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