mirror of https://github.com/abinit/abinit.git
115 lines
4.2 KiB
Plaintext
115 lines
4.2 KiB
Plaintext
#AlP in hypothetical wurzite (hexagonal) structure
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#Response function calculation for:
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# * rigid-atom elastic tensor
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# * rigid-atom piezoelectric tensor
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# * interatomic force constants at gamma
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# * Born effective charges
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ndtset 3
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# Set 1 : Initial self-consistent run
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kptopt1 1
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tolvrs1 1.0d-18 #need excellent convergence of GS quantities for RF runs
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# Set 2 : Calculate the ddk wf's - needed for piezoelectric tensor and
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# Born effective charges in dataset 3
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getwfk2 -1
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iscf2 -3 #this option is needed for ddk
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kptopt2 2 #use time-reversal symmetry only for k points
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nqpt2 1 #one wave vector will be specified
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qpt2 0 0 0 #need to specify gamma point
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rfelfd2 2 #set for ddk wf's only
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tolwfr2 1.0d-20 #only wf convergence can be monitored here
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# Set 3 : response-function calculations for all needed perturbations
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getddk3 -1
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getwfk3 -2
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kptopt3 2 #use time-reversal symmetry only for k points
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nqpt3 1
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qpt3 0 0 0
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rfphon3 1 #do atomic displacement perturbation
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rfstrs3 3 #do strain perturbation
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tolvrs3 1.0d-10 #need reasonable convergence of 1st-order quantities
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#Common input data
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# acell COPY RELAXED RESULT FROM PREVIOUS CALCULATION
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# Here is a default value, for automatic testing : suppress it and fill with values from the previous run
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acell 7.2488954246E+00 7.2488954246E+00 1.1879499870E+01 Bohr
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rprim sqrt(0.75) 0.5 0.0 #Better to specify hexagonal primitive vectors
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-sqrt(0.75) 0.5 0.0 #with high accuracy to be
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0.0 0.0 1.0 #sure that the symmetry is recognized
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#and preserved in the optimization process
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#Definition of the atom types and atoms
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ntypat 2
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znucl 13 15
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natom 4
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typat 1 1 2 2
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# xred COPY RELAXED RESULT FROM PREVIOUS CALCULATION
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# Here is a set of default values, for automatic testing : suppress it and fill with values from the previous run
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xred 1/3 2/3 0
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2/3 1/3 1/2
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1/3 2/3 3.7517446813E-01
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2/3 1/3 8.7517446813E-01
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#Gives the number of bands, explicitely (do not take the default)
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nband 8 # For an insulator (if described correctly as an
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# insulator by DFT), conduction bands should not
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# be included in response-function calculations
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#Definition of the plane wave basis set
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ecut 6.0 # Maximum kinetic energy cutoff (Hartree)
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ecutsm 0.5 # Smoothing energy needed for lattice paramete
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# optimization. This will be retained for
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# consistency throughout.
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#Definition of the k-point grid
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kptopt 1 # Use symmetry and treat only inequivalent points
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ngkpt 4 4 4 # 4x4x4 Monkhorst-Pack grid
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nshiftk 1 # Use one copy of grid only (default)
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shiftk 0.0 0.0 0.5 # This choice of origin for the k point grid
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# preserves the hexagonal symmetry of the grid,
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# which would be broken by the default choice.
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#Definition of the self-consistency procedure
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diemac 9.0 # Model dielectric preconditioner
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nstep 40 # Maxiumum number of SCF iterations
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# enforce calculation of forces at each SCF step
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optforces 1
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pp_dirpath "$ABI_PSPDIR"
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pseudos "Psdj_nc_sr_04_pw_std_psp8/Al.psp8, Psdj_nc_sr_04_pw_std_psp8/P.psp8"
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##############################################################
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# This section is used only for regression testing of ABINIT #
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##############################################################
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = telast_2.abi, telast_3.abi
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#%% [files]
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#%% files_to_test =
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#%% telast_2.abo, tolnlines= 3, tolabs= 1.1e-3 , tolrel= 7.0e-4 , fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 2
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#%% [extra_info]
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#%% authors = D. Hamann
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#%% keywords = NC, DFPT
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#%% description =
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#%% AlP in hypothetical wurzite (hexagonal) structure
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#%% Response function calculation for:
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#%% * rigid-atom elastic tensor
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#%% * rigid-atom piezoelectric tensor
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#%% * interatomic force constants at gamma
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#%% * Born effective charges
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#%%<END TEST_INFO>
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