[Wien] cholesky INFO error in Mn doped Bi supercell calculation
Dear wien2k users, We are running a calculation for Mn doped Bi supercell. There are total 24 atoms in the cell in which two are Mn atoms. When we started SCF calculation it has stopped after 8th iteration showing error in lapw1. After opening the lapw1.error file we get: 'cholesky INFO = 2923 'SECLR4' - PORTF (scalapack/LAPACK) failed we have no idea what these errors are all about. Please let us know how to remove these errors and go for further calculation. Any response in this regard will be very helpful for us. with best regards, -- Shamik Chakrabarti Research Scholar Dept. of Physics & Meteorology Material Processing & Solid State Ionics Lab IIT Kharagpur Kharagpur 721302 INDIA -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110209/8a38ab94/attachment.htm>
[Wien] optimize.job script for mBJ functional
-BEGIN PGP SIGNED MESSAGE- Hash: SHA1 Hello, Maybe I am wrong, but I thought that these kind of "potential functional without corresponding energy functionals" are not suitable for doing structure optimizations... Pascal Le 09/02/2011 07:12, Peter Blaha a ?crit : > Most of these steps are a "one-time" step. (You can leave R2V on all the time,..) > Most likely once you have done one volume with mBJ by "hand", you can run a > normal optimize.job. (maybe with -it 100) > You may have convergence problems ? > > In any case, please remember that mBJ is NOT an energy functional, but only a > POTENTIAL ! It uses the regular PBE functional to calculate E-xc. > > Am 08.02.2011 11:49, schrieb Francisco Garcia: >> Dear users, >> >> Can someone kindly post the optimize.job script for the Tran-Blaha BJ >> functional. I am not sure about how to include the intermediate steps >> following the regular scf run (eg. change NR2V to R2V case.in0, etc.) >> in the stanadard optimize.job script, while preserving the original >> PBE-SCF and mBJ-SCF densities. What I find confusing is the charge >> density extrapolation. Once case.in0, case.in0_grr, and case.inm_vresp >> are included in the current run, the SCF density changes and it may no >> longer be valid for the regular scf run of the next data point (volume >> change). >> >> Thank you. >> ___ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > - -- Dr. pascal Boulet, computational chemist University of Aix-Marseille I Laboratoire Chimie Provence, UMR 6264 Group of Theoretical Chemistry Avenue Normandie-Niemen 13397 Marseille Cedex 20 France ** Tel. (+33) (0)491.63.71.17 Fax. (+33) (0)491.63.71.11 ** http://www.lc-provence.fr https://sites.google.com/a/univ-provence.fr/pb-comput-chem %% -BEGIN PGP SIGNATURE- Version: GnuPG v1.4.10 (GNU/Linux) Comment: Using GnuPG with Mozilla - http://enigmail.mozdev.org/ iEYEARECAAYFAk1Szp4ACgkQNLjdBN1V75nHRACfToCw7TeCaGWyeYkJH9QsDurf iesAoJ9z0MI8ktpH9D2xCRDDQELQX0I0 =kjmh -END PGP SIGNATURE-
[Wien] cholesky INFO error in Mn doped Bi supercell calculation
Please use http://zeus.theochem.tuwien.ac.at/cgi-bin/wien2k_mailing_search.pl and enter cholesky -- you will see explanations. 2011/2/9 shamik chakrabarti > Dear wien2k users, > >We are running a calculation for Mn doped Bi > supercell. There are total 24 atoms in the cell in which two are Mn atoms. > When we started SCF calculation it has stopped after 8th iteration showing > error in lapw1. After opening the lapw1.error file we get: > > 'cholesky INFO = 2923 > 'SECLR4' - PORTF (scalapack/LAPACK) failed > > we have no idea what these errors are all about. Please let us know how to > remove these errors and go for further calculation. Any response in this > regard will be very helpful for us. > > with best 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/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter. -- next part -- An HTML attachment was scrubbed... URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20110209/9f7fe33f/attachment.htm>
[Wien] optimize.job script for mBJ functional
Most of these steps are a "one-time" step. (You can leave R2V on all the time,..) Most likely once you have done one volume with mBJ by "hand", you can run a normal optimize.job. (maybe with -it 100) You may have convergence problems ? In any case, please remember that mBJ is NOT an energy functional, but only a POTENTIAL ! It uses the regular PBE functional to calculate E-xc. Am 08.02.2011 11:49, schrieb Francisco Garcia: > Dear users, > > Can someone kindly post the optimize.job script for the Tran-Blaha BJ > functional. I am not sure about how to include the intermediate steps > following the regular scf run (eg. change NR2V to R2V case.in0, etc.) > in the stanadard optimize.job script, while preserving the original > PBE-SCF and mBJ-SCF densities. What I find confusing is the charge > density extrapolation. Once case.in0, case.in0_grr, and case.inm_vresp > are included in the current run, the SCF density changes and it may no > longer be valid for the regular scf run of the next data point (volume > change). > > Thank you. > ___ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
