<div dir="ltr">Hello David,<div><br></div><div>Thank you for your suggestions. I will try. Here is my complete INPUT with coordinates.</div><div><br></div><div>Thank you.</div><div><br></div><div>Bharat </div><div><br></div>
<div>*********************************************************</div><div><div>&FORCE_EVAL</div><div> METHOD Quickstep</div><div> &DFT</div><div> CHARGE 0</div><div> UKS T</div><div> &QS</div><div> METHOD AM1</div>
<div> &SE</div><div> &END SE</div><div> &END QS</div><div> &SCF</div><div> SCF_GUESS ATOMIC</div><div> &END SCF</div><div> &END DFT</div><div> &SUBSYS</div><div> &CELL</div>
<div> ABC 12.42 12.42 12.42</div><div> PERIODIC XYZ</div><div> &END CELL</div><div> &COORD</div><div> O 3.8230943318 -4.5198948649 5.2582488668</div><div> H 4.4117593821 -5.4463322402 6.0596860669</div>
<div> H 3.4089112739 -4.3176289104 6.4149806247</div><div> O -3.5612056858 1.8633025312 4.1469785659</div><div> H -3.3823543540 0.6906309631 4.4224847660</div>
<div> H -3.4885955188 2.0946812564 5.3996183543</div><div> O 4.7086948517 3.0093829507 5.5464511841</div><div> H 3.4262158642 3.4253180971 5.4782028172</div>
<div> H 4.4579128961 2.5841332560 4.0875459268</div><div> O -2.7045923244 -0.2102004489 -3.5420257152</div><div> H -1.9939093671 0.4901891677 -2.6434576509</div>
<div> H -1.6770767416 -0.8062198960 -3.8915363498</div><div> O -3.6216543968 4.7004584483 5.7565880477</div><div> H -4.8833823363 4.8251865842 5.8114967791</div>
<div> H -3.9447391516 4.6873989245 4.4858624201</div><div> O 5.3421447081 -0.1217505313 2.3239281663</div><div> H 6.3886685734 -0.5183444773 2.8431670261</div>
<div> H 6.2956040964 0.7869438015 1.9798473892</div><div> O 4.1596195298 -5.7536764673 -0.2321266367</div><div> H 3.0364542503 -5.4113326871 0.3505072545</div>
<div> H 3.8249932555 -4.7905788631 -1.1998930336</div><div> O -2.7677897367 -3.4362924990 -1.2237401267</div><div> H -3.0571228916 -2.2194319904 -1.8147172497</div>
<div> H -2.0936433688 -2.4089247165 -0.6039159980</div><div> O 5.7326722939 -3.1420476877 3.1441398518</div><div> H 4.4891144628 -3.1901078429 3.5256475925</div>
<div> H 5.0077941888 -3.0691162469 2.0818914121</div><div> O 1.8655927568 4.0018105285 5.6091613765</div><div> H 1.6481294638 2.7815183286 5.7207957003</div>
<div> H 1.9231894440 3.9394825623 6.8720670966</div><div> O 4.1375052157 -4.1169889939 -3.0371524865</div><div> H 2.9170329830 -3.7327190948 -3.6019884434</div>
<div> H 4.4913764104 -2.7576576960 -2.6754176093</div><div> O 1.9871654379 -1.7808562073 1.0132132857</div><div> H 1.4956276767 -2.4016243012 1.9335445590</div>
<div> H 1.7274141884 -2.0552735562 -0.0686962102</div><div> O 0.6513325188 -5.7978739003 -4.7563067307</div><div> H 1.7949082911 -6.2902958474 -4.8694750267</div>
<div> H 0.4252927215 -5.7724103191 -6.1363048623</div><div> O 4.9831165787 3.9049035266 -3.4623226377</div><div> H 4.5251075625 2.7865839706 -3.1950850168</div>
<div> H 5.2621534715 3.8351355152 -2.2067690949</div><div> O 2.8343986251 -1.7265674941 5.0957018393</div><div> H 3.8901917364 -2.1104141142 5.6756518968</div>
<div> H 3.2521343809 -0.6334705960 4.6349747217</div><div> O -0.1479206385 1.9981716633 5.9116582713</div><div> H 0.1422339976 0.8030977940 6.1578598984</div>
<div> H -0.0864235441 1.7386060492 4.6196599471</div><div> O 1.2272551990 -3.0117695026 3.4523637307</div><div> H 2.0783696915 -2.5961838818 4.3674958664</div>
<div> H 1.0660132084 -4.0130496587 4.2664825333</div><div> O -2.5397248533 2.8806483799 2.0741109075</div><div> H -1.5098655941 2.2599706114 2.2589599419</div>
<div> H -2.6209631153 2.6946708819 3.2721332728</div><div> O 0.6738899383 -0.6128060815 -5.6128026799</div><div> H 1.7202403738 -0.8676291902 -6.3604735082</div>
<div> H 1.4302320591 -0.5183677872 -4.5721651977</div><div> O -1.2753495181 -0.8673605398 0.1044321785</div><div> H -1.2223619399 0.3974601211 -0.0527350062</div>
<div> H -1.0144907302 -0.7791400986 1.3121236061</div><div> O -3.9571563578 3.1480835597 -3.0975427170</div><div> H -4.2080297976 4.4192573404 -3.1385984521</div>
<div> H -2.8570588583 3.7128862665 -3.1985251337</div><div> O 5.1859100090 4.4800678666 2.1984827712</div><div> H 4.4013978525 3.6881982415 1.3959385690</div>
<div> H 4.1130998223 5.1534828329 2.6583198701</div><div> O 4.1854609441 1.2393397940 -3.0854099930</div><div> H 4.8184865712 0.8510213936 -4.2248788205</div>
<div> H 4.4096483092 0.0421519641 -2.6105001389</div><div> O -4.9447204667 5.9384731949 -2.7966460519</div><div> H -5.4472177991 6.5314233234 -1.7816421359</div>
<div> H -6.0926128191 6.4385014826 -3.1472691900</div><div> O 5.0297403238 -2.3455559345 0.5702079817</div><div> H 5.3511690005 -1.2931260170 1.3181707304</div>
<div> H 3.5422535190 -2.0532842005 0.7433884076</div><div> O 1.8945371353 1.0957984297 1.7508553995</div><div> H 3.0381214506 1.4329047552 1.3208879374</div>
<div> H 2.1961106991 -0.1311690464 1.1933286407</div><div> O -5.5733698128 -5.0902387913 -0.3758861288</div><div> H -6.7041675030 -5.3442819612 -0.0740418294</div>
<div> H -5.9938383703 -3.9336998317 -0.5704589087</div><div> O -4.7278846581 4.7949699714 2.7855690867</div><div> H -6.0114205857 4.7509272423 2.5392932894</div>
<div> H -4.7167766151 3.5028746336 2.2913331297</div><div> O 5.3279775793 0.6992201889 -5.5706417256</div><div> H 6.4511479381 1.1765754344 -5.4352792743</div>
<div> H 5.4008580313 1.6004173063 -6.3629147992</div><div> O 0.8727740244 -1.7432658898 -1.2923943573</div><div> H 0.3010790073 -2.8472258063 -1.6988076221</div>
<div> H -0.2312850960 -1.6202825726 -0.9366604220</div><div> O 3.7609385121 2.5391347684 0.3450413833</div><div> H 4.9680346520 2.8111829643 -0.4882643248</div>
<div> H 3.1897630072 3.3926450321 -0.5119973793</div><div> O -1.0649776727 -1.2464857344 2.9638278887</div><div> H -0.2662866134 -2.2400625291 3.0959394170</div>
<div> H -2.0135723256 -1.8278612038 3.1254280051</div><div> O 2.1170545031 -5.5419702172 1.2919514207</div><div> H 1.0652550305 -6.0955245369 1.1380415200</div>
<div> H 2.6502653892 -6.0715573210 2.2797572146</div><div> O -0.6513987669 -3.5783155169 -2.9718593782</div><div> H -1.7277174488 -4.0936767941 -2.3447919780</div>
<div> H -0.0470593646 -4.8344690552 -3.1855804540</div><div> O -5.4663654588 2.1677032262 1.5863235537</div><div> H -4.1741193232 1.8958277158 1.8709523739</div>
<div> H -5.1789879857 1.8119220894 0.3533003666</div><div> O 2.1170555880 -3.4111546528 -5.3519595376</div><div> H 1.2448042154 -4.2708608193 -4.8375544944</div>
<div> H 1.5313281141 -2.3789870678 -5.4479503673</div><div> O -1.2622635000 3.6406646822 -3.2684201995</div><div> H -0.9201859484 4.2430093332 -4.6325699442</div>
<div> H -0.8527584070 4.9261011387 -2.8346591715</div><div> O -5.3130145771 -4.9085599129 4.5436909515</div><div> H -6.3993891551 -4.4666875233 4.0177638092</div>
<div> H -4.8221097928 -5.3385790504 3.2854237959</div><div> O 2.8243576869 5.7420587632 3.5093813753</div><div> H 3.4475357352 6.5754870329 4.2995477798</div>
<div> H 2.6227959313 5.1161303531 4.5954154470</div><div> O -4.1917296707 1.3570064133 -5.3818910995</div><div> H -3.4278543842 0.9236461294 -4.5147705972</div>
<div> H -3.9229377409 2.4070081331 -4.5758684708</div><div> O 3.5258010318 0.8383199111 4.2631475877</div><div> H 2.7296826381 0.6907149867 3.1933008167</div>
<div> H 4.3836547868 -0.0095241513 3.5390456395</div><div> O -4.5025690356 -0.7557459026 3.9354780593</div><div> H -5.3535292154 -1.4061913692 4.7062150294</div>
<div> H -4.2451336382 -1.9946125810 3.8500291124</div><div> O -0.4380654439 1.4390700425 3.1940423464</div><div> H 0.6811252395 1.5058735601 2.6051605347</div>
<div> H -0.2592668167 0.1778218376 3.1576033675</div><div> O -1.9149706811 5.0900162910 0.4377449270</div><div> H -2.4223869635 4.0255635368 0.9899205117</div>
<div> H -2.5958133388 5.9525704817 1.0582087947</div><div> O -1.6256152064 -1.9580160385 -4.8956854261</div><div> H -0.4695093212 -2.3465714100 -4.3524809611</div>
<div> H -0.5339384492 -1.3086116820 -5.5246608862</div><div> O -5.0936835915 1.7522574988 -1.0713684229</div><div> H -4.8873921039 2.6748581414 -1.9895576687</div>
<div> H -5.5049370565 0.9526258996 -2.0772896905</div><div> O 4.7822538107 -1.2717756755 -2.0872865313</div><div> H 6.0945661610 -1.0719544575 -2.2139370457</div>
<div> H 4.9082025622 -1.3564020380 -0.9122921692</div><div> O -0.6237849041 1.2386854086 -1.5381137773</div><div> H -0.7135342896 2.3303753598 -2.3219243091</div>
<div> H 0.3172258322 0.9530112803 -2.2583936246</div><div> O 0.1855806308 5.7703380995 -1.2658899442</div><div> H -0.1006795170 7.0279668765 -1.1306583500</div>
<div> H -0.9124231374 5.5846283801 -0.4996291954</div><div> O 5.5359127346 -1.7857832652 5.7183116653</div><div> H 6.2442680474 -2.3479676118 6.6132244823</div>
<div> H 5.7193581804 -0.8592768797 6.8560328838</div><div> O -2.3722188766 -5.5675554953 -4.2183479483</div><div> H -2.4473443707 -6.8468293563 -4.5397236813</div>
<div> H -3.5392273884 -5.9010509485 -3.6919759280</div><div> O -5.0566656629 -1.2804952949 -3.1233232526</div><div> H -4.9578252937 -2.4424189805 -3.8437836216</div>
<div> H -3.9125179983 -0.8778083124 -3.3653093055</div><div> O 2.4224926830 4.3124582854 -1.3098664930</div><div> H 1.2497658249 4.3317602980 -1.0441246827</div>
<div> H 2.5522650042 5.5249850912 -0.8611320513</div><div> O -5.7464780604 -3.7920156704 -5.0281968210</div><div> H -4.7650000054 -4.1243466295 -5.8797989835</div>
<div> H -6.4243495564 -4.6083956605 -5.9642399492</div><div> O -0.1809305646 5.1101453408 3.0090554933</div><div> H -0.7913900935 4.1570625107 3.5843672894</div>
<div> H -0.8773429285 4.7266812044 1.9472771533</div><div> O -2.9262978460 -3.9760589026 -6.3928557269</div><div> H -2.7508267626 -4.8734613988 -5.4631686351</div>
<div> H -2.1069579541 -3.1742462964 -5.8150905348</div><div> O -2.7839196045 -3.3452806415 3.5485724397</div><div> H -3.0074881941 -4.1845269137 4.4176725045</div>
<div> H -3.0999557455 -3.9315476706 2.5911848767</div><div> O 2.3806062254 4.7398054413 -4.1381208167</div><div> H 3.5130758683 4.5192007325 -3.6012586758</div>
<div> H 1.9719332501 4.5198151860 -2.9804608713</div><div> O 1.4450109296 0.2935787476 -3.1284579098</div><div> H 1.7883538450 -0.7672155657 -2.6285197465</div>
<div> H 2.6149551735 0.4677648699 -3.0598789725</div><div> O -0.9957515532 4.4986978562 6.0443757494</div><div> H -0.8631216686 3.0355913937 5.9592751927</div>
<div> H -2.2633009107 4.3536458576 5.8027402791</div><div> O -0.5144255324 -3.8966385064 0.2806810323</div><div> H 0.4975005805 -4.0055251828 1.3089433825</div>
<div> H -1.2356001907 -4.4891030043 1.4358564378</div><div> O 5.8036109755 5.7970313839 6.0042588118</div><div> H 5.2413091025 4.6535298826 5.4779581385</div>
<div> H 6.4462508991 6.2123485591 4.8260009215</div><div> O -0.1561553634 -5.1035308246 4.7274965740</div><div> H -0.6465244271 -6.3073794820 4.0619144434</div>
<div> H -1.4024382439 -4.8118220454 5.2205370964</div><div> O -3.6879351221 -5.2988773511 1.8854650848</div><div> H -4.3341877560 -6.3605752021 1.9637700336</div>
<div> H -4.4414028513 -5.4658411288 0.7926068865</div><div> &END COORD</div><div> &END SUBSYS</div><div>&END FORCE_EVAL</div><div>&MOTION</div><div> &GEO_OPT</div><div> MAX_ITER 5000</div>
<div> &END GEO_OPT</div><div>&END MOTION</div><div>&GLOBAL</div><div> PROJECT 64-water</div><div> RUN_TYPE GEO_OPT</div><div>&END GLOBAL</div></div><div>*********************************************************</div>
</div><div class="gmail_extra"><br><br><div class="gmail_quote">On Thu, Nov 7, 2013 at 1:33 PM, David Stelter <span dir="ltr"><<a href="mailto:base...@gmail.com" target="_blank">base...@gmail.com</a>></span> wrote:<br>
<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><div dir="ltr">Hi Bharat,<div><br></div><div>You can simply supply more SCF iterations to try to force a convergence to solve your SCF problem. By default, MAX_SCF is 50 iterations with an accuracy (EPS_SCF) of 1x10^-5. These parameters can simply be added to your input file under the SCF section. Hopefully, the SCF convergence will fix the geometry problems! I am unable to test this for you as did not provide coordinates in the input file for your system.</div>
<div><br></div><div>Best,</div><div>David<div class="im"><br><br>On Wednesday, November 6, 2013 11:13:26 AM UTC-5, bharat wrote:</div><blockquote class="gmail_quote" style="margin:0;margin-left:0.8ex;border-left:1px #ccc solid;padding-left:1ex">
<div dir="ltr"><div dir="ltr">Hello Everyone,<div><br></div><div class="im"><div>I am trying to perform geometry optimization calculation using semiempirical methods AM1, PM3, RM1, and PM6 with periodic boundary condition for bulk water (64 water molecules, initial structure is from M. D. Ben et al. J. Phys. Chem. Lett. 4, 3753 (2013)) . It is found that SCF is not converged and the structures are very bad. (O-H bond lengths increased to 5-8 A and structure is not converged.) </div>
<div><br></div><div>Does anyone have experience using semiempirical methods for PBC calculation? Please see the .xyz file using AM1 method.</div><div><br></div></div><div class="im"><div>All suggestions are appreciated. </div>
<div><br></div><div>Thank you.</div><div><br></div><div>Bharat Sharma</div><div><br></div></div></div></div></blockquote></div></div><div class="HOEnZb"><div class="h5">
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