######################################################## # Crystalline EuO - non-spin polarized (withouth 4f) # Computation of phonon at Gamma # Computation of dielectric tensor # Computation of effective charges ######################################################## ndtset 4 ixc 7 #Set 1 : ground state self-consistency rfphon1 0 # Cancel default getwfk1 0 # Cancel default nqpt1 0 # Cancel default kptopt1 1 # Automatic generation of k points with symmetries tolvrs1 1.0d-15 # SCF stopping criterion (modify default) prtwf1 1 # WF printed #Set 2 : Response function calculation of d/dk wave function rfphon2 0 # Cancel default rfelfd2 2 # Calculate d/dk wave function only kptopt2 2 # Use time-reversal symmetry for k-points iscf2 -3 # Need this non-self-consistent option for d/dk tolwfr2 1.0d-15 # SCF stopping criterion (modify default) prtwf2 1 # WF printed #Set 3: Response function calculation to electric field rfphon3 0 # Cancel default rfelfd3 3 # Response to electric field only getwfk3 1 # Use GS wave functions from dataset 1 getddk3 2 # Use DDK wave functions from dataset 2 kptopt3 2 # Use time-reversal symmetry for k-points # For converged calculation, comment the following line ... nstep3 6 #Set 4 : Response function calculation of Q=0 phonons rfphon4 1 # Do phonon response rfatpol4 1 2 # Treat displacements of all atoms getwfk4 1 # Use GS wave functions from dataset 1 getddk4 2 # Use GS wave functions from dataset 1 kptopt4 2 # Use time-reversal symmetry for k-points # For converged calculation, comment the following line ... nstep4 6 #Defaults for all datasets) rfphon 1 # Do phonon response rfatpol 1 2 # Treat displacements of all atoms rfdir 1 1 1 # Do all directions (symmetry will be used) getwfk 1 # Use GS wave functions from dataset 1 kptopt 3 # Need full k-point set for finite-Q response prtwf 0 # No WF printed #Incomplete set of symmetry-inequivalent qpt chosen to be commensurate # with kpt mesh so that only one set of GS wave functions is needed. nqpt 1 qpt2 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt3 0.00000000E+00 0.00000000E+00 0.00000000E+00 qpt4 0.00000000E+00 0.00000000E+00 0.00000000E+00 ####################################################################### #Common input variables #Definition of the unit cell acell 3*9.80 rprim 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 #Definition of the atom types ntypat 2 znucl 63 8 #Definition of the atoms natom 2 typat 1 2 xred 0.0 0.0 0.0 0.5 0.5 0.5 #Number of band nband 13 #Definition of the planewave basis set ecut 10 #Definition of the k-point grid # ngkpt 6 6 6 ngkpt 2 2 2 nshiftk 4 shiftk 0.0 0.0 0.5 0.0 0.5 0.0 0.5 0.0 0.0 0.5 0.5 0.5 #Definition of the SCF procedure nstep 25 diemac 9.0 tolvrs 1.0d-8 #PAW parameters #pawecutdg 120 # This Value allows to recover an excellent acoustic sum rule pawecutdg 40 pp_dirpath "$ABI_PSPDIR" pseudos "Eu_GGA_20e_8p_xc0.pawps, O_GGA-rc12_xc0.paw" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t43.out, tolnlines= 26, tolabs= 1.1e+1, tolrel= 0.01852, fld_options = -easy #%% [paral_info] #%% max_nprocs = 2 #%% [extra_info] #%% authors = Unknown #%% keywords = PAW, DFPT #%% description = #%% EuO rock salt structure. #%% 20-electron PAW pseudo (4f in the core, but 4d10 as semi-core : 4d10 5s2 5p6 (5d0) 6s2 ) #%% Test of computation of dielectric tensor, Born effective charges, dynamical matrix. #%% To keep the CPU time to a reasonable level, the responses are computed #%% with minimal parameters (nstep and the kpoint grid are too small, #%% ecut might be increased, and also pawecutdg). #%% Note: Charge neutrality is not achieved with the present dataset for Born Effective Charges, #%% but can be easily reached by increasing some parameters; for instance: #%% (ngkpt 6 6 6, ecut 40. pawecutdg 40.) gives Z(Eu)=2.5085, Z(O)=-2.4982 #%% topics = DFPT #%%