# Linear response function and long-wave magnitudes calculation for Silicon # (M. Royo, 7.11.2019) ndtset 5 #Set 1 : ground state self-consistency #************************************* getwfk1 0 kptopt1 1 tolvrs1 1.0d-18 #Set 2: Response function calculation of d/dk wave function #********************************************************** iscf2 -3 rfelfd2 2 tolwfr2 1.0d-20 #Set 3: Response function calculation of d2/dkdk wave function #************************************************************* getddk3 2 iscf3 -3 rf2_dkdk3 3 tolwfr3 1.0d-20 #Set 4 : Response function calculation to q=0 phonons, electric field and strain #******************************************************************************* getddk4 2 rfelfd4 3 rfphon4 1 rfstrs4 3 rfstrs_ref4 1 tolvrs4 1.0d-8 prepalw4 1 #Set 5 : Long-wave magnitudes calculation #**************************************** optdriver5 10 get1wf5 4 get1den5 4 getddk5 2 getdkdk5 3 lw_flexo5 1 ####################################################################### #Common input variables #********************** getwfk 1 useylm 1 kptopt 2 #Definition of the unit cell #*************************** acell 10.102 10.102 10.102 rprim 0.0000000000 0.5000000000 0.500000000 0.5000000000 0.0000000000 0.500000000 0.5000000000 0.5000000000 0.000000000 #Definition of the atom types and positions #****************************************** ntypat 1 znucl 14 natom 2 typat 2*1 xred 0.0000000 0.0000000 0.0000000 0.2500000 0.2500000 0.2500000 #Gives the number of band, explicitely (do not take the default) #************************************************************** nband 4 #Exchange-correlation functional #******************************* ixc 7 #Definition of the planewave basis set and k-point grid #****************************************************** ecut 4.0 ngkpt 4 4 4 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 #******************************* nstep 100 diemac 13.0 pp_dirpath "$ABI_PSPDIR" pseudos "14si.fhi" ############################################################## # This section is used only for regression testing of ABINIT # ############################################################## ## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r #%% #%% [setup] #%% executable = abinit #%% test_chain = tlw_1.abi, tlw_2.abi, tlw_3.abi #%% [files] #%% files_to_test = #%% tlw_1.abo, tolnlines= 5, tolabs= 4.192e-06, tolrel= 3.000e-08, fld_options=-medium #%% [paral_info] #%% max_nprocs = 4 #%% [extra_info] #%% authors = M. Royo #%% keywords = DFPT, LONGWAVE #%% description = Linear response function and long-wave magnitudes calculation for Silicon #%% topics = longwave #%%