[CP2K:4779] Re: Semiempirical Geometry Optimization calculation with periodic boundary condition
Bharat Sharma
bharats... at gmail.com
Thu Nov 7 18:38:32 UTC 2013
Hello David,
Thank you for your suggestions. I will try. Here is my complete INPUT with
coordinates.
Thank you.
Bharat
*********************************************************
&FORCE_EVAL
METHOD Quickstep
&DFT
CHARGE 0
UKS T
&QS
METHOD AM1
&SE
&END SE
&END QS
&SCF
SCF_GUESS ATOMIC
&END SCF
&END DFT
&SUBSYS
&CELL
ABC 12.42 12.42 12.42
PERIODIC XYZ
&END CELL
&COORD
O 3.8230943318 -4.5198948649 5.2582488668
H 4.4117593821 -5.4463322402 6.0596860669
H 3.4089112739 -4.3176289104 6.4149806247
O -3.5612056858 1.8633025312 4.1469785659
H -3.3823543540 0.6906309631 4.4224847660
H -3.4885955188 2.0946812564 5.3996183543
O 4.7086948517 3.0093829507 5.5464511841
H 3.4262158642 3.4253180971 5.4782028172
H 4.4579128961 2.5841332560 4.0875459268
O -2.7045923244 -0.2102004489 -3.5420257152
H -1.9939093671 0.4901891677 -2.6434576509
H -1.6770767416 -0.8062198960 -3.8915363498
O -3.6216543968 4.7004584483 5.7565880477
H -4.8833823363 4.8251865842 5.8114967791
H -3.9447391516 4.6873989245 4.4858624201
O 5.3421447081 -0.1217505313 2.3239281663
H 6.3886685734 -0.5183444773 2.8431670261
H 6.2956040964 0.7869438015 1.9798473892
O 4.1596195298 -5.7536764673 -0.2321266367
H 3.0364542503 -5.4113326871 0.3505072545
H 3.8249932555 -4.7905788631 -1.1998930336
O -2.7677897367 -3.4362924990 -1.2237401267
H -3.0571228916 -2.2194319904 -1.8147172497
H -2.0936433688 -2.4089247165 -0.6039159980
O 5.7326722939 -3.1420476877 3.1441398518
H 4.4891144628 -3.1901078429 3.5256475925
H 5.0077941888 -3.0691162469 2.0818914121
O 1.8655927568 4.0018105285 5.6091613765
H 1.6481294638 2.7815183286 5.7207957003
H 1.9231894440 3.9394825623 6.8720670966
O 4.1375052157 -4.1169889939 -3.0371524865
H 2.9170329830 -3.7327190948 -3.6019884434
H 4.4913764104 -2.7576576960 -2.6754176093
O 1.9871654379 -1.7808562073 1.0132132857
H 1.4956276767 -2.4016243012 1.9335445590
H 1.7274141884 -2.0552735562 -0.0686962102
O 0.6513325188 -5.7978739003 -4.7563067307
H 1.7949082911 -6.2902958474 -4.8694750267
H 0.4252927215 -5.7724103191 -6.1363048623
O 4.9831165787 3.9049035266 -3.4623226377
H 4.5251075625 2.7865839706 -3.1950850168
H 5.2621534715 3.8351355152 -2.2067690949
O 2.8343986251 -1.7265674941 5.0957018393
H 3.8901917364 -2.1104141142 5.6756518968
H 3.2521343809 -0.6334705960 4.6349747217
O -0.1479206385 1.9981716633 5.9116582713
H 0.1422339976 0.8030977940 6.1578598984
H -0.0864235441 1.7386060492 4.6196599471
O 1.2272551990 -3.0117695026 3.4523637307
H 2.0783696915 -2.5961838818 4.3674958664
H 1.0660132084 -4.0130496587 4.2664825333
O -2.5397248533 2.8806483799 2.0741109075
H -1.5098655941 2.2599706114 2.2589599419
H -2.6209631153 2.6946708819 3.2721332728
O 0.6738899383 -0.6128060815 -5.6128026799
H 1.7202403738 -0.8676291902 -6.3604735082
H 1.4302320591 -0.5183677872 -4.5721651977
O -1.2753495181 -0.8673605398 0.1044321785
H -1.2223619399 0.3974601211 -0.0527350062
H -1.0144907302 -0.7791400986 1.3121236061
O -3.9571563578 3.1480835597 -3.0975427170
H -4.2080297976 4.4192573404 -3.1385984521
H -2.8570588583 3.7128862665 -3.1985251337
O 5.1859100090 4.4800678666 2.1984827712
H 4.4013978525 3.6881982415 1.3959385690
H 4.1130998223 5.1534828329 2.6583198701
O 4.1854609441 1.2393397940 -3.0854099930
H 4.8184865712 0.8510213936 -4.2248788205
H 4.4096483092 0.0421519641 -2.6105001389
O -4.9447204667 5.9384731949 -2.7966460519
H -5.4472177991 6.5314233234 -1.7816421359
H -6.0926128191 6.4385014826 -3.1472691900
O 5.0297403238 -2.3455559345 0.5702079817
H 5.3511690005 -1.2931260170 1.3181707304
H 3.5422535190 -2.0532842005 0.7433884076
O 1.8945371353 1.0957984297 1.7508553995
H 3.0381214506 1.4329047552 1.3208879374
H 2.1961106991 -0.1311690464 1.1933286407
O -5.5733698128 -5.0902387913 -0.3758861288
H -6.7041675030 -5.3442819612 -0.0740418294
H -5.9938383703 -3.9336998317 -0.5704589087
O -4.7278846581 4.7949699714 2.7855690867
H -6.0114205857 4.7509272423 2.5392932894
H -4.7167766151 3.5028746336 2.2913331297
O 5.3279775793 0.6992201889 -5.5706417256
H 6.4511479381 1.1765754344 -5.4352792743
H 5.4008580313 1.6004173063 -6.3629147992
O 0.8727740244 -1.7432658898 -1.2923943573
H 0.3010790073 -2.8472258063 -1.6988076221
H -0.2312850960 -1.6202825726 -0.9366604220
O 3.7609385121 2.5391347684 0.3450413833
H 4.9680346520 2.8111829643 -0.4882643248
H 3.1897630072 3.3926450321 -0.5119973793
O -1.0649776727 -1.2464857344 2.9638278887
H -0.2662866134 -2.2400625291 3.0959394170
H -2.0135723256 -1.8278612038 3.1254280051
O 2.1170545031 -5.5419702172 1.2919514207
H 1.0652550305 -6.0955245369 1.1380415200
H 2.6502653892 -6.0715573210 2.2797572146
O -0.6513987669 -3.5783155169 -2.9718593782
H -1.7277174488 -4.0936767941 -2.3447919780
H -0.0470593646 -4.8344690552 -3.1855804540
O -5.4663654588 2.1677032262 1.5863235537
H -4.1741193232 1.8958277158 1.8709523739
H -5.1789879857 1.8119220894 0.3533003666
O 2.1170555880 -3.4111546528 -5.3519595376
H 1.2448042154 -4.2708608193 -4.8375544944
H 1.5313281141 -2.3789870678 -5.4479503673
O -1.2622635000 3.6406646822 -3.2684201995
H -0.9201859484 4.2430093332 -4.6325699442
H -0.8527584070 4.9261011387 -2.8346591715
O -5.3130145771 -4.9085599129 4.5436909515
H -6.3993891551 -4.4666875233 4.0177638092
H -4.8221097928 -5.3385790504 3.2854237959
O 2.8243576869 5.7420587632 3.5093813753
H 3.4475357352 6.5754870329 4.2995477798
H 2.6227959313 5.1161303531 4.5954154470
O -4.1917296707 1.3570064133 -5.3818910995
H -3.4278543842 0.9236461294 -4.5147705972
H -3.9229377409 2.4070081331 -4.5758684708
O 3.5258010318 0.8383199111 4.2631475877
H 2.7296826381 0.6907149867 3.1933008167
H 4.3836547868 -0.0095241513 3.5390456395
O -4.5025690356 -0.7557459026 3.9354780593
H -5.3535292154 -1.4061913692 4.7062150294
H -4.2451336382 -1.9946125810 3.8500291124
O -0.4380654439 1.4390700425 3.1940423464
H 0.6811252395 1.5058735601 2.6051605347
H -0.2592668167 0.1778218376 3.1576033675
O -1.9149706811 5.0900162910 0.4377449270
H -2.4223869635 4.0255635368 0.9899205117
H -2.5958133388 5.9525704817 1.0582087947
O -1.6256152064 -1.9580160385 -4.8956854261
H -0.4695093212 -2.3465714100 -4.3524809611
H -0.5339384492 -1.3086116820 -5.5246608862
O -5.0936835915 1.7522574988 -1.0713684229
H -4.8873921039 2.6748581414 -1.9895576687
H -5.5049370565 0.9526258996 -2.0772896905
O 4.7822538107 -1.2717756755 -2.0872865313
H 6.0945661610 -1.0719544575 -2.2139370457
H 4.9082025622 -1.3564020380 -0.9122921692
O -0.6237849041 1.2386854086 -1.5381137773
H -0.7135342896 2.3303753598 -2.3219243091
H 0.3172258322 0.9530112803 -2.2583936246
O 0.1855806308 5.7703380995 -1.2658899442
H -0.1006795170 7.0279668765 -1.1306583500
H -0.9124231374 5.5846283801 -0.4996291954
O 5.5359127346 -1.7857832652 5.7183116653
H 6.2442680474 -2.3479676118 6.6132244823
H 5.7193581804 -0.8592768797 6.8560328838
O -2.3722188766 -5.5675554953 -4.2183479483
H -2.4473443707 -6.8468293563 -4.5397236813
H -3.5392273884 -5.9010509485 -3.6919759280
O -5.0566656629 -1.2804952949 -3.1233232526
H -4.9578252937 -2.4424189805 -3.8437836216
H -3.9125179983 -0.8778083124 -3.3653093055
O 2.4224926830 4.3124582854 -1.3098664930
H 1.2497658249 4.3317602980 -1.0441246827
H 2.5522650042 5.5249850912 -0.8611320513
O -5.7464780604 -3.7920156704 -5.0281968210
H -4.7650000054 -4.1243466295 -5.8797989835
H -6.4243495564 -4.6083956605 -5.9642399492
O -0.1809305646 5.1101453408 3.0090554933
H -0.7913900935 4.1570625107 3.5843672894
H -0.8773429285 4.7266812044 1.9472771533
O -2.9262978460 -3.9760589026 -6.3928557269
H -2.7508267626 -4.8734613988 -5.4631686351
H -2.1069579541 -3.1742462964 -5.8150905348
O -2.7839196045 -3.3452806415 3.5485724397
H -3.0074881941 -4.1845269137 4.4176725045
H -3.0999557455 -3.9315476706 2.5911848767
O 2.3806062254 4.7398054413 -4.1381208167
H 3.5130758683 4.5192007325 -3.6012586758
H 1.9719332501 4.5198151860 -2.9804608713
O 1.4450109296 0.2935787476 -3.1284579098
H 1.7883538450 -0.7672155657 -2.6285197465
H 2.6149551735 0.4677648699 -3.0598789725
O -0.9957515532 4.4986978562 6.0443757494
H -0.8631216686 3.0355913937 5.9592751927
H -2.2633009107 4.3536458576 5.8027402791
O -0.5144255324 -3.8966385064 0.2806810323
H 0.4975005805 -4.0055251828 1.3089433825
H -1.2356001907 -4.4891030043 1.4358564378
O 5.8036109755 5.7970313839 6.0042588118
H 5.2413091025 4.6535298826 5.4779581385
H 6.4462508991 6.2123485591 4.8260009215
O -0.1561553634 -5.1035308246 4.7274965740
H -0.6465244271 -6.3073794820 4.0619144434
H -1.4024382439 -4.8118220454 5.2205370964
O -3.6879351221 -5.2988773511 1.8854650848
H -4.3341877560 -6.3605752021 1.9637700336
H -4.4414028513 -5.4658411288 0.7926068865
&END COORD
&END SUBSYS
&END FORCE_EVAL
&MOTION
&GEO_OPT
MAX_ITER 5000
&END GEO_OPT
&END MOTION
&GLOBAL
PROJECT 64-water
RUN_TYPE GEO_OPT
&END GLOBAL
*********************************************************
On Thu, Nov 7, 2013 at 1:33 PM, David Stelter <base... at gmail.com> wrote:
> Hi Bharat,
>
> 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.
>
> Best,
> David
>
>
> On Wednesday, November 6, 2013 11:13:26 AM UTC-5, bharat wrote:
>
>> Hello Everyone,
>>
>> 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.)
>>
>> Does anyone have experience using semiempirical methods for PBC
>> calculation? Please see the .xyz file using AM1 method.
>>
>> All suggestions are appreciated.
>>
>> Thank you.
>>
>> Bharat Sharma
>>
>> --
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