mirror of https://github.com/abinit/abinit.git
126 lines
2.8 KiB
Plaintext
126 lines
2.8 KiB
Plaintext
# Response to a magnetic vector potential and
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# dynamic quadrupoles calculation for an HF molecule
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# (A. Zabalo and M. Royo, 15.03.2023)
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ndtset 5
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#Set 1: Ground state self-consistency
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#*************************************
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getwfk1 0
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kptopt1 1
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nqpt1 0
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tolvrs1 1.0d-18
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#Set 2: Response function calculation of d/dk
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#********************************************
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iscf2 -3
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kptopt2 2
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rfelfd2 2
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tolwfr2 1.0d-20
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rfdir2 1 1 1
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#Set 3: Response function calculation of d2/dkdk
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#***********************************************
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getddk3 2
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iscf3 -3
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kptopt3 2
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tolwfr3 1.0d-20
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#######################################################
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# rf2_dkdk = 1 --> symmetric contribution dkdk
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# (standard d^2/dkdk wave functions)
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#
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# rf2_dkdk = 2 --> antisymmetric contribution dkdk
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# (this is related to the wave function response
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# to a uniform orbital magnetic field, see notes)
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#
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# rf2_dkdk = 3 --> total contribution dkdk
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# (wave function response to a long-wavelength
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# magnetic vector potential field)
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#
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rf2_dkdk3 3
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#######################################################
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#Set 4 : Response function calculation of Q=0 phonons and electric field
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#***********************************************************************
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getddk4 2
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kptopt4 2
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rfelfd4 3
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rfphon4 1
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rfatpol4 1 2
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rfdir4 1 1 1
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tolvrs4 1.0d-8
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prepalw4 2
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#Set 5: Long-wave magnitudes calculation
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#***************************************
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optdriver5 10
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kptopt5 2
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get1wf5 4
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get1den5 4
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getddk5 2
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getdkdk5 3
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lw_qdrpl5 1
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############################################
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#Common input variables
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getwfk 1
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useylm 1
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nqpt 1
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qpt 0.0E+00 0.0E+00 0.0E+00
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# basis set, bands, k-points, SCF tolerance
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ecut 6
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nstep 80
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#Definition of the k-point grid
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ngkpt 2 2 2
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nshiftk 1
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shiftk 0.5 0.5 0.5
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diemac 2.0
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nband 4
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################################
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# unit cell
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acell 3*15.0
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rprim 1.000000 0.000000 0.000000
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0.000000 1.000000 0.000000
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0.000000 0.000000 1.000000
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natom 2
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ntypat 2
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znucl 1 9
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typat 1 2
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####################
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#experimental coordinates
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# d = 1.7328 Bohr
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xcart -0.86640000000 0.00000000000000E+00 0.00000000000000E+00
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0.86640000000 0.00000000000000E+00 0.00000000000000E+00
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#####################
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pp_dirpath "$ABI_PSPDIR"
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pseudos "h.fhi, f.fhi"
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## After modifying the following section, one might need to regenerate the pickle database with runtests.py -r
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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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#%% t147.abo, tolnlines= 12, tolabs= 3.e-04, tolrel= 5.00e-04, fld_options= -easy
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#%% [paral_info]
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#%% max_nprocs = 4
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#%% [extra_info]
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#%% authors = A. Zabalo and M. Royo
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#%% keywords = DFPT, LONGWAVE
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#%% description = Vector potential response and quadrupoles of HF molecule
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#%% topics = longwave
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#%%<END TEST_INFO>
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