[Wien] lapw2.def failed ???

2012-06-28 Thread susanta mohanta
It's difficult always to stop at the final cycle manually. The second method also does not help. On Mon, Jun 25, 2012 at 7:59 PM, susanta mohanta wrote: > thanks to both Lyudmila Dobysheva and Gavin Abo for your suggestions. I > am > trying these fixes. > > with regards > susanta > > > On Mon, J

[Wien] lapw2.def failed ???

2012-06-25 Thread susanta mohanta
thanks to both Lyudmila Dobysheva and Gavin Abo for your suggestions. I am trying these fixes. with regards susanta On Mon, Jun 25, 2012 at 6:11 PM, Gavin Abo wrote: > Did you apply the fix to $WIENROOT/SRC_lapw2/l2main.f? > > You might try and see if it resolves the error. The fix was descri

[Wien] lapw2.def failed ???

2012-06-25 Thread Lyudmila Dobysheva
On 25.06.2012 08:12, susanta mohanta wrote: > we are facing a strange kind of problem in 3*3*3 (2*2*2 case > also)supercell calculation of > antiferromagnetic Cr. The system shows an error like this >>stop error > error: command /home/mishra/wien2k/lapw2 uplapw2.def failed > 2.808u 0.184s 0

[Wien] lapw2.def failed ???

2012-06-25 Thread susanta mohanta
Dear Prof. P. Blaha and wien2k users, we are facing a strange kind of problem in 3*3*3 (2*2*2 case also)supercell calculation of antiferromagnetic Cr. The system shows an error like this > stop error error: command /home/mishra/wien2k/lapw2 uplapw2.def failed 2.808u 0.184s 0:02.00 149.0%

[Wien] lapw2.def failed ???

2012-06-25 Thread Gavin Abo
Did you apply the fix to $WIENROOT/SRC_lapw2/l2main.f? You might try and see if it resolves the error. The fix was described at: http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-May/017010.html On 6/24/2012 11:12 PM, susanta mohanta wrote: > Dear Prof. P. Blaha and wien2k users, > > we are