mirror of https://github.com/abinit/abinit.git
105 lines
2.2 KiB
Plaintext
105 lines
2.2 KiB
Plaintext
# FCC Al
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# Perform the computation of 6 dynamical matrices, generated automatically.
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# Use minimal ecut and nkpt.
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ndtset 12
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udtset 6 2
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#Input that is common to most datasets, but not all
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getden 11
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getwfk 11
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kptopt 3
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nqpt 1
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qptopt 1 # Automatic generation of the q point
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ngqpt 2 2 2
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nshiftq 4
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shiftq 0.0 0.0 0.0
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0.0 0.5 0.5
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0.5 0.0 0.5
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0.5 0.5 0.0
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iqpt:? 1
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iqpt+? 1
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#Dataset 11 : SCF
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getden11 0
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getwfk11 0
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nqpt11 0
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prtden11 1
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iscf11 7
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#Dataset 12 : phonon at gamma
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getwfq12 0
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#Dataset 1? : q=0 0 0
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# qpt1? 3*0.0d0
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#Dataset 2? : RF at q=0 0 0
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# qpt2? 0.25d0 0.25d0 0.0d0
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#Dataset ?1 : non-SCF
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iscf?1 -2
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tolwfr?1 1.0d-22
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#Dataset ?2 : RF
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getwfq?2 -1
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rfphon?2 1
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tolvrs?2 1.0d-10
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#Common data
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ngkpt 2 2 2
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ecut 2.5
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acell 3*7.60
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natom 1
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#nband 4 is enough for the ground state properties (determination of the density,
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#but not for accurate RF properties). In particular, in order
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#to obtain a small breaking of the acoustic sum rule (on the order of 1 cm-1),
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#with tsmear=0.04, nband 6 is needed.
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nband 4
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nbdbuf 2
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ngfft 3*12 # test 26 this is to avoid any boxcut < 2, however, not mandatory
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nstep 30
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ntypat 1
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occopt 4
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tsmear 0.04 # to ensure good portability of the test
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rprim 0 .5 .5 .5 0 .5 .5 .5 0
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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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typat 1
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xred 0.0 0.0 0.0
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znucl 13.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "13al.981214.fhi"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t78.abi, t79.abi, t80.abi, t81.abi
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#%% [files]
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#%% files_to_test =
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#%% t78.abo, tolnlines = 0, tolabs = 0.0, tolrel = 0.0, 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 = Unknown
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#%% keywords = NC, DFPT
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#%% description =
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#%% Generate first-order responses for FCC Aluminum.
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#%% Very low cut-off, to keep CPU the lowest possible
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#%% Aim at a regular sampling of phonon wavevectors, needed to
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#%% interpolate the dynamical matrix over the whole Brillouin Zone.
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#%% Use the definition through ngqpt and nshiftq.
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#%% Otherwise, similar to Tv2#26
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#%%<END TEST_INFO>
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