mirror of https://github.com/abinit/abinit.git
57 lines
982 B
Plaintext
57 lines
982 B
Plaintext
# Test for ionmov = 24 velocity verlet MD
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# bcc Fe, low ecut, coars kpt grid
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chksymtnons 0
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natom 2
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ntypat 1
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znucl 26
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typat 2*1
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acell 3*5.42
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rprim 1.0 0.0 0.0
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0.0 1.0 0.0
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0.0 0.0 1.0
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xred 0.0 0.0 0.0
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0.5 0.55 0.52
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prtden 0
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iscf 7
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toldfe 1.0d-10
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nband 20
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ecut 20.0
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tsmear 0.01
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occopt 3
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ionmov 24
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dtion 10
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ntime 10
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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 0.0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "PseudosTM_pwteter/26fe.pspnc"
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#%%<BEGIN TEST_INFO>
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#%% [setup]
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#%% executable = abinit
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#%% test_chain = t12.abi
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#%% [files]
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#%% files_to_test =
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#%% t12.abo, tolnlines = 4, tolabs = 0.001, tolrel = 0.001, fld_options = -easy
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = S. PROKHORENKO
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#%% keywords = MD
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#%% description =
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#%% Simple test of velocity verlet integrator
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#%% topics = MolecularDynamics
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#%%<END TEST_INFO>
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