mirror of https://github.com/abinit/abinit.git
114 lines
3.3 KiB
Plaintext
114 lines
3.3 KiB
Plaintext
# Test for the calculation of effective mass tensor in Si using PAW.
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# Tensor is calculated for the first valence band
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# (which is nondegenerate) at \Gamma.
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ndtset 4
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jdtset 1 2 3 4
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# Ground state calculation
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kptopt1 1
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ngkpt1 8 8 8
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nshiftk1 1
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shiftk1 0. 0. 0.
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tolvrs1 1.0d-18
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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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nband1 4
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tolwfr1 0.0d0
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rfelfd1 0
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getden1 0
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getwfk1 0
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nkpt1 0
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efmas1 0
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# WFK calc. at requested k-point
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iscf2 -2
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#Restore the default parameters for the WFK part...
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rfelfd2 0
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getwfk2 0
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efmas2 0
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# Response Function calculation : d/dk
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rfelfd 2 # Activate the calculation of the d/dk perturbation (required for effective mass calc.)
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getden 1
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getwfk 2
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kptopt 0 # K-points can be specified in any way one want, they just need to be present in the
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nkpt 2 # ground state calc. too.
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kpt 0.00 0.00 0.00
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0.25 0.00 0.00
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tolwfr 1.0d-22 # Must use tolwfr for non-self-consistent calculations.
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efmas 1 # Triggers the calculation of effective mass tensors for the specified k-points.
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efmas_bands 8 8 # The range of bands for which the effective mass tensors will be computed, for each k-point.
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8 8
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efmas_ntheta 100 # If a band is degenerate, the number of points with which the angular integrals will be performed to compute the 'transport equivalent mass tensor' and the average effective mass.
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# WARNING : Degenerate bands can only be treated at their extrema. The code will print and error and stop otherwise.
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# Dataset 3 is just the first non-degenerate conduction band at gamma, so there is nothing more to specify for that dataset.
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# Note that this does NOT correspond to the bottom of the conduction band.
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# Dataset 4 is the 4 valence bands at gamma and the first conduction at 1/4 0 0. Some valences are degenerate, which triggers additional computations.
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efmas_bands4 1 4
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5 5
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#######################################################################
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#Common input variables
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#Definition of the unit cell
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acell 3*10.26310667319252 #http://www.ioffe.ru/SVA/NSM/Semicond/Si/basic.html
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rprim 0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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#Definition of the atom types
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ntypat 1
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znucl 14
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#Definition of the atoms
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natom 2
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typat 1 1
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xred
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0.0 0.0 0.0
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0.25 0.25 0.25
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#Gives the number of band, explicitely (do not take the default)
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nband 11
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#Definition of the planewave basis set
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ecut 5.0
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pawecutdg 10.0 # PAW
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ecutsm 0.0
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#Definition of the SCF procedure
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nstep 100 # Maximal number of SCF cycles
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Si-LDA.paw"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% [shell]
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#%% post_commands =
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#%% [files]
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#%% files_to_test =
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#%% t81.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = J. Laflamme Janssen
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#%% keywords = DFPT, PAW
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#%% description =
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#%% Silicon.
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#%% Silicon effective mass tensor in PAW for multiple bands and k-points.
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#%% topics = EffectiveMass
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#%%<END TEST_INFO>
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