mirror of https://github.com/abinit/abinit.git
100 lines
3.0 KiB
Plaintext
100 lines
3.0 KiB
Plaintext
# Test isokinetic algorithm, with one fixed atom
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# As this test case uses many atoms, the input variable prtatlist
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# is tested here to show only information about a few of them
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prtatlist 1 2 3 5 8 13 21 *0
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chkexit 0
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#Definition of acell changing
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acell 3*12.0
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#Primitive cell sc
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rprim 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0
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ntypat 1 # There is one type of atom
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znucl 5 # This is Boron
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#Definition of the atoms(four atoms)
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natom 32
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typat 32*1
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#Definition of the planewave basis set
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ecut 10.0
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#Definition of the SCF procedure
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nstep 50
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toldfe 1.0d-6
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diemac 5.0
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diemix 0.5
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dielng 0.5
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#Thomas-Fermi
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tfkinfunc 1
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#Definition of exchange correlation no
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ixc 0
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#Molecular dynamics
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ionmov 12
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dtion 10
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ntime 10
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natfix 1
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iatfix 1
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mdtemp 1000 1000 # Only the first temperature is used in the case of the isokinetic algorithm
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#Electronic population (Fermi-Dirac)
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occopt 0
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nband 1
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kptopt 0
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nkpt 1
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occ 160
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tphysel 0.025724516
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#Timing info
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timopt -1
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xred
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9.69352483749e-05 6.55898630619e-05 0.000155466413498
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0.249872799325 0.249979644747 -2.70123302937e-05
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0.249997580157 0.00016469181776 0.249943109339
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-5.40672421455e-05 0.24985907675 0.250108477402
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-2.49001644552e-06 2.63837035745e-06 0.499996171425
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0.250043261722 0.250035367689 0.500021115656
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0.250068437415 0.000100119686127 0.750034876245
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0.000128875434399 0.249799681306 0.75015920552
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3.15946698189e-05 0.50025727098 -2.31237471104e-05
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0.249958039835 0.749989032416 -8.18451285362e-05
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0.250020926629 0.499918421781 0.250265359974
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-1.26428678632e-05 0.749974890989 0.250015431109
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-0.000165465080738 0.499965698111 0.500030003753
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0.249896028137 0.750008961695 0.499988857749
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0.250041221267 0.500014831972 0.749951073503
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-9.95837926865e-05 0.749849160624 0.749855715251
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0.500019242015 -8.20537731051e-06 7.88066804409e-05
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0.750086307997 0.249805338836 5.27735054493e-05
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0.750047513282 8.55033755302e-05 0.250217415428
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0.500014728546 0.250088756472 0.250030093896
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0.500153932047 -0.000124121141434 0.500006467412
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0.749939009547 0.25001183497 0.500094740748
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0.749923089707 0.000213498330116 0.750001784612
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0.499990387648 0.250087046689 0.750001508184
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0.500071335441 0.499859288383 8.19714844227e-05
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0.750065190047 0.74996530782 -0.000123725545406
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0.749925601071 0.499997500053 0.250062730801
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0.500024506417 0.749823052979 0.250077276784
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0.499952220696 0.499961013168 0.499999989802
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0.75021397748 0.749946163112 0.500102528203
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0.750157079816 0.49989762789 0.750045461079
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0.500196432698 0.750059558135 0.750198977625
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pp_dirpath "$ABI_PSPDIR"
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pseudos "05b.soft_tm"
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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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#%% t21.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00
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#%% [paral_info]
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#%% max_nprocs = 1
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#%% [extra_info]
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#%% authors = JF. Danel, L. Kazandjian, X. Gonze
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#%% keywords =
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#%% description =
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#%% Test of molecular dynamics of B atoms, in the isokinetic
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#%% ensemble, based on the Thomas-Fermi functional (very fast, even with 32 atoms).
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#%% Fix the position of one atom.
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#%% topics = Recursion
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#%%<END TEST_INFO>
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