################# # Diamond: Stopping Power calculation with the GW part ################# ndtset 3 ################ # DATASET 2: random stopping power within RPA ################ optdriver2 3 symchi2 1 getwfk2 -1 ecuteps2 2.0 ecutwfn2 10.0 inclvkb2 0 # definition of the frequency grid gwcalctyp2 12 nfreqim2 0 nfreqre2 40 freqremax2 15.0 zcut2 5.0 eV # definition of the velocity range npvel2 40 # Number of velocity pvelmax2 4.0 0.0 0.0 # Vector of the maximum velocity # indicating the direction of the calculation # in cartesian coordinates ################ # DATASET 3: random stopping power within TD-LDA ################ optdriver3 3 gwgamma3 2 # TD-LDA kernel included (Test-particle) symchi3 1 getwfk3 -2 ecuteps3 2.0 ecutwfn3 10.0 inclvkb3 0 # definition of the frequency grid gwcalctyp3 12 nfreqim3 0 nfreqre3 40 freqremax3 15.0 zcut3 5.0 eV # definition of the velocity range npvel3 40 # Number of velocity pvelmax3 4.0 0.0 0.0 # Vector of the maximum velocity # indicating the direction of the calculation # in cartesian coordinates ################ prtwf 1 prtden 0 enunit 1 nband 25 acell 3*6.745 rprim 0. 0.5 0.5 0.5 0. 0.5 0.5 0.5 0. natom 2 ntypat 1 typat *1 znucl 6 xred 0. 0. 0. 0.25 0.25 0.25 kptopt 1 ngkpt 2 2 2 nshiftk 4 shiftk 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 istwfk *1 ecut 10. toldfe 1.d-7 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/6c.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = t16.abo, tolnlines=15, tolabs=2.1e-03, tolrel=1.100e+00, fld_options = -easy #%% [paral_info] #%% max_nprocs = 6 #%% [extra_info] #%% authors = A. Shukri, F. Bruneval #%% keywords = GW #%% description = Random stopping power within RPA and TD-LDA #%% topics = RandStopPow #%%