If you really have an insulator, then it should not take 120 iterations to converge -- something must be wrong. a) Is it really an insulator? Look in case.output2up which gives a "dirty DOS", i.e. a printout of which states are occupied and their energy. Is there a gap? b) What convergence criteria are you using? What is the (final) value of :DIS? c) Are you doing a minimization (MSR1a), in which case 120 iterations is "fine".
I suggest that you do not try mBJ, it is harder to converge and should only be used as a final test. N.B., are you sure that the XRD is the same -- check numbers not just spacings as the later are determined by your choice of cell. 2011/7/14 shamik chakrabarti <shamikphy at gmail.com>: > Dear Laurence Marks Sir and wien2k users, > ?? ? ? ? ? ? ? ?Sorry for late reply to this mail. Actually I was trying to > solve the compilation problem and eventually able to solve it by getting a > hints from the previous mail in the mailing list. After changing -pthread to > -lpthread in Linker flag OPTION we saw that wien2k was able to run as > before. > Sir, I now want to discuss the next problem about 130 iterations. I was > running calculation on a spinel compound with space group Fd3m and having > different?occupancies at the same lattice site. To incorporate those > occupancies we have generated a 56 atom supercell with target lattice > primitive. By giving the lattice parameters and structural coordinates of > the supercell in another software viz. powdcell we have observed that it is > giving the same XRD pattern as we have obtained experimentally. So as far as > the structural model is concerned it should be alright. We have used 14 K > points and mixing parameter 0.2 with mixing scheme MSR1. > ?Now my questions are the following: > (i) As it is an oxide material having insulating property, we have used > GGA+U approach with a U = 5eV for Fe. Is it possible that > ?? different U value may improve the convergence? > (ii) Should we go for MBJ type potential? > (iii) Except the above two alternatives is there any other approach which > can help us to reach near the actual physical model by > ?? ? improving the convergence? > Any response will be very helpful for us. Thanking you, > with best regards, > > On Mon, Jul 11, 2011 at 8:17 PM, Laurence Marks <L-marks at northwestern.edu> > wrote: >> >> The error is exactly what it says it is. >> >> Possible sources: >> a) After your power failure you did not appropriately mount the intel >> libraries across computers >> b) They are not in your library path (source the appropriate XXX.sh >> and/or XXX.csh in the location where they are installed, checking this >> with, for instance, "which ifort"). >> c) You do not have your .bashrc or other initializing correct to >> include the appropriate libraries. >> d) You do not have the intel libraries in your default library path -- >> do "man ldd", "man ldconfig" and "ldd $WIENROOT/lapw0" then think >> about the output and information. >> >> None of these are Wien2k problems, they are problems with your OS. >> >> In the future I would suggest that you use -i-static which will avoid >> these issues. >> >> N.B., 130 iterations is an awfully large number unless you are running >> a minimization. If this is just a straight scf then something is very >> wrong with your physical model. >> >> 2011/7/11 shamik chakrabarti <shamikphy at gmail.com>: >> > >> > Dear Wien2k users, >> > ?? ? ? ? ? ? ? ? ? ? ? ?I was running a calculation for a 56 atom unit >> > cell. >> > It has run for 130 iterations so far, but after that due to power >> > failure >> > the system got shut down. When we want to start the calculation from >> > where >> > it ends, we have chosen the " run anyway" option. But then it stopped >> > showing the following error: >> > /home/shamik81/WIEN2k/lapw0: error while loading shared libraries: >> > libmkl_intel_lp64.so: cannot open shared object file: No such file or >> > directory >> >> ? stop error >> > Although the shared libraries are at its proper place (in >> > intel64/lib/mkl) >> > it is showing the above error. As wien2k?has been compiled properly and >> > has >> > already run for 130 iterations without any trouble what is the cause for >> > such an error? >> > We are using composerxe-2011.4.191 compiler and wien2k 11 for our >> > calculation >> > We are not able to figure out the reason of such an error and can not >> > move >> > any further. Any response in this regard will be highly appreciated. >> > with regards, >> > -- >> > Shamik Chakrabarti >> > Research Scholar >> > Dept. of Physics & Meteorology >> > Material Processing & Solid State Ionics Lab >> > IIT Kharagpur >> > Kharagpur 721302 >> > INDIA >> > >> > _______________________________________________ >> > Wien mailing list >> > Wien at zeus.theochem.tuwien.ac.at >> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > >> > >> >> >> >> -- >> Laurence Marks >> Department of Materials Science and Engineering >> MSE Rm 2036 Cook Hall >> 2220 N Campus Drive >> Northwestern University >> Evanston, IL 60208, USA >> Tel: (847) 491-3996 Fax: (847) 491-7820 >> email: L-marks at northwestern dot edu >> Web: www.numis.northwestern.edu >> Chair, Commission on Electron Crystallography of IUCR >> www.numis.northwestern.edu/ >> Research is to see what everybody else has seen, and to think what >> nobody else has thought >> Albert Szent-Gyorgi >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > > > -- > Shamik Chakrabarti > Research Scholar > Dept. of Physics & Meteorology > Material Processing & Solid State Ionics Lab > IIT Kharagpur > Kharagpur 721302 > INDIA > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > > -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Research is to see what everybody else has seen, and to think what nobody else has thought Albert Szent-Gyorgi
