I forgot that your case has no inversion symmetry -- you need to use "x RMTCheck -c". Please send me that output so I can make educated guesses.
If you are using -it then increasing nband and emax can help. The iterative methods use an expansion in terms of the previous eigensolutions, both occupied and some unoccupied. If this expansion is not "adequate" I am pretty certain one starts to get ghostbands and many other problems. (This is more intuition and experience than any proper math.) I do know that for MSR1a one can often improve things a little by using more solutions, the speed cost is very minor so long and you do not use extreme increases. I also prefer -noHinv, but that is my personal view not a general suggestion. On Fri, Oct 10, 2014 at 4:03 AM, Pavel Ondracka <pavel.ondra...@email.cz> wrote: > On Thu, 2014-10-09 at 08:02 -0500, Laurence Marks wrote: > > I am not sure what exactly you are trying to do. It looks like you > > have some approximation to a Si doped amorphous TiO2 structure. The > > BVS looks reasonable, so this may have come from some other code. > > Yeah, the structure was produced by simulated annealing done by other > code and I want to calculate band gap and optical constants with Wien2k > using mBJ. At the moment I'm just trying to converge the case with LDA > before I initialize mBJ. > > > > > One thing odd is the RMT for Si of 1.44 which may very well lead to > > problems. This is actually close to what setrmt is giving. I think > > there may be a bug here in setrmt, Peter can say more. The small Si > > RMT is why you are losing core electrons. > > > > > > One thing you can do is (after at least one pass) do "x RMTCheck". > > This will show the magnitude of the discontinuity at the RMT. I have > > seen that the discontinuities of different types of atoms should be > > roughly the same, and I suspect that in your case they are not. > > > Looking at the output of x RMTCheck (attached) the Si atom doesn't seem > to stand out too much, but I don't have any idea what "roughly the same" > means in this case. Can you have a look please? At the moment I have a > converged LDA case with the Si RMT = 1.44 and ecut -10.2 (no warnings) > and I'm wondering if I can continue with mBJ or rather restart with > different RMTs and higher ecut (e.g. -7.2). > > > > Without running your case myself, I would want to use > > > > > > cp case.struct Hold.struct > > setrmt case -a Ti:1.7,Si:1.6,O:1.4 ; cp *set* *.struct > > > > > > case is the name and the initial cp is because sometimes setrmt can be > > slightly buggy and get confused about decimal points. > > > > > > This initialized for me without warning with -ecut -7.2 and only the > > Si 2p as semicore not the 2s as well. > > After playing with this a little bit more it seems that the old scheme > in setrmt is actually giving better results in my case: > > new: O:1.57 Ti:1.74 Si:1.44 > old: O:1.56 Ti:1.76 Si:1.56 > > The O and Ti RMTs are quite similar so I have no idea why the Si RMT is > so much lower with the new scheme. > BTW with the old scheme I can get no warning also with only 2p states. > > > > N.B., you may want to increase nband at the bottom of case.in1c to > > something like 480 or 512, increase emin to 2.5, only use one k-point > > and for LDA with these RMTs I suspect that a RKMAX of 6 is fine. > > Did you meant increase emax to 2.5? > > Anyway this is really helpful, thank you very much. > > > > > > On Thu, Oct 9, 2014 at 7:01 AM, Pavel Ondracka > > <pavel.ondra...@email.cz> wrote: > > On Thu, 2014-10-09 at 06:23 -0500, Laurence Marks wrote: > > > Why are you using P1? You have made everything much slower > > and less > > > efficient. > > > > > > Beyond this it is hard to guess. > > > > > Well, P1 is what I get during the initialization with sgrup. > > > > In the meantime I managed to get it running by removing -it > > switch (two > > successful iterations so far), so will see if it actually > > stays working. > > > > Best regards > > Pavel Ondračka > > > > > __________________________ > > > Professor Laurence Marks > > > Department of Materials Science and Engineering > > > Northwestern University > > > www.numis.northwestern.edu > > > MURI4D.numis.northwestern.edu > > > Co-Editor, Acta Cryst A > > > "Research is to see what everybody else has seen, and to > > think what > > > nobody else has thought" > > > Albert Szent-Gyorgi > > > > > > Dear Wien2k mailing list, > > > > > > I have a problem with crash in parallel lapw1. It crash with > > SECLIT - > > > Error in Cholesky output in stderr. Looking at tail of > > corresponding > > > case.output1_2 I see: > > > > > > Time for los (hamilt, cpu/wall) : 0.8 > > 5.6 > > > Time for alm (hns) : 4.2 > > > Time for vector (hns) : 14.8 > > > Time for vector2 (hns) : 14.0 > > > Time for VxV (hns) : 211.3 > > > Wall Time for VxV (hns) : 2.8 > > > reading Afacts -1 0.000000000000000E+000 > > > :seclit: estimate of singular value, factor: 0.6527E+00 > > 0.1000E-14 > > > :seclit: min(sproj(ne+1:2ne)) 0.3110E-02 > > > WARNING: INFO (Cholesky) = 679 > > > > > > I found some suggestions for Cholesky errors here: > > > http://www.mail-archive.com/wien% > > > 40zeus.theochem.tuwien.ac.at/msg02400.html > > > however I'm quite sure my struct is OK, RKmax is default 7 > > (which > > > should > > > be reasonable for compound with Si Ti and O) and neither can > > I spot > > > any > > > problems in my in1 file. > > > > > > This happens in second scf cycle. I'm using a LDA potential > > and > > > everything was initialized to the default in init_lapw > > (except for > > > energy seperation between core/valence which was set to > > -10.2 because > > > some Si core electrons were leaking out of MT sphere, and > > reduced > > > number > > > of k-points). > > > > > > I'm attaching my struct and in1 files. Any ideas? > > > > > > Best regards > > > Pavel Ondračka > > > > > > _______________________________________________ > > > Wien mailing list > > > Wien@zeus.theochem.tuwien.ac.at > > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > SEARCH the MAILING-LIST at: > > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > > > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > > > > > > > > > -- > > Professor Laurence Marks > > Department of Materials Science and Engineering > > Northwestern University > > www.numis.northwestern.edu > > Corrosion in 4D: MURI4D.numis.northwestern.edu > > Co-Editor, Acta Cryst A > > "Research is to see what everybody else has seen, and to think what > > nobody else has thought" > > Albert Szent-Gyorgi > > _______________________________________________ > > Wien mailing list > > Wien@zeus.theochem.tuwien.ac.at > > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi
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