Dear Blaha, thanks for your reply. - Did calcultion with new version WIEN2k_8.2 only - The content of lapw1.error "Error in LAPW1" - If i simply continue withanother run_lapw, it gives same error in the first interation itself - In case.output1, after few iteration it simply stops. And have message only atest: subscription out of range. - In case.scf1 doesn't have any message. - If i run scf with rkmax=7, i run smoothly. If rkmax=8.5 or 9, it stops in few iteration and show error in lapw1.
I will check NFS, and let you know. Regards, santhy jaiker Looks as if you are using some old WIEN2k version with some problem in force-convergence dedection.(atest: Subscript out of range.) Anyway, this has nothing to do with lapw1 and a possible error there. What is the content of lapw1.error ? What happens, if you simply continue with another run_lapw ?? I guess it could be due to slow NFS ? If an error occurs in lapw1, check lapw1.error, case.output1, case.scf1 Santhy Jaiker schrieb: > 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 /* 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 /* 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/ > > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > > 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 > ********************************************** > ------------------------------------------------------------------------ > Bring your gang together. Do your thing. 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Click here to begin. > > > > > ------------------------------------------------------------------------ > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- 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/ -------------------------------------------------------------------------- _______________________________________________ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien --------------------------------- Explore your hobbies and interests. Click here to begin. -------------- next part -------------- An HTML attachment was scrubbed... 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