# Crystalline stishovite : computation of the total energy # and Fermi Contact terms using LDA PAW data # #Specific to ground state calculation ecut 10 # Use ecut 20 for converged results pawecutdg 50 prtpot 0 prtden 0 prtvhxc 0 prtwf 0 prteig 0 nucfc 1 toldfe 1.0D-4 eV ####################################################################### #Common input variables #Definition of the unit cell acell 4.1593 4.1593 2.6613 angstrom # kspace grid kptopt 1 ngkpt 2 2 4 # Use ngkpt 4 4 6 for converged results #Definition of the atom types ntypat 2 # There are two types of atom znucl 14 8 # The keyword "znucl" refers to the atomic number of the #Definition of the atoms natom 6 # typat 1 1 2 2 2 2 # Si = 1, O = 2 xred 0.0 0.0 0.0 0.5 0.5 0.5 0.3063 0.3063 0.0 -0.3063 -0.3063 0.0 0.1937 0.8063 0.5 0.8063 0.1937 0.5 nstep 50 # Maximal number of SCF cycles diemac 3.0 pp_dirpath "$ABI_PSPDIR" pseudos "si_ps.736.lda, o_ps.736.lda" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t34.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00, fld_options = -medium #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = J. Zwanziger #%% keywords = PAW #%% description = #%% Stishovite, high-pressure polymorph of SiO2. LDA. #%% Computation of the Fermi contact term at each atomic site. #%% Coded and contributed by J. Zwanziger. #%% topics = EFG #%%