Thank you Blaha. I will contact the computer center to increase the disk space and let you know.<br><br>regards, <br>santhy jaiker<br><br><br><b><i>Peter Blaha <pblaha@theochem.tuwien.ac.at></i></b> wrote:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> Running out of disk space ????<br>Check with:<br><br>df<br><br>Santhy Jaiker schrieb:<br>> 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 <br>> first interation itself<br>> - In case.output1, after few iteration it simply stopped. <br>> - In case.scf1 doesn't have any message.<br>> - If i run scf with rkmax=7, it runs smoothly. If rkmax=8.5 or 9, it <br>> 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>> <br>> */Peter Blaha <pblaha@theochem.tuwien.ac.at>/* wrote:<br>> <br>> 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<br>>
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 /* 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 /* 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>> --------------------------------------------------------------------------<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>> > _______________________________________________<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>>
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Wien@zeus.theochem.tuwien.ac.at<br>> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<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>>
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