root / examples / Vasp / Serial / Test_Vasp_Serial.path @ 2
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&path |
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nat=23, ! Number of atoms |
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ngeomi=2,! Number of initial geometries |
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ngeomf=10, !Number of geometries along the path |
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OptReac=F, ! Do you want to optimize the reactants ? |
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OptProd=F, ! Don't optimize the products |
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EProd= -139.258087, ! As we don't optimize products, we can give their energy |
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EReac= -139.578314,! Energy of the reactant, because it is not calculated |
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PathOnly=F, ! do NOT stop after generating the first path |
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Fcart=T, ! Some atoms described in cartesian coordinates. See CartList. |
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AtTypes="Pt" "C" "O" ,! Type of the atoms |
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coord='mixed', ! ! we use mixed coordinates |
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maxcyc=30,! Launch 30 iterations |
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IReparam=1,! re-distribution of points along the path every 1 iteration |
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SMax=0.1, ! Max displacement will be 0.1 a.u. |
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ISpline=5, ! Start using spline interpolation at iteration |
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prog='VaSP',! we use the VASP program to get energy and gradients |
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RunMode='Serial', ! we compute E and Forces sequentially |
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progexe='./RunVasp' ! we use the scrip RunVasp to actually launch VASP |
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/ |
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&CartList List=1 -20 / |
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Pt(111) 5c met. 6 c vides + (2x2) + CO+O |
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1.00000000000000 |
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5.6241399999999997 0.0000000000000000 0.0000000000000000 |
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-2.8120699999999998 4.8706481144402121 0.0000000000000000 |
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0.0000000000000000 0.0000000000000000 22.9993025279694656 |
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20 1 2 |
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Selective dynamics |
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Direct |
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0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F |
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0.5000000000000000 0.0000000000000000 0.0000000000000000 F F F |
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0.0000000000000000 0.5000000000000000 0.0000000000000000 F F F |
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0.5000000000000000 0.5000000000000000 0.0000000000000000 F F F |
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0.1666666666666643 0.3333333333333357 0.1000000000000014 F F F |
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0.6666666666666643 0.3333333333333357 0.1000000000000014 F F F |
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0.1666666666666643 0.8333333333333357 0.1000000000000014 F F F |
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0.6666666666666643 0.8333333333333357 0.1000000000000014 F F F |
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0.3312494678895713 0.1656247339447821 0.2000650221512907 T T T |
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0.8343752660552178 0.1656247339447821 0.2000650221512907 T T T |
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0.8343752660552178 0.6687505321104290 0.2000650221512907 T T T |
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0.3333333333333357 0.6666666666666643 0.1989322786478102 T T T |
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0.0000000000000000 0.0000000000000000 0.3049797611957177 T T T |
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0.5012215770853086 0.0024431541706242 0.2988640527255405 T T T |
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0.9975568458293755 0.4987784229146913 0.2988640527255405 T T T |
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0.5012215770853086 0.4987784229146913 0.2988640527255405 T T T |
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0.1636261803593769 0.3272523607187537 0.4016023552577619 T T T |
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0.6666666666666643 0.3333333333333357 0.4039432223561479 T T T |
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0.1636261803593769 0.8363738196406233 0.4016023552577619 T T T |
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0.6727476392812467 0.8363738196406233 0.4016023552577619 T T T |
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0.6666666666666643 0.3333333333333357 0.4851233567089529 T T T |
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0.6666666666666643 0.3333333333333357 0.5353693274205206 T T T |
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0.3333333333333286 0.6666666666666714 0.4552485250372680 T T T |
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Pt(111) 5c met. 6 c vides + (2x2) + CO+O |
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1.00000000000000 |
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5.6241399999999997 0.0000000000000000 0.0000000000000000 |
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-2.8120699999999998 4.8706481144402121 0.0000000000000000 |
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0.0000000000000000 0.0000000000000000 22.9993025279694656 |
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20 1 2 |
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Selective dynamics |
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Direct |
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0.0000000000000000 0.0000000000000000 0.0000000000000000 F F F |
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0.5000000000000000 0.0000000000000000 0.0000000000000000 F F F |
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0.0000000000000000 0.5000000000000000 0.0000000000000000 F F F |
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0.5000000000000000 0.5000000000000000 0.0000000000000000 F F F |
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0.1666666666666643 0.3333333333333357 0.1000000000000014 F F F |
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0.6666666666666643 0.3333333333333357 0.1000000000000014 F F F |
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0.1666666666666643 0.8333333333333357 0.1000000000000014 F F F |
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0.6666666666666643 0.8333333333333357 0.1000000000000014 F F F |
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0.3333353975168575 0.1666438715374017 0.1986002597140218 T T T |
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0.8333403210548475 0.1666509691792946 0.1985951454848725 T T T |
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0.8333409037841187 0.6666472796414442 0.1985964980703305 T T T |
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0.3333238335130192 0.6666392268365445 0.1985886239182766 T T T |
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0.9999617034511911 0.9998888282191930 0.2974795871350692 T T T |
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0.4999473247002513 0.9998693862713626 0.2974682028687743 T T T |
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0.9999863206811004 0.4999301882185511 0.2974642227650535 T T T |
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0.4999658150793101 0.4999168754294835 0.2974680428614041 T T T |
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0.1665405010219072 0.3330823961827170 0.3974964450182662 T T T |
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0.6665975225309845 0.3330642960797304 0.3975177029878819 T T T |
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0.1665996677662783 0.8330538544691352 0.3975167863229472 T T T |
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0.6665572450291234 0.8331019445865336 0.3974969275775631 T T T |
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0.5929747344527317 0.4140358994090573 0.5812350180389987 T T T |
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0.6943114107032239 0.2794239342435746 0.5915072062646071 T T T |
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0.4917024505660316 0.5487034897377517 0.5709635073040794 T T T |