ndtset 3 #################################################################### # Dataset 1 : ground state density #################################################################### nqpt1 0 #Cancel default ieig2rf1 0 getwfk1 0 rfphon1 0 kptopt1 1 tolvrs1 1.0d-8 # SCF stopping criterion #################################################################### # Dataset 2-37 : phonon frequencies and band corrections #################################################################### qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt3 0.50000000E+00 0.00000000E+00 0.00000000E+00 nqpt 1 ieig2rf 1 #smdelta 1 getwfk 1 # Use GS wave functions from dataset1 kptopt 3 # Need full k-point set for finite-Q response rfphon 1 # Do phonon response rfatpol 1 2 # Treat displacements of all atoms rfdir 1 1 1 # Do all directions (symmetry will be used) tolvrs 1.0d-4 # This default is active for sets 3-10 ##################################################################### # COMMON VARIABLES ##################################################################### nsym 1 # K-point mesh 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 # planewave basis set ecut 5 ecutsm 0.5 # Unit cell acell 3*5.397917890425 angstrom rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 # structure natom 2 ntypat 1 znucl 14 # Si = 14 typat 1 1 xred 0.0 0.0 0.0 1/4 1/4 1/4 nstep 20 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/14si.pspnc" #%% #%% [setup] #%% executable = abinit #%% test_chain = t26.in, t27.in, t28.in #%% [files] #%% files_to_test = #%% t26.out, tolnlines = 6, tolabs = 1.010e-05, tolrel = 5.000e-05, fld_options = -medium #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = P. Boulanger #%% keywords = NC, DFPT #%% description = #%% Crystalline Silicon #%% Test the computation of second order eigenvalues for two qpoints, (0 0 0) #%% and (1/2 0 0), contained in the EIGR2D files. Parameters are far from #%% convergence, nband=5 and nkpt=16. #%%