# As this test case uses many atoms, the input variable prtatlist # is tested here to show only information about a few of them prtatlist 1 2 3 5 8 13 21 *0 chkexit 0 #Definition of acell changing acell 3*12.0 #Primitive cell sc rprim 1.0 0.0 0.0 0.0 1.0 0.0 0.0 0.0 1.0 ntypat 1 # There is one type of atom znucl 5 # This is Boron #Definition of the atoms(four atoms) natom 32 typat 32*1 #Definition of the planewave basis set ecut 10.0 #Definition of the SCF procedure nstep 50 toldfe 1.0d-6 diemac 5.0 diemix 0.5 dielng 0.5 #Thomas-Fermi tfkinfunc 1 #Definition of exchange correlation no ixc 0 #Molecular dynamics ionmov 12 dtion 10 ntime 10 #Electronic population (Fermi-Dirac) occopt 0 nband 1 kptopt 0 nkpt 1 occ 160 tphysel 0.025724516 #Timing info timopt -1 xred 9.69352483749e-05 6.55898630619e-05 0.000155466413498 0.249872799325 0.249979644747 -2.70123302937e-05 0.249997580157 0.00016469181776 0.249943109339 -5.40672421455e-05 0.24985907675 0.250108477402 -2.49001644552e-06 2.63837035745e-06 0.499996171425 0.250043261722 0.250035367689 0.500021115656 0.250068437415 0.000100119686127 0.750034876245 0.000128875434399 0.249799681306 0.75015920552 3.15946698189e-05 0.50025727098 -2.31237471104e-05 0.249958039835 0.749989032416 -8.18451285362e-05 0.250020926629 0.499918421781 0.250265359974 -1.26428678632e-05 0.749974890989 0.250015431109 -0.000165465080738 0.499965698111 0.500030003753 0.249896028137 0.750008961695 0.499988857749 0.250041221267 0.500014831972 0.749951073503 -9.95837926865e-05 0.749849160624 0.749855715251 0.500019242015 -8.20537731051e-06 7.88066804409e-05 0.750086307997 0.249805338836 5.27735054493e-05 0.750047513282 8.55033755302e-05 0.250217415428 0.500014728546 0.250088756472 0.250030093896 0.500153932047 -0.000124121141434 0.500006467412 0.749939009547 0.25001183497 0.500094740748 0.749923089707 0.000213498330116 0.750001784612 0.499990387648 0.250087046689 0.750001508184 0.500071335441 0.499859288383 8.19714844227e-05 0.750065190047 0.74996530782 -0.000123725545406 0.749925601071 0.499997500053 0.250062730801 0.500024506417 0.749823052979 0.250077276784 0.499952220696 0.499961013168 0.499999989802 0.75021397748 0.749946163112 0.500102528203 0.750157079816 0.49989762789 0.750045461079 0.500196432698 0.750059558135 0.750198977625 vel -0.00252983572132 0.00368186764457 -0.000172572006658 -0.00391141244642 -0.000931731073264 0.0086173647007 0.0026999345033 0.00516201099379 0.00304993902616 0.00395105480223 -0.00303625401871 0.00620408460095 0.00477801624847 0.00148577335896 -0.00471107271772 -0.00324346844454 -0.00187982107765 -0.00161473261998 -0.00260904572618 -0.00378840997736 0.00164325753994 -0.000701185848123 -0.00177958150488 -0.00314654123104 -0.000729689327851 0.00256076584322 0.000972220393125 -0.00117823593233 -0.00147925178827 -0.000912853759738 0.00499897272432 -0.000457506659326 0.000884030548412 0.00408145791344 0.00705613684103 0.00376907196575 0.0045410582656 0.00683982030198 0.00217460665566 -0.00444564759055 -0.00152231787463 0.00355283177898 0.00108817529222 -0.0015149239901 -0.00535596952076 -0.00133366163821 -0.00264810777176 -0.00772058030804 0.00330199131488 0.00120192344814 0.00323627961642 0.00254150835029 0.00369760893952 -0.00157357764434 0.00899997346339 -0.00463120311263 -0.00126951039589 -0.00965893866758 -0.000949704849624 0.00416599477557 0.00704233129578 -0.00719231614482 -0.00382042162265 0.00453617215852 -0.00188539622017 0.000541556101341 -0.000247180933278 0.000257665318923 0.000243827621049 0.000655387754337 0.00397910355804 -0.00354593254516 -0.0032737318114 -0.00416675658476 -0.000885418937669 -0.00331808765889 0.00372264195583 -0.00789156465578 -0.00550787322772 -0.00271336154531 0.00458203439707 -0.000728023838904 -0.00347260400475 0.00145078935015 -0.000869466765701 0.00176989159978 0.000892380646514 -0.00373920382936 0.00123036631776 0.00209506853346 -0.0058814162236 0.00330694240914 -0.00347201783417 0.000690071545191 -0.00190327033267 -0.00198257245164 pp_dirpath "$ABI_PSPDIR" pseudos "05b.soft_tm" #%% #%% [setup] #%% executable = abinit #%% [files] #%% files_to_test = #%% t97.abo, tolnlines = 0, tolabs = 0.000e+00, tolrel = 0.000e+00 #%% [paral_info] #%% max_nprocs = 1 #%% [extra_info] #%% authors = JF. Danel, L. Kazandjian #%% keywords = #%% description = #%% Test of molecular dynamics of B atoms, in the isokinetic #%% ensemble, based on the Thomas-Fermi functional (very fast, even with 32 atoms). #%% topics = Recursion #%%