Hi, Can you show the 1st line of your case.in0.
FT On Tuesday 2017-06-27 11:11, apa...@iitk.ac.in wrote:
Date: Tue, 27 Jun 2017 11:11:48 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: [Wien] Problem Regarding SLATER Calculations Dear Wien2k users,I am doing the band gap of Ne(fcc) calculation using Slater Potential and facing a problem. I am doing following steps: 1. Generate the structure Neon: Ne |space group : 225 |Lattice constant = 4.47A |Position(0,0,0) RMT set automatically to 0% 2. Initialize LAPW Calculation : initialize calc. Select Spin Polarized Calculation VXC option (default i.e. 13: PBE) RKmax : 7 (default) 3. Initialize hartree fock calculation : init_hf_lapw edit case.inhf The initial file looked like 0.25 alpha T screened (T) or unscreened (F) .165 lambda xx nband 6 gmax 3 lmaxe 3 lmaxv 1d-3 tolu The file modified was 1 alpha F screened (T) or unscreened (F) 10 nband 6 gmax 3 lmaxe 3 lmaxv 1d-3 tolu 4. Edit input file In files the case.in0 was edited XC_PBE was replaced by VX_SLATER (as mentioned in the user guide) . The file was saved. 5. SCF cycle The command run_vnonlocal_lapw(-sp) was put in the command line and the SCF cycle was initiated. 6. Final Results The calculations converged and the band gap came out to be : 10.813eV 7.THE PROBLEM The band gap calculated deviates drastically from the value provided in the following paper (ie 15.58). How Close Are the Slater and Becke-Roussel Potentials in Solids? - F.Tran, P Blaha , K. Schwarz Neon has only been taken as an example to highlight the problem. The deviation was still prominent in all the many others calculations performed ( For eg Ar : 7.766 eV calculated , 9.95 eV according to the paper.) 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
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