#MgO in NaCl structure : compute the response at a non-gamma q point, #using pseudopotentials with non-linear XC core correction #This file was provided by P.Tepesch #The ecut is much too small, of course... #For dataset 5 , a non-type-ordered set of atoms is used. ndtset 5 #DATASET 1 : SC run with 2 kpoints (MP 222) prtden1 1 nqpt1 0 kptopt1 1 nkpt1 2 tolwfr1 1.0d-22 #DATASET 2 : NSC run with 32 kpoints, without q-wavevector shift iscf2 -2 nqpt2 0 getden2 1 tolwfr2 1.0d-22 #DATASET 3 getden3 1 getwfk3 2 iscf3 -2 nqpt3 1 qpt3 0.5d0 0.5d0 0.5d0 tolwfr3 1.0d-22 #DATASET 4 diemac4 2.0 diemix4 0.9 getwfk4 2 getwfq4 3 nqpt4 1 prtvol4 10 qpt4 0.5d0 0.5d0 0.5d0 rfatpol4 1 2 rfdir4 1 1 1 rfphon4 1 tolwfr4 1.0d-10 #DATASET 5 diemac5 2.0 diemix5 0.9 getwfk5 2 getwfq5 3 nqpt5 1 prtvol5 10 qpt5 0.5d0 0.5d0 0.5d0 rfatpol5 1 1 # Only one perturbation rfdir5 1 1 1 rfphon5 1 tolwfr5 1.0d-10 # The atom types and positions are exchanged : the ordering # is different, but the physical situation is the same. typat5 2 1 xred5 3*0.50d0 3*0.0d0 #Common data kptopt 3 nkpt 32 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 acell 3*7.814807105064 amu 24.3 16.0 ecut 4.50 getden 0 nloc_alg 3 natom 2 nband 4 nbdbuf 0 nstep 40 ntypat 2 occopt 1 rprim 0 .5 .5 .5 0 .5 .5 .5 0 xred 3*0.00d0 3*0.5d0 nsym 48 symrel 1 0 0 0 1 0 0 0 1 -1 0 0 -1 0 1 -1 1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 1 0 -1 0 0 -1 0 0 1 1 0 0 0 1 0 -1 1 0 -1 0 0 -1 0 1 1 -1 0 0 -1 1 0 -1 0 0 0 -1 0 1 -1 1 0 -1 0 1 0 0 0 1 1 0 0 -1 0 1 -1 1 0 -1 0 0 0 -1 0 1 -1 0 0 -1 1 1 0 -1 0 0 -1 0 1 -1 0 -1 0 -1 0 0 0 0 -1 1 0 -1 1 0 0 1 -1 0 0 1 0 0 1 -1 -1 1 0 -1 0 1 0 -1 1 0 0 1 -1 0 0 0 0 -1 0 -1 0 1 0 0 1 -1 0 1 0 -1 0 1 -1 -1 1 0 0 1 0 0 -1 1 0 0 1 -1 0 1 0 0 -1 0 -1 0 -1 0 0 1 -1 0 1 0 -1 1 0 0 -1 1 0 0 1 0 0 1 -1 0 0 1 -1 0 1 0 -1 1 -1 0 0 0 -1 0 0 0 -1 1 0 0 1 0 -1 1 -1 0 0 1 -1 0 1 0 -1 1 0 0 -1 1 -1 0 1 0 0 1 0 0 -1 -1 0 0 0 -1 0 1 -1 0 1 0 0 1 0 -1 -1 1 0 0 1 -1 0 1 0 0 0 1 0 -1 1 -1 0 1 0 -1 0 0 0 -1 -1 0 0 1 0 -1 1 -1 0 1 0 0 0 1 0 -1 1 0 0 1 -1 -1 0 1 0 0 1 0 -1 1 0 1 0 1 0 0 0 0 1 -1 0 1 -1 0 0 -1 1 0 0 -1 0 0 -1 1 1 -1 0 1 0 -1 0 1 -1 0 0 -1 1 0 0 0 0 1 0 1 0 -1 0 0 -1 1 0 -1 0 1 0 -1 1 1 -1 0 0 -1 0 0 1 -1 0 0 -1 1 0 -1 0 0 1 0 1 0 1 0 0 -1 1 0 -1 0 1 -1 0 0 1 -1 0 0 -1 0 0 -1 1 0 0 -1 1 0 -1 0 1 -1 tnons 144*0.0 typat 1 2 znucl 12 8 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/12mg.pspnc, PseudosTM_pwteter/8o.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t38.out, tolnlines = 12, tolabs = 6.000e-08, tolrel = 1.001e+00, fld_options = -medium #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% keywords = NC, DFPT #%% authors = Unknown #%% description = #%% MgO FCC crystal, with very low cut-off, and 32 k points. #%% Pseudopotentials WITH a non-linear core correction. #%% Compute the dynamical matrix at q(0.5 0.5 0.5) . #%% Also test the non-type-ordering of atoms. #%%