mirror of https://github.com/abinit/abinit.git
86 lines
2.3 KiB
Plaintext
86 lines
2.3 KiB
Plaintext
# MgAl2 with CdI2 structure - to test metallic Q=0 0 0 phonons
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# verifies that 1st-order Fermi energy is functioning properly
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ndtset 3
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# Set 1 : initial self-consistency
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#irdwfk1 1
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kptopt1 1
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prtden1 1
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tolvrs1 1.0d-10
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# Set 2 : wavefunction convergence
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getden2 -1
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getwfk2 -1
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iscf2 -2
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kptopt2 1
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tolwfr2 1.0d-10
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# Set 3 : response-function phonon calculation
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getwfk3 -1
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kptopt3 2
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nqpt3 1
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qpt3 0 0 0
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rfatpol 2 2
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rfdir 0 0 1
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rfphon3 1
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tolvrs3 1.0d-8
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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 input data
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acell 5.581 5.581 13.180
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angdeg 90.0 90.0 120.0
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ecut 5.0
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natom 3
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nband 8
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ngkpt 6 6 4
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nshiftk 1
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nstep 50
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ntypat 2
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occopt 3
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shiftk 0.0 0.0 0.5
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tsmear 0.003
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typat 1 2 2
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xred 0.0 0.0 0.0
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1/3 2/3 0.3433
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2/3 1/3 -0.3433
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znucl 12 13
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/12mg.pspnc, PseudosTM_pwteter/13al.pspnc"
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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 = 1, tolabs = 4.000e-08, tolrel = 4.000e-04, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 10
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#%% [extra_info]
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#%% authors = D. R. Hamann
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#%% keywords = NC, DFPT
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#%% description =
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#%% Test of the the effect of the first-order Fermi energy on a Q=0
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#%% phonon calculation in metals.
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#%% The example is for a hypothetical intermetallic compound MgAl2,
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#%% in a structure which can be thought of as fcc Al with every third
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#%% (111) layer replaced by Mg. Technically, this is the hexagonal
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#%% CdI2 structure, space group #164, P-3 m 1. For this case, neglect
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#%% of this contribution yields approximately a 2% error in the largest
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#%% interatomic force constants. Its effect on many force constants
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#%% for this system cancels because of symmetry. This calculation
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#%% is not particularly well converged, especially with respect
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#%% to k sample. A well-converged version is in excellent agreement
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#%% with interatomic force constants calculated by numerical
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#%% differentiation of ground-state forces.
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#%%<END TEST_INFO>
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