# FCC Al # Perform the computation of 6 dynamical matrices, generated automatically. # Use minimal ecut and nkpt. ndtset 12 udtset 6 2 #Input that is common to most datasets, but not all getden 11 getwfk 11 kptopt 3 nqpt 1 qptopt 1 # Automatic generation of the q point ngqpt 2 2 2 nshiftq 4 shiftq 0.0 0.0 0.0 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 iqpt:? 1 iqpt+? 1 #Dataset 11 : SCF getden11 0 getwfk11 0 nqpt11 0 prtden11 1 iscf11 7 #Dataset 12 : phonon at gamma getwfq12 0 #Dataset 1? : q=0 0 0 # qpt1? 3*0.0d0 #Dataset 2? : RF at q=0 0 0 # qpt2? 0.25d0 0.25d0 0.0d0 #Dataset ?1 : non-SCF iscf?1 -2 tolwfr?1 1.0d-22 #Dataset ?2 : RF getwfq?2 -1 rfphon?2 1 tolvrs?2 1.0d-10 #Common data ngkpt 2 2 2 ecut 2.5 acell 3*7.60 natom 1 #nband 4 is enough for the ground state properties (determination of the density, #but not for accurate RF properties). In particular, in order #to obtain a small breaking of the acoustic sum rule (on the order of 1 cm-1), #with tsmear=0.04, nband 6 is needed. nband 4 nbdbuf 2 ngfft 3*12 # test 26 this is to avoid any boxcut < 2, however, not mandatory nstep 30 ntypat 1 occopt 4 tsmear 0.04 # to ensure good portability of the test rprim 0 .5 .5 .5 0 .5 .5 .5 0 nshiftk 4 shiftk 0.5 0.5 0.5 0.5 0.0 0.0 0.0 0.5 0.0 0.0 0.0 0.5 typat 1 xred 0.0 0.0 0.0 znucl 13.0 pp_dirpath "$ABI_PSPDIR" pseudos "13al.981214.fhi" #%% #%% [setup] #%% executable = abinit #%% test_chain = t78.abi, t79.abi, t80.abi, t81.abi #%% [files] #%% files_to_test = #%% t78.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = Unknown #%% keywords = NC, DFPT #%% description = #%% Generate first-order responses for FCC Aluminum. #%% Very low cut-off, to keep CPU the lowest possible #%% Aim at a regular sampling of phonon wavevectors, needed to #%% interpolate the dynamical matrix over the whole Brillouin Zone. #%% Use the definition through ngqpt and nshiftq. #%% Otherwise, similar to Tv2#26 #%%