mirror of https://github.com/abinit/abinit.git
83 lines
1.8 KiB
Plaintext
83 lines
1.8 KiB
Plaintext
# Test NOSE and LANGEVIN for 2 atoms of Ge in LDA
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# The initial temperature 1000K
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# will be set by random velocities
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# 10 MD steps with decreasing T to 500K
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# dtion = 200
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ndtset 3
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ionmov1 0
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ionmov2 8 !8 is nose
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getwfk2 1
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noseinert2 100001 !nose thermostat inertia
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!(Slightly different from default value)
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ionmov3 9 !9 is Langevin
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mdwall3 1.0 !forbidden border 1 bohr on each side of the cell
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!This option is useful for clusters, not for liquids (set to -10000 for no effect)
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friction3 0.0015 !friction coefficient
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delayperm3 200000 !try to commute every 200000 steps (no effect here)
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signperm3 1 !imc=1 favor alternation in permutation
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getwfk3 1
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# FOR ALL DATASETS
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acell 3*8.000 !cell size
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amu 72.59 !reduced masses, actual 69.723 14.0067
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diemac 1.0d0
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diemix 0.333d0
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dtion 200
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ecut 4
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ixc 7
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kptopt 0
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kpt 3*0.00
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natom 2
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nband 6
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nkpt 1
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nline 10
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occopt 3
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tsmear 0.002
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nstep 50
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nsym 1
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ntypat 1
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symrel 1 0 0
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0 1 0
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0 0 1
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tnons 3*0.0D0
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tolvrs 1.0d-5 !typical convergence criteria for dynamics simulatio
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typat 1 1
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wtk 1
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znucl 32
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ntime 10 !10 MD steps
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mdtemp 1000 500 !initial and final temp
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xcart 2.000d0 4.000d0 4.000d0
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6.590d0 4.000d0 4.000d0
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pp_dirpath "$ABI_PSPDIR"
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pseudos "32ge_lda.fhi"
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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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#%% t87.abo, tolnlines = 0, tolabs = 0.0e+00, tolrel = 0.0e+00, fld_options = -medium
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% keywords =
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#%% authors = J.Y. Raty
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#%% description =
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#%% Ge liquid. Test of Nose and Langevin dynamics. 2 atoms in a cell. Allows 10 time steps.
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#%%<END TEST_INFO>
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