mirror of https://github.com/abinit/abinit.git
134 lines
3.3 KiB
Plaintext
134 lines
3.3 KiB
Plaintext
#############################################################################
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#Test strain perturbation in paw. Al crystal, finite difference and response
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#function 2DTE wrt strain are compared.
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#############################################################################
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ndtset 8 jdtset 1 2 3 4 5 6 12 13
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#First dataset : self-consistent run with limited convergence
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prtwf1 1
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nline1 20
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tolwfr1 1.0d-18
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# Datasets 2-6 : finite-difference runs with strain component 1 (1def)
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# increment 0.0005
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getwfk2 1
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rprim2
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0.000000 0.500000 0.500000
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0.500000 0.000000 0.500000
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0.500000 0.500000 0.000000
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#deformation delta=-0.005
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getwfk3 1
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rprim3 -0.000250 0.500000 0.499750
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0.500000 -0.000250 0.499750
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0.499750 0.499750 0.000000
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# #deformation delta=0.005
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getwfk4 1
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rprim4 0.000250 0.500000 0.500250
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0.500000 0.000250 0.500250
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0.500250 0.500250 0.000000
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#deformation delta=-0.01
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getwfk5 1
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rprim5 -0.000500 0.500000 0.499500
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0.500000 -0.000500 0.499500
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0.499500 0.499500 0.000000
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#deformation delta=0.01
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getwfk6 1
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rprim6 0.000500 0.500000 0.500500
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0.500000 0.000500 0.500500
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0.500500 0.500500 0.000000
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#Dataset 12 : response function strain perturbation calculation
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rfstrs12 3
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rfphon12 1
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rfdir12 1 1 1
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nqpt12 1
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qpt12 0 0 0
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kptopt12 3
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getwfk12 1
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#Dataset 13 : response function strain perturbation calculation (usexcnhat==0)
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usexcnhat13 0
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rfstrs13 3
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rfphon13 1
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rfdir13 1 1 1
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nqpt13 1
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qpt13 0 0 0
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kptopt13 3
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getwfk13 1
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#######################################################################
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#Common input variables
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#Definition of the unit cell
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acell 3*5.6684462775E+00
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rprim
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0.000000 0.500000 0.500000
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0.500000 0.000000 0.500000
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0.500000 0.500000 0.000000
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#Definition of the atom types
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ntypat 1
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znucl 13
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#Definition of the atoms
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natom 1
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typat 1
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xred 0.0 0.0 0.0
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#Number of band
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nband 6
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#Definition of the planewave basis set
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ecut 15
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#Definition of the k-point grid
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ngkpt 2 2 2
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nshiftk 4
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shiftk 0.5 0.5 0.5
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0.5 0.0 0.0
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0.0 0.5 0.0
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0.0 0.0 0.5
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kptopt 1
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#Definition of the SCF procedure
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nstep 200
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tolvrs 1.0d-8
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usexcnhat 1
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occopt 3
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ecutsm 0.5
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boxcutmin 2.2
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tsmear 5d-3
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#PAW parameters
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pawecutdg 20
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prtwf 0 prteig 0 prtden 0
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prtvol 10
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pp_dirpath "$ABI_PSPDIR"
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pseudos "al_ps.abinit.paw"
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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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#%% t95.abo, tolnlines = 9, tolabs = 3.9e-04, tolrel = 5.0e-04, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 10
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#%% [extra_info]
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#%% authors = A. MARTIN
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#%% keywords = PAW, DFPT, ELASTIC
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#%% description =
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#%% Computation of elastic tensor and internal strain in DFPT+PAW
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#%% Ground state is computed.
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#%% Finite-difference runs with strain component 1 (1def) is computed
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#%% DFPT is computed
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#%% Comparaison with Finite Diferrences give excellent agreement ~1e-5%
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#%% DFPT is computed with usexcnhat==0 (Just for test)
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#%% topics = Elastic
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#%%<END TEST_INFO>
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