Dear Sir P. Bala Thank you for your suggestion. I am attaching here the case.scf1 (up & down) files as I dont have much idea what to do. I have used Emax = 4.5 and what maximum limit I can use for Emax? Other parameters I have used are RMT*Kmax = 8, Gmax. = 16 & 18, K-points = 300. Kind Regards M. Sajjad
On Wed, Apr 16, 2014 at 2:19 PM, Peter Blaha <pbl...@theochem.tuwien.ac.at>wrote: > Check the eigenvalues in case.scf1 if they are meaningful (enough states > for the number of electrons). You may compare them to a successful > calculation for another volume. Maybe you need to increase EMAX (case.in1), > or simply your starting density for a large volume change is so bad that > you cannot run with this density. > Try x dstart and then rerun the job. > > > On 04/16/2014 08:07 AM, Muhammad Sajjad wrote: > >> Thank you Sir Gavin Abo. Actually, I am using this version for long time >> and working quite well. I dont think so that this version is creating >> problem as it is performing right calculations for other alloys (even >> from -30 to 15 % vol.change) as well as for the same alloy from -20 to >> 20 % volume change. As Prof. P. Bala has suggested earlier to change k >> mesh and Emax. I have done these two jobs but the problem persists. >> >> >> On Wed, Apr 16, 2014 at 4:13 AM, Gavin Abo <gs...@crimson.ua.edu >> <mailto:gs...@crimson.ua.edu>> wrote: >> >> Your LOWER and UPPER BOUND values are the same and SOS values are >> 0. I have seen something similar before. >> >> One user was able to solve the problem by using the latest Wien2k >> version and not an old buggy version >> [http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac. >> at/msg09737.html]. >> >> I think another user had to increase NUME in SRC_lapw1/param.inc >> using siteconfig (siteconfig recommends that NUME = >> sqrt(MEMORY/10)/10, so the computer should have enough random access >> MEMORY to do so) >> [http://www.mail-archive.com/wien%40zeus.theochem.tuwien. >> ac.at/msg07933.html]. >> >> A -25% volume change seems quite large, so maybe that could also >> cause the problem. I would suggest you first try and make sure you >> can successfully calculate some smaller volume change like -5%, >> before you continue towards such a large change in volume. >> >> >> On 4/15/2014 12:19 PM, Muhammad Sajjad wrote: >> >>> Dear Sir Gavin Abo >>> Thank you for you kind response. I have checked these links. What >>> I understood is to increase Emax value. Any other option please? >>> The error file (uplapw2.error) has following message >>> Error in LAPW2 >>> 'FERMI' - EFERMI OUT OF ENERGY RANGE >>> 'FERMI' - STOP IN EFI >>> 'FERMI' - ENERGY OF LOWER BOUND : 0.94772 >>> 'FERMI' - NUMBER OF STATES AT THE LOWER BOUND : 68.88544 >>> 'FERMI' - ENERGY OF UPPER BOUND : 0.94772 >>> 'FERMI' - NUMBER OF STATES AT THE UPPER BOUND : 68.87432 >>> 'FERMI' - ADD 68.20313 >>> 'FERMI' - SOS 0.0000.0000.0000.0000.0000.0000.0000.0000.0000.000 >>> 'FERMI' - NOS ************************************************** >>> >>> Kind Regards >>> >>> >>> On Wed, Apr 16, 2014 at 1:21 AM, Gavin Abo <gs...@crimson.ua.edu >>> <mailto:gs...@crimson.ua.edu>> wrote: >>> >>> There is usually a more detailed message for 'FERMI - Error' >>> in one of the *lapw2.error files: >>> >>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien. >>> ac.at/msg02361.html >>> http://www.mail-archive.com/wien%40zeus.theochem.tuwien. >>> ac.at/msg08805.html >>> >>> You checked all error files in the case directory (cat >>> *.error), and they were empty? >>> >>> >>> On 4/15/2014 9:38 AM, Muhammad Sajjad wrote: >>> >>> Dear Wien2k Users >>> >>> Can you please pull me out of this error? Many times it is >>> appearing while performing Optimization calculations. The >>> wien2k version is 12 and installed on fedora 17 64 bit. >>> Lattice constant I used is 4.397 and it is ternary alloy >>> with 25 % doping of a TM. The error message is >>> >>> ERROR status in optrnew438_vol_-25.0 >>> > stop error >>> >>> (standard_in) 1: syntax error >>> (standard_in) 1: syntax error >>> (standard_in) 1: syntax error >>> (standard_in) 1: syntax error >>> (standard_in) 1: syntax error >>> (standard_in) 1: syntax error >>> (standard_in) 1: syntax error >>> (standard_in) 1: syntax error >>> (standard_in) 1: syntax error >>> FERMI - Error >>> LAPW1 END >>> LAPW1 END >>> LAPW0 END >>> in cycle 8 ETEST: .1255452000000000 CTEST: .0760248 >>> MIXER END >>> CORE END >>> True Regards >>> M. Sajjad >>> >>> >> >> _______________________________________________ >> Wien mailing list >> Wien@zeus.theochem.tuwien.ac.at <mailto: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 >> >> > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 > Email: bl...@theochem.tuwien.ac.at WWW: http://info.tuwien.ac.at/ > theochem/ > -------------------------------------------------------------------------- > > _______________________________________________ > 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 >
optrnew438.scf1dn
Description: Binary data
optrnew438.scf1up
Description: Binary data
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