mirror of https://github.com/abinit/abinit.git
104 lines
2.5 KiB
Plaintext
104 lines
2.5 KiB
Plaintext
#################################################################
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# Automatic test for ABINIT: #
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# Prepare test for Optics #
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# BCC iron, ferromagnetic, GGA, PAW #
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#################################################################
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ndtset 6
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#First dataset : SCF run
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prtden1 1
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nband1 14
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kptopt1 1
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tolwfr1 1.0d-12
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#Second dataset : NSCF run with kptopt 1 (more bands)
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iscf2 -2
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getwfk2 1
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getden2 1
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kptopt2 1
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tolwfr2 1.0d-12
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#Third dataset : NSCF run with kptopt 2 (nonlinear optics not possible)
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iscf3 -2
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getwfk3 2
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getden3 1
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tolwfr3 1.0d-12
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# ddk response function
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iscf4 -3
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nstep4 1 nline4 0 prtwf4 3 # Speed up the calculation : the first-order response wavefunction is not computed, only the matrix elements
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nqpt4 1
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rfdir4 1 0 0
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rfelfd4 2
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getwfk4 3
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# ddk response function
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iscf5 -3
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nstep5 1 nline5 0 prtwf5 3 # Speed up the calculation : the first-order response wavefunction is not computed, only the matrix elements
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nqpt5 1
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rfdir5 0 1 0
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rfelfd5 2
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getwfk5 3
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# ddk response function
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iscf6 -3
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nstep6 1 nline6 0 prtwf6 3 # Speed up the calculation : the first-order response wavefunction is not computed, only the matrix elements
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nqpt6 1
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rfdir6 0 0 1
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rfelfd6 2
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getwfk6 3
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# Data common to datasets 3-6
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kptopt 2 # Need points in the half BZ (use time-reversal symmetry - nonlinear optics not possible)
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#########################
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# Common input parameters
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! Unit cell
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acell 3*5.42
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rprim -0.5 0.5 0.5
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0.5 -0.5 0.5
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0.5 0.5 -0.5
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ntypat 1 natom 1 typat 1
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znucl 26
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xred 0 0 0
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! K-points and occupations
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ngkpt 4 4 4
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nshiftk 1
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shiftk 1/2 1/2 1/2
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occopt 7
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tsmear 0.008
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nband 30
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nbdbuf 2
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spinat 0 0 5
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nsppol 2
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! Convergence parameters
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ecut 7. pawecutdg 12. pawxcdev 0
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tolvrs 1.d-9
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nstep 20
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pp_dirpath "$ABI_PSPDIR"
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pseudos "26fe.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 = t47.abi, t48.abi, t49.abi
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#%% [files]
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#%% files_to_test =
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#%% t47.abo, tolnlines = 0, tolabs = 0.0e+00, tolrel = 0.0e+00, fld_options = -easy;
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#%% [paral_info]
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#%% max_nprocs = 28
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#%% [extra_info]
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#%% authors = M. Torrent, X. Gonze
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#%% keywords = PAW
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#%% description =
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#%% PAW: prepare optic for magnetic metallic Iron
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#%% BCC iron, ferromagnetic, GGA, PAW.
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#%% topics = PAW
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#%%<END TEST_INFO>
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