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discus-announce — Annoucements and information about the DISCUS package
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From: <rei...@fa...> - 2016-06-28 13:23:58
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Hi Charles, Your request is unfortunately not matched by any command within mmc... The limited range refers to a range of atom numbers. As these atom number will usually not be sorted by distance from the center the limitation does not help. In addition this is a hard limitation, such that atoms that are outside the range are not taken into account at all. Now, DISCUS has grown in part due to these kind of user inquiries. Thus, lets specify a bit more in detail the mmc simulation you have in mind. Would a mode suite you in which the target value changes linearly(sloped) between two limiting values over a range of distances from a user specified point in the crystal? See the graph for an example I have in mind. For a linear slope one would have to specify: value at center value at "infinity" distance of first corner to the center distance of second corner to the center similarly, a sloped (tanh(distance)) function would need value at center value at "infinity" distance of inflection point from the center distance of a "quarter change" point from the center The tanh nicely does a S-shaped slope, does not have the sudden changes as a linear model would be, BUT as the two curves blue and black show, with a smaller slope, i.e. short distance of the "quarter" point to the center, the actual value at the center will be higher than the specified value unless I do a lot of adjustments. Best Reinhard Neder > Hi, > We are interested in doing a Monte Carlo displacement to a target value that depends on the radial distance from the center of a spherical crystal. It appears that the 'mmc set limited' command might be appropriate for restricting the relaxation to a limited region about a specific lattice site in our sample. However, it is not clear to us what the interval [<nmin>:<nmax>] refers to in the help menu (distance, atom index, etc?). Any help would be appreciated. Thanks for any help. > Charles > ------------------------------------------------------------------------------ Attend Shape: An AT&T Tech Expo July 15-16. Meet us at AT&T Park in San Francisco, CA to explore cutting-edge tech and listen to tech luminaries present their vision of the future. This family event has something for everyone, including kids. Get more information and register today. http://sdm.link/attshape_______________________________________________ Discus-announce mailing list > Dis...@li... > https://lists.sourceforge.net/lists/listinfo/discus-announce -- Prof. Dr. Reinhard Neder Kristallographie und Strukturphysik Universität Erlangen Staudtststr. 3; 91058 Erlangen tel. +49-9131-8525191 fax +49-9131-8525182 |
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From: Charles C. <cc...@ud...> - 2016-06-27 18:32:40
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Hi, We are interested in doing a Monte Carlo displacement to a target value that depends on the radial distance from the center of a spherical crystal. It appears that the 'mmc set limited' command might be appropriate for restricting the relaxation to a limited region about a specific lattice site in our sample. However, it is not clear to us what the interval [<nmin>:<nmax>] refers to in the help menu (distance, atom index, etc?). Any help would be appreciated. Thanks for any help. Charles |
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From: 徐君 <xu...@16...> - 2010-12-10 15:03:15
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Dear Colleages,
I just want to add to the list for sending this E-Mail.
Best Regards,
Xu Jun |
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From: Thomas P. <tho...@gm...> - 2010-08-29 08:35:41
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After a very successful DISCUS workshop, we have fixed some problems with DISCUS and released a new version available at http://discus.sourceforge.net . Enjoy Thomas & Reinhard -- Thomas Proffen http://www.facebook.com/tproffen |
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From: Thomas P. <tho...@gm...> - 2010-01-11 13:25:48
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Hi everyone, after some time, there is finally a new DISCUS package release. Visit http://discus.sourceforge.net/ to download the new version. It contains many bug fixes and a new installer for Windows and now for MAC OS X as well. We recommend to uninstall the old version prior to using the new Windows installer. Enjoy Thomas & Reinhard |
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From: abhishek s. <sha...@gm...> - 2008-02-01 18:21:50
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Sir, I am using DISCUS on the system of system consisting of partly FCC and partly HCP. FCC system has got the space group as F-43m and HCP form of ZnO has the space group P63mc. For the system having both which space groups I should use for the following system of Fractional Coordinates. Thanking You Abhishek Sharma |
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From: abhishek s. <sha...@gm...> - 2008-02-01 18:03:19
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---------- Forwarded message ---------- From: abhishek sharma <sha...@gm...> Date: 2008/2/1 Subject: Re: space groups To: dis...@li... file looks like... title abhi spcgr P63mc cell 3.247500 3.247500 5.196000 60.000000 90.000000 90.000000 atoms O -7.16478 -7.16479 -5.6875 1 O -7.16478 -6.16479 -5.6875 1 O -7.16478 -5.16479 -5.6875 1 O -7.16478 -4.16479 -5.6875 1 O -7.16478 -3.16479 -5.6875 1 O -7.16478 -2.16479 -5.6875 1 O -7.16478 -1.16479 -5.6875 1 O -7.16478 -0.164787 -5.6875 1 O -7.16478 0.835213 -5.6875 1 O -7.16478 1.83521 -5.6875 1 O -7.16478 2.83521 -5.6875 1 O -7.16478 3.83521 -5.6875 1 O -7.16478 4.83521 -5.6875 1 O -7.16478 5.83521 -5.6875 1 O -7.16478 6.83521 -5.6875 1 O -6.16478 -7.16479 -5.6875 1 O -6.16478 -6.16479 -5.6875 1 O -6.16478 -5.16479 -5.6875 1 O -4.49811 0.50188 -5.1875 1 Co -4.83144 1.16855 -5.3125 1 O -4.49811 1.50188 -5.1875 1 Co -4.83144 2.16855 -5.3125 1 O -4.49811 2.50188 -5.1875 1 Co -4.83144 3.16855 -5.3125 1 O -4.49811 3.50188 -5.1875 1 Co -4.83144 4.16855 -5.3125 1 O -4.49811 4.50188 -5.1875 1 Co -4.83144 5.16855 -5.3125 1 O -4.49811 5.50188 -5.1875 1 Co -4.83144 6.16855 -5.3125 1 O -4.49811 6.50188 -5.1875 1 Co -4.83144 7.16855 -5.3125 1 O -4.49811 7.50188 -5.1875 1 O -3.49811 -7.49812 -5.1875 1 Co -3.83144 -6.83145 -5.3125 1 O -3.49811 -6.49812 -5.1875 1 Zn -3.83144 -5.83145 -5.3125 1 O -3.49811 -5.49812 -5.1875 1 Co -3.83144 -4.83145 -5.3125 1 O -3.49811 -4.49812 -5.1875 1 Co -3.83144 -3.83145 -5.3125 1 O -3.49811 -3.49812 -5.1875 1 Co -3.83144 -2.83145 -5.3125 1 O -3.49811 -2.49812 -5.1875 1 Co -3.83144 -1.83145 -5.3125 1 O -3.49811 -1.49812 -5.1875 1 Co -3.83144 -0.831453 -5.3125 1 O -3.49811 -0.49812 -5.1875 1 Zn -3.83144 0.168547 -5.3125 1 O -3.49811 0.50188 -5.1875 1 Co -3.83144 1.16855 -5.3125 1 O -3.49811 1.50188 -5.1875 1 Co -3.83144 2.16855 -5.3125 1 O -3.49811 2.50188 -5.1875 1 Zn -3.83144 3.16855 -5.3125 1 O -3.49811 3.50188 -5.1875 1 Zn -3.83144 4.16855 -5.3125 1 O -3.49811 4.50188 -5.1875 1 Zn -3.83144 5.16855 -5.3125 1 O -3.49811 5.50188 -5.1875 1 Zn -3.83144 6.16855 -5.3125 1 O -3.49811 6.50188 -5.1875 1 Co -3.83144 7.16855 -5.3125 1 ................. still it gives the same error.... On Feb 1, 2008 8:31 PM, abhishek sharma <sha...@gm...> wrote: > sir, > > I am using discus for the diffraction behavior of ZnO system > while I am inputing the .cll file, its giving "invalid space group or > lattice constants", I am using the space group P63mc and lattice constants > 3.81 3.81 6.24 60 90 90. > > What is the possible problem in the input file..?? > > thanking you > > abhishek > |
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From: abhishek s. <sha...@gm...> - 2008-02-01 15:01:37
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sir, I am using discus for the diffraction behavior of ZnO system while I am inputing the .cll file, its giving "invalid space group or lattice constants", I am using the space group P63mc and lattice constants 3.81 3.81 6.24 60 90 90. What is the possible problem in the input file..?? thanking you abhishek |
