Execute again run_vnonloc_lapw and redirect the output in STDOUT: run_vnonloc_lapw -ec 0.0001 -cc 0.0001 -NI -p > & STDOUT &
Then, show us STDOUT. On Wednesday 2017-06-28 19:25, apa...@iitk.ac.in wrote:
Date: Wed, 28 Jun 2017 19:25:48 From: apa...@iitk.ac.in Reply-To: A Mailing list for WIEN2k users <wien@zeus.theochem.tuwien.ac.at> To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Problem Regarding SLATER Calculations Dear Users, THE FOLLOWING FILES WERE NOT CREATED case_SLATER_updated_1.scf case_SLATER_fixed_1.scf case_SLATER_updated_2.scf case_SLATER_fixed_2.scf case_SLATER_updated_3.scf case_SLATER_fixed_3.scf etc. Note that the user guide says The hf-module generates the file case.r2v_nonloc which contains the Slater/SmBJ/KLI potential multiplied by the electron density. This file is read by lapw0 in order to include the Slater/SmBJ/KLI potential into the total potential BUT THERE IS NO SUCH FILE CREATED IN THE DIRECTORY AFTER init_hf_lapw Also if in STEP where case.in) is edited if I replace VX_SLATER by VX_KLI , the band gap still comes out to be 10.813 eV ie the same value . This indicates that there is no change for the two which should not be correct. Please Help With Regards Aditya Pande _______________________________________________ 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
