mirror of https://github.com/abinit/abinit.git
141 lines
4.3 KiB
Plaintext
141 lines
4.3 KiB
Plaintext
# Test for the calculation of Frohlich ZPR in hexagonal ZrS2 - mp - 1186. Really underconverged calculation, for testing purposes.
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ndtset 6
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kptopt 1
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ngkpt 2 2 1 # for testing purposes
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nshiftk 1
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shiftk 0. 0. 0.
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tolvrs 1.0d-10
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nqpt 1
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qpt 3*0.0
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# chksymbreak 0
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# Ground state calculation
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#Restore the default parameters for the ground state part,
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#i.e. override the common parameters defined for the effective mass datasets.
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tolwfr1 0.0d0
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nqpt1 0
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nband1 12
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nbdbuf1 0
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# RF calculation of ddk
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rfelfd2 2
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kptopt2 2
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tolwfr2 1.0d-8
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getwfk2 -1
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iscf2 -3
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nband2 12
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nbdbuf2 0
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# RF calculation of phonons and electric field perturbation
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rfphon3 1
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rfelfd3 3
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rfatpol3 1 2 # One might have left the default, since the atom 3 is symmetric of atom 2
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kptopt3 2
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tolvrs3 1.0d-10
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getwfk3 1
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getddk3 2
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nband3 12
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nbdbuf3 0
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# Non-SCF at the specific points where we want to have the effective mass, including the conduction bands
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iscf4 -2
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getden4 1
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kptopt4 0 # K-points can be specified in any way one want, they just need to be present in the
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nkpt4 2 # ground state calc. too.
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kpt4 0.00 0.00 0.00 # Gamma
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0.50 0.00 0.50 # L
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tolwfr4 1.0d-8 # Must use tolwfr for non-self-consistent calculations.
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nqpt4 0
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# Response Function calculation : d/dk at the specific points, with added bands.
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rfelfd5 2 # Activate the calculation of the d/dk perturbation (required for effective mass calc.)
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iscf5 -2
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nstep5 10
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getden5 1
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getwfk5 4
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get1wf5 2
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kptopt5 0 # Here one perform a GS calculation for the K-points for which the effective mass is sought.
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nkpt5 2
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kpt5 0.00 0.00 0.00 # Gamma
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0.50 0.50 0.50 # L
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tolwfr5 1.0d-8 # Must use tolwfr for non-self-consistent calculations.
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efmas5 1 # Triggers the calculation of effective mass tensors for the specified k-points.
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efmas_bands5 6 9 # The range of bands for which the effective mass tensors will be computed, for each k-point.
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7 9
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efmas_calc_dirs5 1
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efmas_n_dirs5 7
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efmas_ntheta5 100
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efmas_dirs5
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1 0 0
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0 1 0
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0 0 1
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1 1 1
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0 1 1
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1 0 1
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1 1 0
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prtefmas5 1
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# Frohlich model calculation
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iscf6 -2
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optdriver6 7
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getddb6 3
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getwfk6 4
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getefmas6 5
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efmas_ntheta6 100
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# efmas_ntheta6 4
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eph_frohlichm6 1
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eph_task6 6
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kptopt6 0 # K-points can be specified in any way one want, they just need to be present in the
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nkpt6 2 # ground state calc. too.
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kpt6 0.00 0.00 0.00 # Gamma
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0.50 0.00 0.50 # X
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ddb_ngqpt6 1 1 1
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prtphdos6 0
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chneut6 0 # Don't enforce ASR on BECS (not a good idea, just for testing purposes)
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#######################################################################
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acell 2*6.9749786238 12.49297851
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angdeg 90 90 120
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xred
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0.00000000 0.00000000 0.00000000
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0.66666667 0.33333333 0.77960800
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0.33333333 0.66666667 0.22039200
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typat 1 2*2
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natom 3
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ntypat 2
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znucl 40 16
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nband 12
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#nbdbuf 2
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diemac 6
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#ecut 30 # Underconverged ecut.
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ecut 6
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nstep 20
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pp_dirpath "$ABI_PSPDIR/Psdj_nc_sr_04_pbe_std_psp8/"
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pseudos "Zr.psp8, S.psp8"
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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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#%% t60.abo, tolnlines = 30, tolabs = 1.1e-2, tolrel = 5.0e-3, fld_options=-medium;
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = B.Guster taken after v8/t57
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#%% keywords = DFPT, EPH
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#%% description =
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#%% ZrS2 effective mass tensor at \Gamma. Also compute the Frohlich average of the effective mass
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#%% and also the Frohlich ZPR from the general formula.
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#%% topics = EffectiveMass
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#%%<END TEST_INFO>
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