diff --git a/tests/v9/Input/t46.abi b/tests/v9/Input/t46.abi new file mode 100644 index 0000000000..ab5abafb41 --- /dev/null +++ b/tests/v9/Input/t46.abi @@ -0,0 +1,119 @@ +# Linear response function and long-wave magnitudes calculation +# for a 5% distorted 2 atom Silicon cell (use GGA) +# (M. Royo, 7.7.2021) + +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 +rfdir2 1 1 1 + +#Set 3: Response function calculation of d2/dkdk wave function +#************************************************************* +getddk3 2 +iscf3 -3 +rf2_dkdk3 1 +tolwfr3 1.0d-20 + +#Set 4 : Response function calculation to q=0 phonons, electric field and strain +#******************************************************************************* +getddk4 2 +rfelfd4 3 +rfphon4 1 +rfatpol4 1 2 +rfdir4 1 1 1 +rfstrs4 3 +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 10.6 9.4 +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 + 0.0500000 -0.0500000 0.0000000 + 0.2000000 0.3000000 0.2000000 + +#Gives the number of band, explicitely (do not take the default) +#************************************************************** +nband 4 + +#Exchange-correlation functional +#******************************* +ixc 11 + +#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 "Si_GGA_noNLCC.psp8" + +############################################################## +# 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 = t46.abi +#%% [files] +#%% files_to_test = +#%% t46.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 = GGA Linear response function and long-wave magnitudes calculation for Silicon +#%% topics = longwave +#%% +