Dear Blaha,<br>thanks for your reply. <br><br>- Did calcultion with new version WIEN2k_8.2 only<br>- The content of lapw1.error<br> "Error in LAPW1"<br>- If i simply continue withanother run_lapw, it gives same error in the first interation itself<br>- In case.output1, after few iteration it simply stops. And have message only atest: subscription out of range.<br>- In case.scf1 doesn't have any message.<br>- 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.<br><br>I will check NFS, and let you know.<br><br>Regards,<br>santhy jaiker<br><b><i></i></b><blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> Looks as if you are using some old WIEN2k version with some problem<br>in force-convergence dedection.(atest: Subscript out of range.)<br><br>Anyway, this has nothing to do with lapw1 and a possible
error there.<br><br>What is the content of lapw1.error ?<br>What happens, if you simply continue with another run_lapw ??<br>I guess it could be due to slow NFS ?<br><br>If an error occurs in lapw1, check lapw1.error, case.output1, case.scf1<br><br>Santhy Jaiker schrieb:<br>> Dear Blaha,<br>> I tried with RKmax=8.5. In scf calcultion, after 17th iteration it <br>> stopped due to error.<br>> I copied the from 14 to 17th iteration. This time additionaly it shows <br>> that atest:subscription out of range form 15th iteration.<br>> <br>> in cycle 14 ETEST: .0000450000000000 CTEST: .0008515<br>> LAPW0 END<br>> LAPW1 END<br>> LAPW2 END<br>> CORE END<br>> MIXER END<br>> ec cc and fc_conv 1 1 0<br>> in cycle 15 ETEST: .0000295000000000 CTEST: -.0006866<br>> LAPW0 END<br>> atest: Subscript out of range.<br>> atest: Subscript out of range.<br>> atest: Subscript out of range.<br>> LAPW1 END<br>> LAPW2
END<br>> CORE END<br>> MIXER END<br>> ec cc and fc_conv 1 1 0<br>> in cycle 16 ETEST: .0000190000000000 CTEST: -.0007273<br>> LAPW0 END<br>> atest: Subscript out of range.<br>> atest: Subscript out of range.<br>> atest: Subscript out of range.<br>> LAPW1 END<br>> LAPW2 END<br>> CORE END<br>> MIXER END<br>> ec cc and fc_conv 1 1 0<br>> in cycle 17 ETEST: .0000025000000000 CTEST: -.0007588<br>> LAPW0 END<br>> atest: Subscript out of range.<br>> atest: Subscript out of range.<br>> atest: Subscript out of range.<br>> <br>> > stop error<br>> <br>> In dayfile, the error is mentioned as " lapw1.def failed."<br>> To locate the error, if you want any other file, let me know, i will <br>> send in next mail.<br>> <br>> Thanks in advance.<br>> Regards,<br>> santhy jaiker<br>> <br>> <br>> <br>> */Santhy Jaiker <k_santhy79@yahoo.co.in>/* wrote:<br>> <br>>
Thanks for the suggestion. I will reduce RKmax. <br>> But for getting optimum Rkmax, i used k. point=5000 Gmax=14 RMT=2<br>> for Fe and Ti<br>> <br>> RKmax Energy EFG001 EFG002 EFG003 FGL002 FGL002<br>> FGL003<br>> 7.0 -27194.945453 -2.38074 -1.69842 -0.22912 3.248 <br>> 6.496 4.363<br>> 7.5 -27195.334269 -2.27106 -1.64080 -0.22460 3.111 <br>> 6.223 3.118<br>> 8.0 -27195.514622 -2.21646 -1.59369 -0.20378 4.292 <br>> 8.584 1.721<br>> 8.5 -27195.591384 -2.24236 -1.62922 -0.20331 5.126 <br>> 10.253 2.37<br>> 9.0 -27195.62386 -2.26456 -1.63898 -0.20396 <br>> 5.524 11.048 2.08<br>> 9.5 -27195.63807 -2.26382 -1.638 -0.203 <br>> 5.706 11.41 2.195<br>> <br>> k point=5000 is high. i used it to avoid
warning in total energy. <br>> Now i will try RKmax=8.5<br>> <br>> Regards,<br>> santhy jaiker<br>> */Peter Blaha <pblaha@theochem.tuwien.ac.at>/* wrote:<br>> <br>> Your attached output1 file is NOT complete !!<br>> It crashed for the 223th k-point.<br>> <br>> Decrease RKmax.<br>> <br>> <br>> <br>> <br>> Dear Marks,<br>> <br>> Thanks for your reply. I applied your suggestion. If i run "x<br>> lapw1", without any error it gives case.output1 file. For scf,<br>> it gives error in lapw1. i attached case.output1<br>> file in zip folder with this mail. I am not able to locate the<br>> error in case.output1 file. Any reply about this error will be<br>> helpful.<br>> <br>> Thanks in advance.<br>> <br>> Regards,<br>> santhy jaiker<br>> <br>> <br>> <br>>
P.Blaha<br>> --------------------------------------------------------------------------<br>> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna<br>> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698<br>> Email: blaha@theochem.tuwien.ac.at WWW:<br>> http://info.tuwien.ac.at/theochem/<br>> --------------------------------------------------------------------------<br>> _______________________________________________<br>> Wien mailing list<br>> Wien@zeus.theochem.tuwien.ac.at<br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>> <br>> <br>> <br>> <br>> Research Scholar<br>> Materials Thermodynamics Lab<br>> Department of Metallurgical and Materials Engineering<br>> Indian Institute of Technology Madras<br>> Chennai - 600 036<br>> India<br>> Tel: 91-044-22575763<br>>
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