#test silicon crystal ndtset 4 #First dataset : SC run with LDA and effmass_free=1.00 effmass_free1 1.00 ixc1 7 #Second dataset : SC run with mGGA fake1 (alpha=1-1/effmass_free) effmass=1.01 effmass_free2 1.01 ixc2 31 #Third dataset : (same as dataset 1 but with spin) effmass_free3 1.00 ixc3 7 nspden3 2 nsppol3 2 spinmagntarget3 0.0d0 #Fourth dataset : (same as dataset 2 but with spin) effmass_free4 1.01 ixc4 31 nspden4 2 nsppol4 2 spinmagntarget4 0.0d0 #Common data acell 3*10.26 amu 28.086 ecut 25.00 kptopt 0 nkpt 2 kpt 0.25000 0.25000 0.25000 0.25000 0.50000 0.50000 wtk 0.25 0.75 natom 2 nband 4 nstep 50 ntypat 1 occopt 1 prtden 0 rprim 0 .5 .5 .5 0 .5 .5 .5 0 xred 3*0.00d0 3*0.25d0 typat 1 1 tolwfr 1.e-28 znucl 14 usekden 1 #prtkden 1 prtwf 0 pp_dirpath "$ABI_PSPDIR" pseudos "14si.Hamann_mod" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t31.out, tolnlines = 0, tolabs = 0.0, tolrel = 0.0 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = Unknown #%% keywords = #%% description = #%% Tests series for the mGGA implementation (from 31 to 33) #%% Silicon bulk. Two datasets are run. One (classic) LDA calculation with ixc 7. #%% One with a fake native mGGA (fake1, i.e. ixc 31) and using effmass_free=1.01. #%% Both calculation should give the same total energy (change in kinetic energy due to #%% effmass_free is compensated by the fake mGGA using kinetic energy density: taur). #%% (Two other datasets are also run for spin polarized case) #%%