mirror of https://github.com/abinit/abinit.git
133 lines
4.7 KiB
Plaintext
133 lines
4.7 KiB
Plaintext
# Test isokinetic algorithm, with one atom fixed along the z direction
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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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natfixz 1
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iatfixz 1
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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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vel
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0.0 0.0 0.0
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-0.00391141244642 -0.000931731073264 0.0086173647007
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0.0026999345033 0.00516201099379 0.00304993902616
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0.00395105480223 -0.00303625401871 0.00620408460095
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0.00477801624847 0.00148577335896 -0.00471107271772
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-0.00324346844454 -0.00187982107765 -0.00161473261998
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-0.00260904572618 -0.00378840997736 0.00164325753994
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-0.000701185848123 -0.00177958150488 -0.00314654123104
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-0.000729689327851 0.00256076584322 0.000972220393125
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-0.00117823593233 -0.00147925178827 -0.000912853759738
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0.00499897272432 -0.000457506659326 0.000884030548412
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0.00408145791344 0.00705613684103 0.00376907196575
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0.0045410582656 0.00683982030198 0.00217460665566
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-0.00444564759055 -0.00152231787463 0.00355283177898
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0.00108817529222 -0.0015149239901 -0.00535596952076
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-0.00133366163821 -0.00264810777176 -0.00772058030804
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0.00330199131488 0.00120192344814 0.00323627961642
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0.00254150835029 0.00369760893952 -0.00157357764434
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0.00899997346339 -0.00463120311263 -0.00126951039589
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-0.00965893866758 -0.000949704849624 0.00416599477557
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0.00704233129578 -0.00719231614482 -0.00382042162265
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0.00453617215852 -0.00188539622017 0.000541556101341
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-0.000247180933278 0.000257665318923 0.000243827621049
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0.000655387754337 0.00397910355804 -0.00354593254516
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-0.0032737318114 -0.00416675658476 -0.000885418937669
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-0.00331808765889 0.00372264195583 -0.00789156465578
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-0.00550787322772 -0.00271336154531 0.00458203439707
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-0.000728023838904 -0.00347260400475 0.00145078935015
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-0.000869466765701 0.00176989159978 0.000892380646514
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-0.00373920382936 0.00123036631776 0.00209506853346
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-0.0058814162236 0.00330694240914 -0.00347201783417
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0.000690071545191 -0.00190327033267 -0.00198257245164
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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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#%% t22.abo, tolnlines = 3, tolabs = 1e-08, tolrel = 0.002
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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
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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 along one direction.
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#%% topics = Recursion
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#%%<END TEST_INFO>
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