mirror of https://github.com/abinit/abinit.git
99 lines
3.2 KiB
Plaintext
99 lines
3.2 KiB
Plaintext
# Test for the calculation of effective mass tensor in MgO. See Nery2018.
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ndtset 3
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# Ground state calculation
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kptopt1 1
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# ngkpt1 8 8 8 # Used in Nery2018
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ngkpt1 4 4 4 # for testing purposes
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nshiftk1 1
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shiftk1 0. 0. 0.
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tolvrs1 1.0d-22
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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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nkpt1 0
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# WFK calc. at requested k-point
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iscf2 -2
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getden2 1
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# Response Function calculation : d/dk
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rfelfd3 2 # Activate the calculation of the d/dk perturbation (required for effective mass calc.)
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getden3 1
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getwfk3 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-22 # Must use tolwfr for non-self-consistent calculations.
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efmas3 1 # Triggers the calculation of effective mass tensors for the specified k-points.
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efmas_bands 5 9 # The range of bands for which the effective mass tensors will be computed, for each k-point.
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efmas_calc_dirs3 1
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efmas_n_dirs3 7
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efmas_ntheta3 100
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efmas_dirs3
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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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#######################################################################
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acell 3*8.03647176899458
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xred
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0.0000000000 0.0000000000 0.0000000000
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0.5000000000 0.5000000000 0.5000000000
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rprim
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0 0.5 0.5
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0.5 0 0.5
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0.5 0.5 0
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typat 1 2
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natom 2
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ntypat 2
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znucl 12 8
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# Disable symmetries.
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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 50 # ecut used in Nery2018.
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Mg-sp-gw.psp8, O.psp8"
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nstep 100
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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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#%% t55.abo, tolnlines = 2, tolabs = 1.1e-9, tolrel = 2.0e-4
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = X. Gonze
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#%% keywords = DFPT
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#%% description =
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#%% MgO
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#%% MgO effective mass tensor at \Gamma, published in Nery2018.
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#%% From present calculation, hole effective masses (ordered by increasing mass) are
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#%% m*(100)= -0.382, -2.171, -2.171 to be compared with Nery2018 Table I, -0.387, -2.164 (two-fold degenerate)
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#%% m*(111)= -0.331, -3.826, -3.826 to be compared with Nery2018 Table I, -0.335, -3.822 (two-fold degenerate)
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#%% m*(110)= -0.342, -2.171, -6.181
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#%% with angular average effective mass for Frohlich model is 1.923.
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#%% From present calculation, electron effective mass is
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#%% m*= 0.334 to be compared with Nery2018 Table I, -0.340.
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#%% Setting kpt to 8 8 8 and ecut to 50 allows one to reproduce the published values.
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#%% topics = EffectiveMass
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#%%<END TEST_INFO>
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