[Wien] lapw1 error

[Santhy Jaiker]

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
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