mirror of https://github.com/abinit/abinit.git
144 lines
4.1 KiB
Plaintext
144 lines
4.1 KiB
Plaintext
# Test for the calculation of effective mass tensor in Ge.
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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 9
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# Ground state calculation
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kptopt1 1
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ngkpt1 4 4 4
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nshiftk1 1
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shiftk1 0. 0. 0.
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tolvrs1 1.0d-25
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nband1 6
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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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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 1 # ground state calc. too.
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kpt 0.00 0.00 0.00
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tolwfr 1.0d-25 # 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 5 5 # The bands for which the effective mass tensors will be computed.
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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 conduction band at gamma, so there is nothing more to specify for that dataset.
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# However, we choose to specify directions in reduced coordinates along which we want the scalar effective mass to be computed.
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efmas_calc_dirs3 2
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efmas_n_dirs3 1
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efmas_dirs3 0 1 1 # x direction
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# Dataset 4 is just the first conduction band at gamma, in 2D.
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efmas_dim4 2
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# Dataset 5 is the last valence band at gamma. This band is degenerate, which triggers additional computations.
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efmas_bands5 4 4
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# And we request the scalar effective mass along a direction in cartesian coordinates
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efmas_calc_dirs5 1
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efmas_n_dirs5 3
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efmas_dirs5 1 0 0 # x
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1 1 1
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1 1 0
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# Dataset 6 is the last valence band at gamma in 2D.
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efmas_bands6 4 4
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efmas_dim6 2
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# Dataset 7 is the last valence band at gamma in 1D.
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efmas_bands7 4 4
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efmas_dim7 1
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# Dataset 8 & 9 is the first conduction band at k-point 0.25 0.00 0.00 (reduced coordinates). We can calculate at that non-extremal point because the band is nondegenerate.
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kpt8 0.25 0.00 0.00
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iscf8 -2
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rfelfd8 0
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getwfk8 0
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efmas8 0
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kpt9 0.25 0.00 0.00
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getwfk9 8
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# And, why not, we request the scalar effective mass along a direction in spherical coordinates
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efmas_calc_dirs9 3
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efmas_n_dirs9 2
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efmas_dirs9 90 0 # x
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45 45
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#######################################################################
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#Common input variables
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#Definition of unit cell.
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acell 3*10.6919045990283
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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 32
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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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#Number of band
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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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ecutsm 0.1
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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 "32ge_lda.fhi"
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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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#%% t80.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
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#%% description =
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#%% Germanium.
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#%% Germanium effective mass tensor at \Gamma and 0.25 0.00 0.00.
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#%% topics = EffectiveMass
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#%%<END TEST_INFO>
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