[Wien] Question about TiC / -ec and -cc

first question; Should I write runsp_lapw *-cc 0.0001 -ec 0.1* in optimize.job file? My second question; In scf calculations should I choose both -ec and -cc? My third question; Should I use the same -ec -cc values in the optimization and scf calculations? Thanks in advance Best regards, Hülya

Re: [Wien] Question about TiC / -ec and -cc

Dear Peter Blaha and Laurence Marks, Thank you both for your help and guidance. Best regards, Hülya Gürçay Peter Blaha , 27 Ara 2022 Sal, 17:38 tarihinde şunu yazdı: > Just one additional note: > The convergence criteria depend a bit on two things: > > 1) What accuracy

[Wien] Convergence Problem

Dear Prof. Dr. Blaha and WIEN2k users, I've been using Wien2k since 4 months. I am a physics master's student, calculating the magnetic and thermoelectric properties of quaternary Heusler compounds. I have a question, Energy and charge converged with PBEsol but not with PBEsol-mbj potential .

Re: [Wien] Convergence Problem

t; Sometimes it helps to: >> >> i) change the mixing factor in case.inm_tau ( even larger when >> convergence is slow but smooth, smaller when oszillating !) >> >> ii) change for a couple of iterations (maybe 20) to PRATT in case.inm, >> then continue again with MSR1 &g

[Wien] Difference in DOS and BAND graphics

Dear WIEN2k users, I made optimisation for MnVZrP , i found the equilibrium lattice parameter 6.07 A, I used this lattice parameter in SCF calculation, I copied this SCF file to a new folder and plotted Band and DOS graphs through the interface. In the band graph, there is a gap in the spin down

Re: [Wien] Difference in DOS and BAND graphics

Dear Prof. Dr. Blaha I checked gap with TETRA, There is a small gap of about 0.03 eV below the Fermi energy level, Sincerely Hülya Gürçay Hülya Gürçay , 21 Haz 2023 Çar, 11:48 tarihinde şunu yazdı: > Dear Prof. Dr. Peter Blaha, > > in case.scf file; > > :GAP (global)

Re: [Wien] Difference in DOS and BAND graphics

0.986489 0. :BAN00025: 250.9448191.002780 0. :BAN00026: 260.9705381.031454 0. Energy to separate low and high energystates:0.32044 Thanks in advance Hülya Gürçay Peter Blaha , 21 Haz 2023 Çar, 11:12 tarihinde şunu yazdı: > Hard to say w