mirror of https://github.com/abinit/abinit.git
175 lines
4.3 KiB
Plaintext
175 lines
4.3 KiB
Plaintext
###############################################################################
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#Test strain perturbation in paw. AlAs crystal, finite difference and response
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#function 2DTE wrt strain are compared.
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##############################################################################
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ndtset 13 jdtset 1 2 3 4 5 6 22 23 24 25 26 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 (xx)
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# increment 0.00002
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getwfk2 1
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rprim2
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sqrt(0.75) 0.5 0
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-sqrt(0.75) 0.5 0
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0 0 1
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#deformation delta -0.0005
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getwfk3 1
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rprim3 0.865592391083 0.5 0.0
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-0.865592391083 0.5 0.0
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0.0 0.0 1.0
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#deformation delta 0.0005
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getwfk4 1
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rprim4 0.866458416486 0.5 0.0
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-0.866458416486 0.5 0.0
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0.0 0.0 1.0
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#deformation delta -0.001
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getwfk5 1
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rprim5
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0.865159378381 0.5 0.0
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-0.865159378381 0.5 0.0
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0.0 0.0 1.0
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#deformation delta 0.001
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getwfk6 1
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rprim6 0.866891429188 0.5 0.0
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-0.866891429188 0.5 0.0
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0.0 0.0 1.0
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#Datasets 2-6 : finite-difference runs with atom displacement (atm1 dir x)
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# increment 0.0002
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getwfk22 1
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xred22 1/3 2/3 0
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2/3 1/3 1/2
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1/3 2/3 3.7608588373E-01
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2/3 1/3 8.7608588373E-01
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#deformation delta=-0.0002
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getwfk23 1
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xred23 0.9994/3 2/3 0
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2/3 1/3 1/2
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1/3 2/3 3.7608588373E-01
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2/3 1/3 8.7608588373E-01
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#deformation delta= 0.0002
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getwfk24 1
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xred24 1.0006/3 2/3 0
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2/3 1/3 1/2
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1/3 2/3 3.7608588373E-01
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2/3 1/3 8.7608588373E-01
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#deformation delta=-0.0004
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getwfk25 1
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xred25 0.9988/3 2/3 0
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2/3 1/3 1/2
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1/3 2/3 3.7608588373E-01
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2/3 1/3 8.7608588373E-01
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#deformation delta= 0.0004
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getwfk26 1
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xred26 1.0012/3 2/3 0
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2/3 1/3 1/2
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1/3 2/3 3.7608588373E-01
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2/3 1/3 8.7608588373E-01
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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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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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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 7.5389648144E+00 7.5389648144E+00 1.2277795374E+01
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rprim sqrt(0.75) 0.5 0.0
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-sqrt(0.75) 0.5 0.0
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0.0 0.0 1.0
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#Definition of the atom types
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ntypat 2
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znucl 13 33
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#Definition of the atoms
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natom 4
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typat 1 1 2 2
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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 3.7608588373E-01
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2/3 1/3 8.7608588373E-01
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#Number of band
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nband 10
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#Definition of the planewave basis set
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ecut 6
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#Definition of the k-point grid
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kptopt 1
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ngkpt 2 2 2
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nshiftk 1
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shiftk 0.0 0.0 0.5
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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 7
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ecutsm 0.5
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tsmear 5d-3
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#PAW parameters
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pawecutdg 6
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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, as_ps.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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#%% t96.abo, tolnlines = 2, tolabs = 3.4000e-4, tolrel = 4.1000e-4, 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, INTERNAL_STRAIN, FAILS_IFMPI
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#%% description =
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#%% MG Note that this test fails with np=4, wrong results or SIGSEV (np=2 is ok).
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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 direction 1 is computed
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#%% Finite-difference runs with atom displacement 1 is computed
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#%% DFPT is computed
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#%% Comparaison with Finite Diferrences give excellent agreement
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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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