mirror of https://github.com/abinit/abinit.git
115 lines
2.9 KiB
Plaintext
115 lines
2.9 KiB
Plaintext
# Rhombohedral Bi treated as a semiconductor
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# 2x2x2 grid
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# Test different cartesian axes
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ndtset 6
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angdeg1 3*57.25d0
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angdeg2 3*57.25d0
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angdeg3 3*57.25d0
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rprim4 0.93264149385 0.25512726623 0.25512726623
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0.25512726623 0.93264149385 0.25512726623
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0.25512726623 0.25512726623 0.93264149385
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rprim5 0.93264149385 0.25512726623 0.25512726623
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0.25512726623 0.93264149385 0.25512726623
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0.25512726623 0.25512726623 0.93264149385
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rprim6 0.93264149385 0.25512726623 0.25512726623
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0.25512726623 0.93264149385 0.25512726623
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0.25512726623 0.25512726623 0.93264149385
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#DATASET 1 : SC run with 2 kpoints
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prtden1 1
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nqpt1 0
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kptopt1 1
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#DATASET 2 : ddk perturbation
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getwfk2 1
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getden2 1
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iscf2 -3
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nqpt2 1
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rfelfd2 2
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#DATASET 3 : phonon and electric field perturbations
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getddk3 2
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getwfk3 1
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nqpt3 1
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rfelfd3 3
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rfphon3 1
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tolwfr3 1.0d-12
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#DATASET 4 : SC run with 2 kpoints
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prtden4 1
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nqpt4 0
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kptopt4 1
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#DATASET 5 : ddk perturbation
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getwfk5 4
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getden5 4
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iscf5 -3
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nqpt5 1
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rfelfd5 2
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#DATASET 6 : phonon and electric field perturbations
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getddk6 5
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getwfk6 4
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nqpt6 1
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rfelfd6 3
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rfphon6 1
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tolwfr6 1.0d-12
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#Backwards compatibility
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asr 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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chneut 0 # The default value 1 is preferable, this is only to keep backward compatibility for the automatic tests
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#Common data
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acell 3*9.0d0
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ecut 2.0d0
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kptopt 3
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natom 2
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nband 5
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ngkpt 2 2 2
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nstep 20
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ntypat 1
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qpt 3*0.0d0
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tolwfr 1.0d-16
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typat 1 1
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xred 3*0.231d0
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3*-0.231d0
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znucl 83.d0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosHGH_pwteter/83bi.5.hgh"
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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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#%% t84.abo, tolnlines = 3, tolabs = 2.000e-07, tolrel = 1.100e-04, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = Unknown
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#%% keywords = NC, DFPT
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#%% description =
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#%% Bi A7 structure (2 atoms per unit cell), using the HGH pseudopotential, within LDA.
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#%% Fixed cell dimensions. Treated as a semi-conductor
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#%% Test the response to atomic displacements, and electric field, without spin-orbit.
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#%% Check the invariance with respect to cartesian coordinates.
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#%% Datasets 1-3 : GS, ddk, phonon+ elfd with the trigonal axis aligned with z
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#%% Datasets 4-6 : GS, ddk, phonon+ elfd with the trigonal axis aligned with (111)
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#%%
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#%% In v3.3 and previous, there was an error of sign in cart29.f, for the off-diagonal elements
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#%% of the dielectric tensor. The present dielectric tensor gives
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#%% (z dir) perp 5.998365 parallel 5.606745
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#%% (111 dir) diagonal 5.867825 off-diag -0.130540
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#%% This is coherent: perp=diagonal-off-diag, para=diagonal+2*off-diag
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#%%<END TEST_INFO>
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