<div dir="ltr">Dear QE users,<br><br>The geometry of methane molecule on the top of Iridium slab is relaxed.<br>In that relaxed geometry, methane molecule is sitting 4.32 angstroms on the top of Iridium atom, which is exactly same as Henkelman results (prl, 86,664-667,2001).<br>The total energy of relaxed geometry is -5861698.6 kJ/mol. (val1)<br>I took that relaxed geometry coordinates and then I applied dispersion interactions of that configuration only. (input file is attached, Dispersion interactions with non-local functional)<br>The total energy with dispersion interactions is -5893444.5 kJ/mol. (val2)<br>The difference of val2 and val1 is -31745.9 kJ/mol.<br>Moreover, I used grimme-d2 dispersion interactions (commenting out input_dft='vdw-df') , then total energy is -5876733.8 kJ/mol. (val3)<br>The difference of val3 and val1 is -15035.2 kJ/mol.<br><br>I want to reproduce the results of Henkelman. In these results the total energy difference between with dispersion and without dispersion is roughly 10 kJ/mol.<br><br>I am unable to find out where the mistake is. are input parameters correct in the input file (input file is attached).<br>Thanks in advance for any suggestions and help.<br><br>&control<br> calculation='scf',<br> prefix='ir_ch',<br> nstep=5000,<br> etot_conv_thr=1.0D-5,<br> forc_conv_thr=1.0D-4,<br> pseudo_dir = '/home/venkat/ORR1/PPS1'<br> /<br>&system<br> ibrav=0,<br> nat=77,<br> ntyp=3,<br> ecutwfc = 35.D0,<br> ecutrho=350.D0,<br> nosym=.true.,<br> occupations='smearing',<br> smearing='m-p',<br> degauss=0.07D0,<br> input_dft='vdw-df'<br>! vdw_corr='grimme-d2',<br>! london_s6=1.07<br>/<br>&electrons<br> electron_maxstep=2000,<br> diagonalization='david',<br> mixing_beta = 0.7D0,<br> conv_thr = 1.0D-8,<br> scf_must_converge=.true.<br> mixing_mode = 'local-TF' ,<br> startingpot = 'atomic' ,<br> startingwfc = 'atomic' ,<br>/<br>ATOMIC_SPECIES<br>C 12.0107 C.pw91-n-rrkjus_psl.0.1.UPF<br>H 1.00794 H.pw91-rrkjus_psl.0.1.UPF<br>Ir 192.217 Ir.pw91-n-rrkjus_psl.0.2.3.UPF<br><br>CELL_PARAMETERS angstrom<br> 8.1437488 0.00000000 0.00000000<br> 0.0000000 9.40359112 0.00000000<br> 0.0000000 0.00000000 23.29868610<br><br>ATOMIC_POSITIONS angstrom<br>C 2.503115327 3.097048163 11.006076080<br>H 2.559820746 3.082197974 12.098882130<br>H 3.514431623 3.102156372 10.587895658<br>H 1.968544691 2.208651619 10.655809495<br>H 1.969648626 3.995188986 10.679852435<br>Ir 6.786984985 5.377327249 6.690210403<br>Ir 5.429761742 7.728578222 6.689802926<br>Ir 5.429746349 4.650752045 4.467294416<br>Ir 6.787041667 7.001529230 4.467393130<br>Ir 5.429722714 6.240972848 2.221357938<br>Ir 6.787038463 8.591738181 2.221368427<br>Ir 4.072711710 5.377961700 6.689813188<br>Ir 2.715081868 7.728500982 6.690023074<br>Ir 2.715156078 4.650646584 4.467806211<br>Ir 4.072348477 7.001642794 4.467556443<br>Ir 2.715176306 6.240724087 2.221365994<br>Ir 4.072433521 8.591776168 2.221423434<br>Ir 1.357573198 5.378108129 6.689576660<br>Ir 0.000492878 7.728616956 6.689942506<br>Ir 0.000525907 4.650701814 4.467367485<br>Ir 1.357873390 7.001703168 4.467414495<br>Ir 0.000608784 6.240914105 2.221325333<br>Ir 1.357921734 8.591831421 2.221404032<br>Ir 6.786998124 0.675884041 6.690188874<br>Ir 5.429896882 3.027018594 6.689570921<br>Ir 5.429772024 -0.051058629 4.467515860<br>Ir 6.787070082 2.299704238 4.467484822<br>Ir 5.429712380 1.539122018 2.221560696<br>Ir 6.787043197 3.889907517 2.221290932<br>Ir 4.072528886 0.675690271 6.689950314<br>Ir 2.715144414 3.026427071 6.690591842<br>Ir 2.715184457 -0.051003432 4.467559212<br>Ir 4.072256200 2.299934774 4.467754385<br>Ir 2.715207159 1.539060724 2.221195718<br>Ir 4.072485784 3.889991322 2.221325430<br>Ir 1.357730275 0.675696976 6.689663193<br>Ir 0.000402805 3.026907165 6.689722063<br>Ir 0.000465563 -0.051073916 4.467501695<br>Ir 1.358021383 2.299936261 4.467561579<br>Ir 0.000648125 1.539099393 2.221473282<br>Ir 1.357895673 3.890022499 2.221300840<br>Ir 6.787097597 5.514587239 -0.053952363<br>Ir 5.429839890 7.865526352 -0.054013090<br>Ir 5.429858365 4.753810264 -2.300201608<br>Ir 6.787129254 7.104615003 -2.300285157<br>Ir 5.429861628 6.377672836 -4.522696367<br>Ir 6.787164952 8.728667505 -4.522668683<br>Ir 4.072555282 5.514603378 -0.054059495<br>Ir 2.715247652 7.865432797 -0.054052327<br>Ir 2.715268974 4.753802500 -2.300196550<br>Ir 4.072605680 7.104724090 -2.300233141<br>Ir 2.715285443 6.377796366 -4.522582334<br>Ir 4.072611873 8.728652635 -4.522585040<br>Ir 1.357905576 5.514612078 -0.054088067<br>Ir 0.000614738 7.865518063 -0.054021354<br>Ir 0.000674468 4.753790149 -2.300199617<br>Ir 1.357948399 7.104749029 -2.300179393<br>Ir 0.000728657 6.377731702 -4.522632394<br>Ir 1.357977623 8.728636821 -4.522521749<br>Ir 6.787108599 0.812829365 -0.053922294<br>Ir 5.429809095 3.163686103 -0.054046362<br>Ir 5.429904914 0.052053316 -2.300169041<br>Ir 6.787129723 2.402910250 -2.300245521<br>Ir 5.429851128 1.675953619 -4.522630149<br>Ir 6.787162294 4.026862240 -4.522704329<br>Ir 4.072535289 0.812764973 -0.054035020<br>Ir 2.715242101 3.163709989 -0.054027559<br>Ir 2.715286429 0.051968519 -2.300226402<br>Ir 4.072562838 2.402884356 -2.300163576<br>Ir 2.715283877 1.675941416 -4.522610797<br>Ir 4.072578475 4.026812582 -4.522580048<br>Ir 1.357957951 0.812783022 -0.054064552<br>Ir 0.000656686 3.163662587 -0.054050148<br>Ir 0.000629358 0.052042760 -2.300145024<br>Ir 1.357985927 2.402907066 -2.300151863<br>Ir 0.000726255 1.675939186 -4.522594246<br>Ir 1.358007815 4.026800160 -4.522546893<br><br>K_POINTS gamma<br> <br><div class="gmail_signature">venkataramana<br></div><div class="gmail_signature">PhD student<br></div><div class="gmail_signature">IIT Bombay<br></div><div class="gmail_signature"><br></div>
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