Dear Blaha,<br>I tried with RKmax=8.5. In scf calcultion, after 17th iteration it stopped due to error.<br>I copied the from 14 to 17th iteration. This time additionaly it shows 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 send in next mail.<br><br>Thanks in advance.<br>Regards,<br>santhy jaiker<br><br><br><br><b><i>Santhy Jaiker <k_santhy79@yahoo.co.in></i></b> wrote:<blockquote class="replbq" style="border-left: 2px solid rgb(16, 16, 255); margin-left: 5px; padding-left: 5px;"> Thanks for the suggestion. I will reduce RKmax. <br>But for getting optimum Rkmax, i used k. point=5000 Gmax=14 RMT=2 for Fe and Ti<br><br>RKmax Energy
EFG001 EFG002 EFG003 FGL002 FGL002 FGL003<br>7.0 -27194.945453 -2.38074 -1.69842 -0.22912 3.248 6.496 4.363<br>7.5 -27195.334269 -2.27106 -1.64080 -0.22460 3.111 6.223 3.118<br>8.0 -27195.514622 -2.21646 -1.59369 -0.20378 4.292 8.584 1.721<br>8.5 -27195.591384 -2.24236 -1.62922 -0.20331 5.126 10.253 2.37<br>9.0 -27195.62386 -2.26456 -1.63898
-0.20396 5.524 11.048 2.08<br>9.5 -27195.63807 -2.26382 -1.638 -0.203 5.706 11.41 2.195<br><br>k point=5000 is high. i used it to avoid warning in total energy. Now i will try RKmax=8.5<br><br>Regards,<br>santhy jaiker<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;"> 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 lapw1", without any error it gives case.output1 file. For scf, it gives error in lapw1. i attached case.output1 <br>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.<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: 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></blockquote><br><br><br>Research Scholar <div>Materials Thermodynamics Lab</div> <div>Department of Metallurgical and Materials Engineering</div> <div>Indian Institute of Technology
Madras</div> <div>Chennai - 600 036</div> <div>India</div> <div>Tel: 91-044-22575763<br style="color: rgb(191, 95, 0);"><span style="color: rgb(185, 185, 185);">**********************************************</span><br style="color: rgb(185, 185, 185);"><span style="color: rgb(185, 185, 185);">A truly happy person is one</span><br style="color: rgb(185, 185, 185);"><span style="color: rgb(185, 185, 185);">who can enjoy the scenery on a detour</span><br style="color: rgb(185, 185, 185);"><span style="color: rgb(185, 185, 185);">**********************************************</span><br></div><div> <!--9--></div><hr size="1"> Bring your gang together. Do your thing. <a href="http://in.rd.yahoo.com/tagline_groups_9/*http://in.promos.yahoo.com/groups/">Find your favourite Yahoo! Group.</a>_______________________________________________<br>Wien mailing
list<br>Wien@zeus.theochem.tuwien.ac.at<br>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br></blockquote><br><BR><BR>Research Scholar <div>Materials Thermodynamics Lab</div> <div>Department of Metallurgical and Materials Engineering</div> <div>Indian Institute of Technology Madras</div> <div>Chennai - 600 036</div> <div>India</div> <div>Tel: 91-044-22575763<br style="color: rgb(191, 95, 0);"><span style="color: rgb(185, 185, 185);">**********************************************</span><br style="color: rgb(185, 185, 185);"><span style="color: rgb(185, 185, 185);">A truly happy person is one</span><br style="color: rgb(185, 185, 185);"><span style="color: rgb(185, 185, 185);">who can enjoy the scenery on a detour</span><br style="color: rgb(185, 185, 185);"><span style="color: rgb(185, 185, 185);">**********************************************</span><br></div><p> 
<!--6--><hr size=1></hr> Explore your hobbies and interests. <a href="http://in.rd.yahoo.com/tagline_groups_6/*http://in.promos.yahoo.com/groups/">Click here to begin.</a>