#Test for the core-level shifts ndtset 4 udtset 2 2 #Definition of the unit cell acell 3*15 #(unconverged) #acell 3*25 rprim 1.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 1.00000000000000 0.00000000000000 0.00000000000000 0.00000000000000 1.00000000000000 #Definition of the planewave basis set ecut 10.0 #(unconverged) #ecut 80.0 ixc 1 #Definition of the SCF procedure nstep 30 toldfe 1.0d-6 diemac 2.0 #Definition of the k-point grids kptopt 1 ngkpt 1 1 1 nshiftk 1 shiftk 0.0 0.0 0.0 #Definition of the atom types ntypat 4 # There is only one type of atom znucl 7 7 6 1 # NH3 natom1? 4 xcart1? -2.6816281699E+00 3.1381646512E+00 -1.1068275904E+00 -3.5277729310E+00 3.3316289939E+00 -5.5593817802E-01 -2.0456174915E+00 2.5850037204E+00 -5.1826201805E-01 -2.2236402176E+00 4.0376287585E+00 -1.3020840825E+00 Angstrom # without N1s core-hole typat11 1 3*4 # with N1s core-hole typat12 2 3*4 cellcharge12 1 # NH2CH3 natom2? 7 xcart2? -2.9443525922E+00 3.3075006024E+00 -1.0414038248E+00 -1.9829167317E+00 2.4528488495E+00 -3.5969768918E-01 -3.4644504855E+00 3.8928836487E+00 -3.7774550494E-01 -2.4831739436E+00 3.9310163027E+00 -1.7138532425E+00 -1.4760778756E+00 1.8140456205E+00 -1.1001690507E+00 -2.5191423499E+00 1.7824154281E+00 3.3033112377E-01 -1.2012136226E+00 2.9848863531E+00 2.2197184926E-01 Angstrom # without N1s core-hole typat21 1 3 5*4 # with N1s core-hole typat22 2 3 5*4 charge22 1 pp_dirpath "$ABI_PSPDIR" pseudos "PseudosTM_pwteter/7n.pspnc, 7n.1s.psp_mod, PseudosTM_pwteter/6c.pspnc, PseudosTM_pwteter/1h.pspnc" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t42.abo, tolnlines = 1, tolabs = 2.000e-10, tolrel = 2.000e-10 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = G.-M. Rignanese. #%% keywords = #%% description = #%% NH3 and NH2-CH3 molecules , supercell geometry #%% Show the computations needed to obtain the differential #%% pseudopotentials PseudosTM_pwteter/7n.pspnc (just usual atomic configuration) #%% and 7n.1s_psp.mod (with a hole in state 1s). #%% The differential core-level shift is obtained by comparing #%% difference in the total energies of the NH3 molecule with both pseudopotentials #%% with the one of the NH2CH3 molecule : #%% 0.41522 Ha for the NH3 molecule #%% 0.41768 Ha for the NH2-CH3 molecule, making for a shift of 2.46 mHa=0.0669 eV #%% due to the replacement of one H atom of the NH3 molecule by a CH3 group. #%% Note that these are completely non converged values. Parameters #%% like ecut and acell should be the subject of a convergence study. #%% For applications of this technique, see #%% Rignanese GM et al, Phys. Rev. Lett. 79, 5174 (1997), #%% or Travaly Y et al, Phys. Rev. B 61, 7716 (2000). #%%