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/ -------------------------------------------------------------------------- _______________________________________________ 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. Find your favourite Yahoo! Group._______________________________________________ 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 ********************************************** --------------------------------- Explore your hobbies and interests. Click here to begin. -------------- next part -------------- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20080718/35266d9b/attachment.html