mirror of https://github.com/abinit/abinit.git
104 lines
2.1 KiB
Plaintext
104 lines
2.1 KiB
Plaintext
#######################################################################
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#Test strain perturbation in paw. AlAS crystal generation of database
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#######################################################################
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ndtset 3 jdtset 1 2 3
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#First dataset : self-consistent run with limited convergence
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prtwf1 1
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nline1 5
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tolwfr1 1.0d-20
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#Dataset 2 : ddk perturbation
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getwfk2 1
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iscf2 -3
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nline2 10
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kptopt2 3
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nqpt2 1
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qpt2 0 0 0
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rfelfd2 2
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rfdir2 1 1 1
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tolwfr2 1.0d-20
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prtwf2 1
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#Dataset 12 : response function strain perturbation calculation
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rfstrs3 3
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rfphon3 1
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rfelfd3 3
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nqpt3 1
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qpt3 0 0 0
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kptopt3 3
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getwfk3 1
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getddk3 2
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tolvrs3 1.0d-10
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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-6
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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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#%% test_chain = t07.abi,t08.abi
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#%% [files]
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#%% files_to_test =
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#%% t07.abo, tolnlines = 0, tolabs = 0, tolrel = 0, 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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#%% DFPT is computed
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#%% topics = DFPT, LatticeModel
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#%%<END TEST_INFO>
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