<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div><span>Thanks a lot Sir </span><font face="Arial" size="2">Laurence Marks,</font></div><div><font face="Arial" size="2"><br></font></div><div><font face="Arial" size="2">Sir,</font><font face="Arial" size="2">as you advised</font><font face="Arial" size="2"> </font><font face="Arial" size="2">to me, i have done already some of these things. i will do all of these as you recommended.</font></div><div><font face="Arial" size="2">in this case, you suggested that may be i didn't put the correct format for these two files.</font></div><div><br></div><div><font face="Arial" size="2">i am very grateful to you.<br></font></div><div><br></div><div><font face="Arial" size="2">Highly Regards</font></div><div><font face="Arial" size="2">Arqum Hashmi<br></font></div><div><font face="Arial"
size="2"><br></font></div><div><br></div><div><font face="Arial" size="2"><br></font></div><div><br></div> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div style="font-family: times new roman, new york, times, serif; font-size: 12pt;"> <div dir="ltr"> <font face="Arial" size="2"> <hr size="1"> <b><span style="font-weight:bold;">From:</span></b> Laurence Marks <L-marks@northwestern.edu><br> <b><span style="font-weight: bold;">To:</span></b> A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> <br> <b><span style="font-weight: bold;">Sent:</span></b> Thursday, March 22, 2012 5:11 AM<br> <b><span style="font-weight: bold;">Subject:</span></b> Re: [Wien] plz help required<br> </font> </div> <br>
Some programs in Wien2k are flexible about the format of the input<br>files; others are not. Almost certainly you have made a mistake in the<br>format of case.inorb, for instance not enough spaces, not the right<br>number of lines with the "U" or something else. Please read the<br>userguide carefully.<br><br>Calculating an oxide surface is not so simple, and doing it with LDA+U<br>is more complicated. Some suggestions:<br><br>a) Do a simple bulk calculation with LDA+U first, so you understand<br>it. For certain you need to find the appropriate unit cell with LDA+U<br>(volume optimization) as this is going to be different from that for<br>LDA/GGA. If you do not have the appropriate parameters in the plane of<br>the surface your results will be wrong, not because Wien2k is wrong<br>but because you did the calculation wrong.<br><br>b) I strongly recommend that you use a cell with inversion symmetry.<br>In a very few cases (e.g. ZnO) this is not possible,
but in general it<br>is. Calculations with inversion symmetry are much faster and can be<br>more accurate. It takes a bit more work to set one up, but it will pay<br>off in the long run.<br><br>c) For a surface you have to do an optimization of the internal<br>positions -- in general these will be quite different from those in<br>the bulk. I strongly suggest that you work through a simple<br>optimization using the userguide first. For a novice a recommend PORT;<br>for the expert MSR1a. Then transfer what you have learned to the<br>surface and refine first with GGA (PBE, PBEsol, WC), change the<br>in-plane lattice parameters if needed and refine again with LDA+U.<br><br>d) I hope you have carefully checked the literature to see what the<br>experimental structure is for your oxide. Oxide surfaces can be very<br>complicated and you can end up spending a long time dong a calculation<br>which is not relevant. There are a lot of irrelevant DFT
calculations<br>of oxide surfaces in the literature.<br><br>2012/3/22 arqum hashmi <<a ymailto="mailto:arqumhashmi@yahoo.com" href="mailto:arqumhashmi@yahoo.com">arqumhashmi@yahoo.com</a>>:<br>> Dear wien2k users,<br>><br>> Thanks Sir stefaan for your guidance.<br>><br>> i calculated oxide material surface calculation with 50 atoms in unit cell.<br>> Now i want to calculate it with LDA+U and this requires two files<br>> case.indmc, case.inorb., i changed my case.inorb and case.indmc file<br>> according to my need. but when i started scf cycle program stops and it<br>> gives this message<br>><br>> LAPW0 END<br>><br>>> stop error<br>><br>> and when i checked the dayfile, it shows this message<br>><br>> start (Sun Nov 14 05:09:04 KST 2010) with lapw0 (200/99 to go)<br>><br>> cycle 1 (Sun Nov 14 05:09:04 KST 2010)
(200/99 to go)<br>><br>>> lapw0 -p (05:09:04) starting parallel lapw0 at Sun Nov 14 05:09:04 KST<br>>> 2010<br>> -------- .machine0 : processors<br>> running lapw0 in single mode<br>> 331.288u 3.272s 5:34.95 99.8% 0+0k 0+194632io 0pf+0w<br>>> orb -up -p (05:14:39) 0.012u 0.004s 0:00.01 100.0% 0+0k 0+32io 0pf+0w<br>><br>>> stop error<br>><br>> also when i checked error files, in uporb.error file, it shows this message<br>><br>> Error in Vorb.<br>><br>> i cannot understand what is this error and how can i solve this.<br>><br>> Please guide me, i will be very thankful to you.<br>><br>><br>><br>> Best Regards<br>> Arqum Hashmi<br>><br>><br>> _______________________________________________<br>> Wien mailing list<br>> <a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at"
href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br>> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<br>><br><br><br><br>-- <br>Professor Laurence Marks<br>Department of Materials Science and Engineering<br>Northwestern University<br><a target="_blank" href="http://www.numis.northwestern.edu">www.numis.northwestern.edu</a> 1-847-491-3996<br>"Research is to see what everybody else has seen, and to think what<br>nobody else has thought"<br>Albert Szent-Gyorgi<br>_______________________________________________<br>Wien mailing list<br><a ymailto="mailto:Wien@zeus.theochem.tuwien.ac.at" href="mailto:Wien@zeus.theochem.tuwien.ac.at">Wien@zeus.theochem.tuwien.ac.at</a><br><a href="http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien" target="_blank">http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien</a><br><br><br> </div> </div> </div></body></html>