SYSTEM = BiVO4 GGA=PS #PBEsol #electronic minimization methods ALGO=Fast #algorithm for electronic optimization (default - blocked Davidson iteration scheme) PREC=High #settings for ENCUT, ROPT, NGX(Y,Z), NGXF(YF,ZF) # NELM=100 #max number of electronic steps # EDIFF=1E-5 #energy convergence criterion # ISMEAR = 0 #gaussian # SIGMA=0.02 #smearing width in eV ISTART=1 #restart with constant energy cut-off. Begins from scratch if WAVECAR is missing ICHARG=1 # ISPIN=2 # 1 for non-spin polarized, 2 for spin-polarized calc. #default ENCUT - largest ENMAX in POTCAR. Increase by 25-30% when relaxing cell parameters LORBIT=11 #use LORBIT=10/11/12 to write DOSCAR and PROCAR (number specifies how much info PROCAR contains) #ionic minimization methods IBRION=1 #(1: quasi-Newton, 2: conjugate gradient, 5/6: phonon frequencies (6 for symmetry considerations) NSW=100 POTIM=0.1 EDIFFG=-1E-2 #default NFREE for IBRION 2 is 1, otherwise 0. No. of remembered steps in convergence runs/no. of displacements for phonon calc's #default POTIM for IBRION 1,2,3 is 0.5 (scaling constant for step width), for 5 is 0.015 (width of displacement of each ion) ISIF=2 #default NFREE for IBRION 2 is 1, otherwise 0. No. of remembered steps in convergence runs/no. of displacements for phonon calc's #default POTIM for IBRION 1,2,3 is 0.5 (scaling constant for step width), for 5 is 0.015 (width of displacement of each ion) #other #MAGMOM for spin-polarized: No of ions (safest to start by multiplying by 1.2 or 1.5). Only if no WAVECAR and CHGCAR are present, or if they were generated with ICHARG=1 (this sometimes converges easier)) #NUPDOWN sets difference between number of up and down spin electrons #set number of cores used with NCOR LASPH=.TRUE. #IDIPOL multipole correction for slab calculations, 1-3 for a direction (use the direction perpendicular to surface), 4 for all directions IDIPOL=3 LDIPOL=.TRUE LVTOT=.TRUE.