#Silicon, treated with nspden=2, RF calculation, phonon at L point #contributed by Hasegawa-san ndtset 3 #Dataset 1 kptopt1 1 getwfk1 0 getden1 0 prtden1 1 nqpt1 0 tolvrs1 1.0d-20 #Dataset 2 qpt2 1 0 0 iscf2 -2 tolwfr2 1.0d-20 #Dataset 3 getwfq3 2 qpt3 1 0 0 rfatpol3 1 2 rfphon3 1 rfdir3 1 1 1 tolvrs3 1.0d-12 getwfk 1 getden 1 kptopt 3 nqpt 1 qptnrm 2 nband 6 nbdbuf 2 nspden 2 nsppol 2 spinmagntarget 0.0d0 spinat 0.0 0.0 2.0 0.0 0.0 2.0 occopt 1 #Definition of the unit cell acell 3*10.208 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 #Definition of the atom types ntypat 1 znucl 14 #Definition of the atoms natom 2 typat 1 1 xred 0.0 0.0 0.0 0.25 0.25 0.25 #Definition of the planewave basis set ecut 4 #Definition of the k-point grid ngkpt 2 2 2 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 #Definition of the SCF procedure ixc 7 nstep 12 diemac 3.0 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t86.out, tolnlines = 2, tolabs = 1.1e-05, tolrel = 3.0e-04, fld_options = -medium #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = T. Hasegawa #%% keywords = NC, DFPT #%% description = #%% Si diamond #%% Spin-polarized calculation (nspden=2) #%% RF phonon with q=0.5 0 0 #%%