I just wanted to learn the method, Problem is sorted out. I had small mistake in indm file. This SCF cycle was showing "vec2old_lapw: Command not found" and at the end "Unmatched "." . Is it everything fine?
Thanks, *Soumen Kumar Bag* *Physical Science Dept.* *IISC* On Fri, Jun 5, 2015 at 1:57 PM, Elias Assmann <elias.assm...@gmail.com> wrote: > -----BEGIN PGP SIGNED MESSAGE----- > Hash: SHA1 > > Soumen, > > On 06/05/2015 09:40 AM, Soumen Bag wrote: > > This time i am getting '*Error in Vorb*' at second iteration. I > > used following initializations switch. > > You might try giving a little more information … (Error message? > .inorb? .indm?) > > As a wild guess, I conjecture that you forgot the case.indm file. > > Also, are you calculating SrVO₃ with LDA+U just to learn the method? > If you are actually interested in results, I should add that the > method does not make much sense for this material. > > > Elias > > > -----BEGIN PGP SIGNATURE----- > Version: GnuPG v1.4.12 (GNU/Linux) > Comment: Using GnuPG with Icedove - http://www.enigmail.net/ > > iQIcBAEBAgAGBQJVcV1lAAoJEE/4gtQZfOqP4zwP/36bi9h5Z15Hu9eNC8TkeWlT > RBk5aQcUW4leDvENlEtbGkLHPRhfkluXHK6jpg1FRfCJuTqWq2fXhSsLy6nyaZzj > vQs3ScDVue0NbchpepK2QmLE96vO9Q3emvf73Rza8jcNNMtbSBCzN38iv8aX7l9K > SsOmo4Q2AHLpbEShUifngXxW7tD9qObXMvcoe9bMkVguwWgQ58hD5V/KS29Q95Fj > 3snjpc1Lh/ISK8B8AOkTKiXUtoMOROl1bzZkT9M0LcbD992IZ+x0OhOwk9/ek1uN > C/zMqJrYhOKL6DOpaWYWBEwN29QVCC7lFLR2ayhebPEb7yrZDq0ksCdM91Asz9T7 > yXdJ8Je1R3tu99/NqNKQ8FBH2uJKAEXJWfx/REMJM5VUD2hvdz2wSvi+auuEInSe > xbDsl1eNfLX/s17258wToPl73LJOK+1DHKGpAD0UEgiTYAn3dJ9AmHDfOurK9mZ/ > FCpbPhPzyABp2E4B3T2DV/T9LIwuHUJK5neOF2AkGjebFnB3MP2ke1cW7HKgJdiu > VgESdgM0yW3/0jU1N8yqgpayyLltPEgK31a5EYcyagRBeioBB3igYViMoEVMGRwm > 5sdrqvp7dmnxzq8eXyo6Un0znEgKzFjX+h3MxKgCIwu2z4gsZJcmH7IJCowLhbIL > HKCmwi2CZF0bZXd14K1T > =wa8u > -----END PGP SIGNATURE----- > > _______________________________________________ > 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