# Crystalline NiTi : computation of the response to atomic displacements, at q=Gamma ndtset 3 prtvol 10 #Specific to ground state calculation kptopt1 3 # Automatic generation of k points tolvrs1 1.0d-18 # SCF stopping criterion prtden1 1 nqpt2 1 qpt2 0.0 0.0 1.0 qptnrm2 24 getwfk2 1 getden2 1 kptopt2 3 tolwfr2 1.0d-18 iscf2 -2 rfphon3 1 nqpt3 1 qpt3 0.0 0.0 1.0 qptnrm3 24 getwfk3 1 getwfq3 2 kptopt3 3 tolvrs3 1.0d-8 diemix 0.3 ####################################################################### #Common input variables #Definition of the unit cell acell 3*5.718 # This is equivalent to 5.718 5.718 5.718 rprim 1.0 0.0 0.0 # SC primitive vectors (to be scaled by acell) 0.0 1.0 0.0 0.0 0.0 1.0 occopt 4 tsmear 0.02 #Definition of the atom types ntypat 2 znucl 22 28 #Definition of the atoms natom 2 typat 1 2 xred 0.0 0.0 0.0 0.5 0.5 0.5 #Gives the number of band, explicitely (do not take the default) nband 18 #Definition of the planewave basis set ecut 4.0 # Maximal kinetic energy cut-off, in Hartree #Definition of the k-point grid nshiftk 1 shiftk 0.5 0.5 0.5 ngkpt 2 2 2 #Definition of the SCF procedure nstep 20 # Maximal number of SCF cycles pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/22ti.pspnc, PseudosTM_pwteter/28ni.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t85.abo, tolnlines = 35, tolabs = 2.0e+00, tolrel = 3.100e-03, fld_options = -easy #%% [paral_info] #%% max_nprocs = 8 #%% [extra_info] #%% authors = M. Tijssens #%% keywords = NC, DFPT #%% description = #%% NiTi simple cubic (RockSalt) Metallic. Different mems are zero. #%% The second perturbation does not converge well ! #%% Should be improved. #%%