#AlP in hypothetical wurzite (hexagonal) structure #Finite-difference calculation for c-axis strain increment +/- 0.0001 ndtset 4 # Set 1 : Self-consistent run for stress kptopt1 1 rprim1 0.866025403784439 0.5 0.0 -0.866025403784439 0.5 0.0 0.0 0.0 0.9999 #strained value # Set 2 : Run for electric polarization berryopt2 -1 #preferred method to calulate electric polarization getwfk2 -1 #previous wf's will be transformed to full k set as needed kptopt2 3 #berry phase calculation requires full k set rprim2 0.866025403784439 0.5 0.0 -0.866025403784439 0.5 0.0 0.0 0.0 0.9999 # Set 3 : Self-consistent run for stress getwfk3 -1 #wave function shouldn't change much kptopt3 1 rprim3 0.866025403784439 0.5 0.0 -0.866025403784439 0.5 0.0 0.0 0.0 1.0001 #strained value # Set 4 : Run for electric polarization berryopt4 -1 getwfk4 -1 kptopt4 3 rprim4 0.866025403784439 0.5 0.0 -0.866025403784439 0.5 0.0 0.0 0.0 1.0001 #Common input data #Starting approximation for the unit cell # relaxed lattice constants # acell COPY RELAXED RESULT FROM PREVIOUS CALCULATION # Here is a default value, for automatic testing : suppress it and fill with values from the previous run acell 7.2488954246E+00 7.2488954246E+00 1.1879499870E+01 Bohr #Definition of the atom types and atoms ntypat 2 znucl 13 15 natom 4 typat 1 1 2 2 #Starting approximation for atomic positions in REDUCED coordinates #based on ideal tetrahedral bond angles # xred COPY RELAXED RESULT FROM PREVIOUS CALCULATION # Here is a set of default values, for automatic testing : suppress it and fill with values from the previous run xred 1/3 2/3 0 2/3 1/3 1/2 1/3 2/3 3.7517446813E-01 2/3 1/3 8.7517446813E-01 #Gives the number of bands, explicitely (do not take the default) nband 8 # For an insulator (if described correctly as an # insulator by DFT), conduction bands should not # be included in response-function calculations #Definition of the plane wave basis set ecut 6.0 # Maximum kinetic energy cutoff (Hartree) ecutsm 0.5 # Smoothing energy needed for lattice paramete # optimization. This will be retained for # consistency throughout. #Definition of the k-point grid kptopt 1 # Use symmetry and treat only inequivalent points ngkpt 4 4 4 # 4x4x4 Monkhorst-Pack grid nshiftk 1 # Use one copy of grid only (default) shiftk 0.0 0.0 0.5 # This choice of origin for the k point grid # preserves the hexagonal symmetry of the grid, # which would be broken by the default choice. #Definition of the self-consistency procedure diemac 9.0 # Model dielectric preconditioner nstep 40 # Maxiumum number of SCF iterations tolvrs 1.0d-18 # Needed for good stress and polarization convergence # enforce calculation of forces at each SCF step optforces 1 pp_dirpath "$ABI_PSPDIR" pseudos "Pseudodojo_nc_sr_04_pw_standard_psp8/Al.psp8, Pseudodojo_nc_sr_04_pw_standard_psp8/P.psp8" ############################################################## # This section is used only for regression testing of ABINIT # ############################################################## #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% telast_4.abo, tolnlines= 0, tolabs= 0.000e+00, tolrel= 0.000e+00 #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = D. Hamann #%% keywords = NC, DFPT #%% description = #%% AlP in hypothetical wurzite (hexagonal) structure #%% Finite-difference calculation for c-axis strain increment +/- 0.0001 #%%