0000025000000000   CTEST: -.0007588
 LAPW0 END
atest: Subscript out of range.
atest: Subscript out of range.
atest: Subscript out of range.

>   stop error

In dayfile, the error is mentioned as " lapw1.def failed."
To locate the error, if you want any other file, let me know, i will send in next mail.

Thanks in advance.
Regards,
santhy jaiker



Santhy Jaiker <k_santhy79 at yahoo.co.in> wrote: Thanks for the suggestion.   I will reduce RKmax.  
But for getting optimum Rkmax, i used k. point=5000 Gmax=14 RMT=2 for Fe and Ti

RKmax     Energy            EFG001    EFG002    EFG003    FGL002    FGL002 FGL003
7.0    -27194.945453    -2.38074    -1.69842    -0.22912    3.248    6.496    4.363
7.5    -27195.334269    -2.27106    -1.64080    -0.22460    3.111    6.223    3.118
8.0    -27195.514622    -2.21646    -1.59369    -0.20378    4.292    8.584    1.721
8.5    -27195.591384    -2.24236     -1.62922    -0.20331    5.126    10.253    2.37
9.0    -27195.62386      -2.26456     -1.63898    -0.20396    5.524    11.048    2.08
9.5    -27195.63807      -2.26382     -1.638        -0.203         5.706    11.41      2.195

k point=5000 is high.  i used it to avoid warning in total energy.  Now i will try RKmax=8.5

Regards,
santhy jaiker
Peter Blaha <pblaha at theochem.tuwien.ac.at> wrote: Your attached output1 file is NOT complete !!
It crashed for the 223th k-point.

Decrease  RKmax.




Dear Marks,

Thanks for your reply.  I applied your suggestion.  If i run "x lapw1", without any error it gives case.output1 file.  For scf, it  gives error in lapw1.  i attached case.output1 
file in zip folder with this mail.  I am not able to locate the error in case.output1 file.  Any reply about this error will be helpful.

Thanks in advance.

Regards,
santhy jaiker



                                       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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  Department of Metallurgical and Materials Engineering
  Indian Institute of Technology Madras
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Research Scholar  Materials Thermodynamics Lab
  Department of Metallurgical and Materials Engineering
  Indian Institute of Technology Madras
  Chennai - 600 036
  India
  Tel: 91-044-22575763
**********************************************
A truly happy person is one
who can enjoy the scenery on a detour
**********************************************


       
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