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1

General Questions and Answers / The maximum number of atoms can the ATK calculate the transmission spectra ?

« on: August 13, 2010, 09:27 »

I would like to know the maximum number of the atoms can the ATK calculate the transmission spectrum?

2

General Questions and Answers / Re: How to transfer the structure form

« on: August 10, 2010, 12:54 »

The first thing I have solved it. Thanks.

3

General Questions and Answers / run error

« on: August 10, 2010, 10:04 »

Dear Sir:

There is a running error. The details are as follows:
Equivalent Bulk [Started Tue Aug 10 15:32:28 2010] |
| |
+------------------------------------------------------------------------------+

This application has requested the Runtime to terminate it in an unusual way.
Please contact the application's support team for more information.
NanoLanguageScript execution failure.

Lihong

4

General Questions and Answers / Re: How to transfer the structure form

« on: August 10, 2010, 07:47 »

Ok, I will post this car file. If I drop it in the script generator. It will show the error.
!BIOSYM archive 3
PBC=ON

!DATE Aug 05 04:51:54 2010
PBC 21.7228 21.7228 21.7228 90.0000 90.0000 90.0000
Si1 6.951233118 8.179567417 -0.001159301 XXXX 1 xx Si 0.000
Ge1 8.454999167 6.533623326 3.491935756 XXXX 1 xx Ge 0.000
Ge2 8.403318787 9.619740340 1.183166948 XXXX 1 xx Ge 0.000
Ge3 9.870494273 8.132030697 2.391447693 XXXX 1 xx Ge 0.000
Si2 12.657601703 8.348256068 -0.306446793 XXXX 1 xx Si 0.000
Ge4 14.471521928 7.075743211 4.103237624 XXXX 1 xx Ge 0.000
Ge5 11.552724034 6.904457817 1.176992487 XXXX 1 xx Ge 0.000
Ge6 11.212260503 9.470686160 3.882962564 XXXX 1 xx Ge 0.000
Ge7 14.030866609 9.732042993 1.005461461 XXXX 1 xx Ge 0.000
Ge8 15.489440119 8.305017757 2.275940415 XXXX 1 xx Ge 0.000
Ge9 7.106976200 10.797366032 2.836002475 XXXX 1 xx Ge 0.000
Si3 7.302164570 13.851080918 0.074023049 XXXX 1 xx Si 0.000
Ge10 8.484516755 12.351124040 4.039462675 XXXX 1 xx Ge 0.000
Ge11 8.509246412 15.247027186 1.560299002 XXXX 1 xx Ge 0.000
Si4 9.832124411 11.058533013 -0.020219741 XXXX 1 xx Si 0.000
Ge12 9.966038351 13.806076509 2.822211318 XXXX 1 xx Ge 0.000
Ge13 12.646782732 10.915321271 2.590651424 XXXX 1 xx Ge 0.000
Si5 12.522276997 13.688256983 -0.157454179 XXXX 1 xx Si 0.000
Ge14 14.051549721 12.119480958 4.137728350 XXXX 1 xx Ge 0.000
Ge15 11.223639010 12.401016347 1.331521235 XXXX 1 xx Ge 0.000
Ge16 11.352377734 14.991984125 4.418834889 XXXX 1 xx Ge 0.000
Ge17 13.975875950 14.977201218 1.185525576 XXXX 1 xx Ge 0.000
Si6 15.273353817 11.294188033 -0.277924714 XXXX 1 xx Si 0.000
Ge18 15.256512475 13.831554104 2.906706520 XXXX 1 xx Ge 0.000
Ge19 7.254054371 7.507053662 5.338921194 XXXX 1 xx Ge 0.000
Ge20 8.103121938 6.678163567 9.312368480 XXXX 1 xx Ge 0.000
Ge21 8.482826869 9.209597557 6.564460341 XXXX 1 xx Ge 0.000
Ge22 9.815195084 7.883126321 8.081346650 XXXX 1 xx Ge 0.000
Ge23 12.595988211 8.088020917 5.287945596 XXXX 1 xx Ge 0.000
Ge24 13.629658285 6.445235923 9.943134585 XXXX 1 xx Ge 0.000
Ge25 11.238312015 6.566642238 6.603847240 XXXX 1 xx Ge 0.000
Ge26 11.019354771 9.287893310 9.628423576 XXXX 1 xx Ge 0.000
Ge27 13.846655125 9.338687831 6.931129404 XXXX 1 xx Ge 0.000
Ge28 14.858932831 7.463154114 8.115837376 XXXX 1 xx Ge 0.000
Ge29 6.942691917 10.582298308 7.800240111 XXXX 1 xx Ge 0.000
Ge30 6.989821701 13.862545195 5.185066161 XXXX 1 xx Ge 0.000
Ge31 8.128599533 11.968637691 9.396863682 XXXX 1 xx Ge 0.000
Ge32 8.072130847 14.944854341 7.034008839 XXXX 1 xx Ge 0.000
Ge33 9.825592456 10.804515410 5.332914703 XXXX 1 xx Ge 0.000
Ge34 9.583552002 13.450159287 8.179612325 XXXX 1 xx Ge 0.000
Ge35 12.463989882 10.722415539 8.336112436 XXXX 1 xx Ge 0.000
Ge36 12.725078485 13.451849173 5.654614659 XXXX 1 xx Ge 0.000
Ge37 13.802645345 12.064181769 9.827627307 XXXX 1 xx Ge 0.000
Ge38 11.130160632 12.109083586 6.886160297 XXXX 1 xx Ge 0.000
Ge39 11.137310010 14.827699842 9.383072525 XXXX 1 xx Ge 0.000
Ge40 14.427622380 14.680621671 6.880153806 XXXX 1 xx Ge 0.000
Ge41 15.368033804 10.696364027 5.615227760 XXXX 1 xx Ge 0.000
Ge42 15.401052716 13.479676875 8.727139244 XXXX 1 xx Ge 0.000
Ge43 6.957474824 7.958800092 11.033549424 XXXX 1 xx Ge 0.000
Si7 7.794031035 7.093255137 15.045527105 XXXX 1 xx Si 0.000
Si8 8.246419059 9.412399045 12.376529179 XXXX 1 xx Si 0.000
Si9 9.494323053 8.148758535 13.848383733 XXXX 1 xx Si 0.000
Ge44 12.202633049 7.903809433 11.213613539 XXXX 1 xx Ge 0.000
Si10 13.628447920 6.725104629 15.287806481 XXXX 1 xx Si 0.000
Si11 10.640488009 6.661322225 12.496999714 XXXX 1 xx Si 0.000
Si12 10.903157199 9.536272589 15.042857037 XXXX 1 xx Si 0.000
Si13 13.586419974 9.277074339 12.525521793 XXXX 1 xx Si 0.000
Si14 14.930321347 7.824933519 13.727725307 XXXX 1 xx Si 0.000
Si15 6.859669600 10.680962351 13.738946645 XXXX 1 xx Si 0.000
Ge45 6.687648856 13.425429630 10.658775998 XXXX 1 xx Ge 0.000
Si16 8.195425567 12.097265921 15.000922131 XXXX 1 xx Si 0.000
Si17 8.083595124 14.632511472 12.145051951 XXXX 1 xx Si 0.000
Ge46 9.533659695 10.711037032 10.887553765 XXXX 1 xx Ge 0.000
Si18 9.440570527 13.344471705 13.527302731 XXXX 1 xx Si 0.000
Si19 12.214595410 10.793309355 13.611221607 XXXX 1 xx Si 0.000
Ge47 12.314935702 13.531357255 11.035908052 XXXX 1 xx Ge 0.000
Si20 13.525837123 12.276545992 14.792889555 XXXX 1 xx Si 0.000
Si21 10.876143029 12.102551631 12.239294741 XXXX 1 xx Si 0.000
Si22 10.643607612 14.817768710 14.834553291 XXXX 1 xx Si 0.000
Si23 13.755108625 14.983442924 12.220234301 XXXX 1 xx Si 0.000
Ge48 15.030218225 10.381952008 11.042082513 XXXX 1 xx Ge 0.000
Si24 14.996129594 13.560121232 13.537078126 XXXX 1 xx Si 0.000
Si25 6.846616521 8.217265098 16.862015247 XXXX 1 xx Si 0.000
Si26 8.374554810 6.938546448 20.404796874 XXXX 1 xx Si 0.000
Si27 8.291824539 9.727687637 17.860778184 XXXX 1 xx Si 0.000
Si28 9.658130050 8.408838919 19.148985445 XXXX 1 xx Si 0.000
Si29 12.278511626 8.261685430 16.374233248 XXXX 1 xx Si 0.000
Si30 14.109742523 7.004354695 20.214149693 XXXX 1 xx Si 0.000
Si31 10.869453303 7.047506919 17.739966438 XXXX 1 xx Si 0.000
Si32 11.141366687 9.720080632 20.330653393 XXXX 1 xx Si 0.000
Si33 13.672990612 9.656164416 17.567641752 XXXX 1 xx Si 0.000
Si34 15.209571413 8.306228122 18.654068519 XXXX 1 xx Si 0.000
Si35 7.116907332 11.291068430 19.107321709 XXXX 1 xx Si 0.000
Si36 7.070952018 13.839805399 16.049370190 XXXX 1 xx Si 0.000
Si37 8.590204337 12.494105515 20.414572269 XXXX 1 xx Si 0.000
Si38 8.094870643 14.863724024 17.892504810 XXXX 1 xx Si 0.000
Si39 9.615047745 10.912588614 16.378728910 XXXX 1 xx Si 0.000
Si40 9.837410121 13.739250475 18.940952869 XXXX 1 xx Si 0.000
Si41 12.398403453 11.031518843 18.899017963 XXXX 1 xx Si 0.000
Si42 12.206988405 13.642851503 16.081096816 XXXX 1 xx Si 0.000
Si43 13.785917507 12.440352989 20.093491267 XXXX 1 xx Si 0.000
Si44 11.022087428 12.319628297 17.563146090 XXXX 1 xx Si 0.000
Si45 11.253713691 15.075006442 20.202928355 XXXX 1 xx Si 0.000
Si46 13.717410944 15.088059521 17.079859753 XXXX 1 xx Si 0.000
Si47 14.887169123 11.065222739 16.201908562 XXXX 1 xx Si 0.000
Si48 14.841420905 14.140645007 18.896347895 XXXX 1 xx Si 0.000
H1 6.177029481 7.362093884 0.990997736 XXXX 1 xx H 0.000
H2 5.966394233 8.929706670 -0.842812578 XXXX 1 xx H 0.000
H3 9.314998539 5.340046906 3.980696396 XXXX 1 xx H 0.000
H4 7.461864209 5.973464799 2.439428246 XXXX 1 xx H 0.000
H5 15.605485793 6.940060273 5.151908995 XXXX 1 xx H 0.000
H6 14.151098149 5.641678635 3.624617976 XXXX 1 xx H 0.000
H7 12.568257093 6.431093321 2.256645677 XXXX 1 xx H 0.000
H8 11.033260046 5.630150094 0.471366773 XXXX 1 xx H 0.000
H9 16.165876300 7.278817213 1.331757885 XXXX 1 xx H 0.000
H10 16.622061182 9.188435017 2.859146574 XXXX 1 xx H 0.000
H11 6.664665425 9.789597152 3.932789985 XXXX 1 xx H 0.000
H12 5.815631583 11.402465144 2.234705900 XXXX 1 xx H 0.000
H13 6.459520247 12.948573131 0.930749289 XXXX 1 xx H 0.000
H14 6.362068804 14.674894922 -0.758960245 XXXX 1 xx H 0.000
H15 9.309455392 16.339746690 0.818665645 XXXX 1 xx H 0.000
H16 7.525576739 15.972372969 2.510282436 XXXX 1 xx H 0.000
H17 12.200504975 16.064407592 3.692575213 XXXX 1 xx H 0.000
H18 10.408663275 15.736299394 5.398285972 XXXX 1 xx H 0.000
H19 14.989795035 15.771519639 0.324516265 XXXX 1 xx H 0.000
H20 13.101480028 16.031905331 1.909273648 XXXX 1 xx H 0.000
H21 16.359448331 10.611162469 -1.054576953 XXXX 1 xx H 0.000
H22 15.938066903 12.277294287 0.642170826 XXXX 1 xx H 0.000
H23 16.591271845 13.307860819 2.330046110 XXXX 1 xx H 0.000
H24 15.629683544 14.948202832 3.917601521 XXXX 1 xx H 0.000
H25 6.952185755 6.375001836 6.354443907 XXXX 1 xx H 0.000
H26 5.891717818 8.042599876 4.847136115 XXXX 1 xx H 0.000
H27 8.626815223 5.343404197 9.889028890 XXXX 1 xx H 0.000
H28 6.986473210 6.304992498 8.301473479 XXXX 1 xx H 0.000
H29 14.655858829 5.768799742 10.887317115 XXXX 1 xx H 0.000
H30 12.746241025 5.312614860 9.359928426 XXXX 1 xx H 0.000
H31 12.140993094 5.601087585 7.408082555 XXXX 1 xx H 0.000
H32 10.321389837 5.707450038 5.698004537 XXXX 1 xx H 0.000
H33 14.994615769 6.329190249 7.067166005 XXXX 1 xx H 0.000
H34 16.292997407 7.783577893 8.594457024 XXXX 1 xx H 0.000
H35 5.870268450 9.734171067 8.526499787 XXXX 1 xx H 0.000
H36 6.198376648 11.526012767 6.820789028 XXXX 1 xx H 0.000
H37 5.714515524 13.122300817 5.654445999 XXXX 1 xx H 0.000
H38 6.535531601 14.912790108 4.136890704 XXXX 1 xx H 0.000
H39 8.812375225 16.220160518 6.564629001 XXXX 1 xx H 0.000
H40 7.021885934 15.399144441 8.082184296 XXXX 1 xx H 0.000
H41 12.145078890 15.270010617 8.286285015 XXXX 1 xx H 0.000
H42 10.532210898 16.119044459 9.984369100 XXXX 1 xx H 0.000
H43 15.559674206 14.982490287 5.864631093 XXXX 1 xx H 0.000
H44 13.892076166 16.042958224 7.371938885 XXXX 1 xx H 0.000
H45 16.333588457 9.793682948 4.810992445 XXXX 1 xx H 0.000
H46 16.227226004 11.613286205 6.521070463 XXXX 1 xx H 0.000
H47 16.594629136 12.619677503 8.238378604 XXXX 1 xx H 0.000
H48 15.961211243 14.472811833 9.779646754 XXXX 1 xx H 0.000
H49 6.163156403 6.944881007 11.894558735 XXXX 1 xx H 0.000
H50 5.902770711 8.833196014 10.309801352 XXXX 1 xx H 0.000
H51 8.242979207 5.741592240 15.514262921 XXXX 1 xx H 0.000
H52 6.713648122 6.882899909 14.022335624 XXXX 1 xx H 0.000
H53 14.431556534 5.986737634 16.320515945 XXXX 1 xx H 0.000
H54 12.773876400 5.729822540 14.562313597 XXXX 1 xx H 0.000
H55 11.323513573 5.575227711 13.273651953 XXXX 1 xx H 0.000
H56 9.657381755 5.996609139 11.576904174 XXXX 1 xx H 0.000
H57 15.489280132 6.872356593 12.707280500 XXXX 1 xx H 0.000
H58 16.097162809 8.514209594 14.366581965 XXXX 1 xx H 0.000
H59 6.042008085 9.765110263 14.606316370 XXXX 1 xx H 0.000
H60 5.914012502 11.521826471 12.933254392 XXXX 1 xx H 0.000
H61 5.594929352 12.625220650 11.400409355 XXXX 1 xx H 0.000
H62 5.962303073 14.409099303 9.708792564 XXXX 1 xx H 0.000
H63 8.986102911 15.475155795 11.288325711 XXXX 1 xx H 0.000
H64 7.259781120 15.572607238 12.978035245 XXXX 1 xx H 0.000
H65 11.313727280 15.834765233 13.959905479 XXXX 1 xx H 0.000
H66 9.732703271 15.569063568 15.769426899 XXXX 1 xx H 0.000
H67 14.572582158 15.757646561 11.228077264 XXXX 1 xx H 0.000
H68 13.004969372 15.968281809 13.061887578 XXXX 1 xx H 0.000
H69 15.503582721 9.366418949 9.962429323 XXXX 1 xx H 0.000
H70 16.304525948 10.901415996 11.747708227 XXXX 1 xx H 0.000
H71 15.817130385 12.676442561 12.645688451 XXXX 1 xx H 0.000
H72 15.932507282 14.263227428 14.476400818 XXXX 1 xx H 0.000
H73 6.520719171 7.208024327 17.926268222 XXXX 1 xx H 0.000
H74 5.563840328 8.875152740 16.456458094 XXXX 1 xx H 0.000
H75 9.258233481 6.117545657 21.296186549 XXXX 1 xx H 0.000
H76 7.671448614 6.002168760 19.465474182 XXXX 1 xx H 0.000
H77 15.062319449 6.445395910 21.234594500 XXXX 1 xx H 0.000
H78 13.420466448 5.837513233 19.575293035 XXXX 1 xx H 0.000
H79 11.654901300 6.082745854 18.581734737 XXXX 1 xx H 0.000
H80 9.949464919 6.243193971 16.859949414 XXXX 1 xx H 0.000
H81 15.947938408 7.503119508 17.621359055 XXXX 1 xx H 0.000
H82 16.204853502 9.160799642 19.379561403 XXXX 1 xx H 0.000
H83 6.099910809 10.620948762 19.981969521 XXXX 1 xx H 0.000
H84 6.365612474 12.201972771 18.172448101 XXXX 1 xx H 0.000
H85 5.683363665 13.437184652 16.448705154 XXXX 1 xx H 0.000
H86 6.943911577 14.905697506 14.999474309 XXXX 1 xx H 0.000
H87 8.497491390 16.251312377 17.493169846 XXXX 1 xx H 0.000
H88 7.028978536 14.990764465 18.942400691 XXXX 1 xx H 0.000
H89 12.169565779 15.892667957 19.335558630 XXXX 1 xx H 0.000
H90 10.412849571 16.020663540 21.008620608 XXXX 1 xx H 0.000
H91 14.726651715 15.413956871 16.015606778 XXXX 1 xx H 0.000
H92 13.059523302 16.370835714 17.485416906 XXXX 1 xx H 0.000
H93 15.851930188 10.279774742 15.360140263 XXXX 1 xx H 0.000
H94 15.691482071 11.985211123 17.081925586 XXXX 1 xx H 0.000
H95 16.193083802 13.691696835 18.427612079 XXXX 1 xx H 0.000
H96 15.051776133 15.221027920 19.919539376 XXXX 1 xx H 0.000
end
end

5

General Questions and Answers / Re: How to transfer the structure form

« on: August 6, 2010, 14:50 »

Thanks for your expert answers. But I have another question.
In your reply, you mentioned that we can try car.file to tranfer to the VNL.
I use the "Script Generator" to open this car.file. But I find that there is an error. The error details is as follows:
traceback (most recent call last):
An error occurred
The following error message was generated when running the script:
invalid syntax (, line 1)
Typically this is caused by a syntax error or a spelling mistake; the message above should be helpful in correcting the issue in such cases.
I am not sure about this. Is the way to transfer this car.file to ATK wrong?
Lihong

6

General Questions and Answers / How to transfer the structure form

« on: August 6, 2010, 12:02 »

Dear Sir:
   I am new to use this powerful software ATK. I have some question which I could not solve by myself.
  (1)The structure is displayed by “Ball” form. And I tried to change its form to “ball-stick” form but unfortunately it failed.
   (2)Could I load the structure from the DMol3 directly to the ATK? If yes, how it can be transferred?
  (3)When I construct the nanowires in ATK, I want to edit the structure and in your tutorials , it is mentioned an example that :
ribbon = NanoRibbon(3,0,dangling_atom=Boron,dangling_bond_length=1.5*Angstrom)
ribbon = ribbon.repeat(1,1,10)

Should this statement be saved by a vnl. fie and load it to where and then construct these nanostructures?

   Lihong

QuantumATK Forum

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Messages - lihong

General Questions and Answers / The maximum number of atoms can the ATK calculate the transmission spectra ?

General Questions and Answers / Re: How to transfer the structure form

General Questions and Answers / run error

General Questions and Answers / Re: How to transfer the structure form

General Questions and Answers / Re: How to transfer the structure form

General Questions and Answers / How to transfer the structure form