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<body class='hmmessage'><div dir='ltr'><span style="color: rgb(68, 68, 68); font-size: 15px; line-height: 21px; background-color: rgb(255, 255, 255);">Dear Peter and Laurence:</span><div style="line-height: 21px; color: rgb(68, 68, 68); font-size: 15px; background-color: rgb(255, 255, 255);"><br></div><div style="line-height: 21px; color: rgb(68, 68, 68); font-size: 15px; background-color: rgb(255, 255, 255);">Yes, this is my first experience with Wien2k. I run the TiC and TiO2 examples and then tried with my systems. If there is a molecular crystal example please let me know, it will be very useful. </div><div style="line-height: 21px; color: rgb(68, 68, 68); font-size: 15px; background-color: rgb(255, 255, 255);"><br></div><div style="line-height: 21px; color: rgb(68, 68, 68); font-size: 15px; background-color: rgb(255, 255, 255);">One of the molecules in the system contains 10 H atoms and weak (F -H) hydrogen bonds so then I guess RKMax=3 is enough. I also had to increase GMAX up to 21. The link you send me will be very useful for future planification of RKMax values. </div><div style="line-height: 21px; color: rgb(68, 68, 68); font-size: 15px; background-color: rgb(255, 255, 255);"><br></div><div style="line-height: 21px; color: rgb(68, 68, 68); font-size: 15px; background-color: rgb(255, 255, 255);">About the Warning, I confused the *WARNING** TOTAL ENERGY IN Ry legend with an advisement of the energy units. </div><div style="line-height: 21px; color: rgb(68, 68, 68); font-size: 15px; background-color: rgb(255, 255, 255);"><br></div><div style="line-height: 21px; color: rgb(68, 68, 68); font-size: 15px; background-color: rgb(255, 255, 255);">Thanks again,</div><div style="line-height: 21px; color: rgb(68, 68, 68); font-size: 15px; background-color: rgb(255, 255, 255);"><br></div><div style="line-height: 21px; color: rgb(68, 68, 68); font-size: 15px; background-color: rgb(255, 255, 255);">Bruno L</div><div style="line-height: 21px; color: rgb(68, 68, 68); font-size: 15px; background-color: rgb(255, 255, 255);"><br></div><br><div>> Date: Tue, 1 Dec 2015 17:13:37 +0100<br>> From: pblaha@theochem.tuwien.ac.at<br>> To: wien@zeus.theochem.tuwien.ac.at<br>> Subject: Re: [Wien] SCF and symmetry<br>> <br>> As Laurence said, you cannot compare energies with different RKmax.<br>> <br>> Wien2k truncates RKMAX, if this would lead to matrices larger than <br>> NMATMAX (specified during installation with siteconfig) to avoid <br>> overloading/paging your machine (and making it "unusable").<br>> <br>> In addition, since a case with complex matrices (no inversion) needs <br>> twice the memory, it will reduce the effective matrix-size by another <br>> factor of sqrt(2). Thus you got the different RKmax.<br>> <br>> a) NEVER ignore WARNINGS (unless you read and UNDERSTAND the :WAR <br>> message and it is non-critical for your case).<br>> <br>> b) You mentioned "2 molecules ...." previously. If this contains H with <br>> small RMTs, RKmax=3 is enough. Reduce it in case.in1(c).<br>> <br>> Read http://www.wien2k.at/reg_user/faq/rkmax.html<br>> <br>> <br>> <br>> On 12/01/2015 02:02 PM, Laurence Marks wrote:<br>> > Peter may be busy.....<br>> ><br>> > The RKM value is critically important, and you cannot compare different<br>> > values. I guess you are running on a single node without mpi, and the<br>> > RKM value has been automatically reduced to avoid going beyond the<br>> > memory limits (set via NMATMAX). Unless you have small minimum RMT's<br>> > such as for H (~0.5) an RKM value around 3 is way too small. You need to<br>> > repair this, either using more cores & mpi or something else.<br>> ><br>> > You sound like you have some DFT experience, but I suspect not much with<br>> > WIEN2K. Have you tried simpler systems first?<br>> ><br>> > ---<br>> > Professor Laurence Marks<br>> > Department of Materials Science and Engineering<br>> > Northwestern University<br>> > http://www.numis.northwestern.edu<br>> > Corrosion in 4D http://MURI4D.numis.northwestern.edu<br>> > Co-Editor, Acta Cryst A<br>> > "Research is to see what everybody else has seen, and to think what<br>> > nobody else has thought"<br>> > Albert Szent-Gyorgi<br>wien@zeus.theochem.tuwien.ac.at/index.html<br></div> </div></body>
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