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xiao2008zhu银虫 (小有名气)
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[交流]
【求助】在discover和dmol3模块中如何加电场？
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哪位仁兄知道，在MS的discover和dmol3模块中，如何加电场啊？具体怎么操作？谢谢~~ [ Last edited by freshgirl on 2009-6-28 at 21:49 ] |
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5楼2008-04-17 19:08:28
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lei0736(金币+3,VIP+0):谢谢
lei0736(金币+3,VIP+0):谢谢
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discover中加电场的方法，没试过，跟大家分享 with Discover, in this case you can run for periodic structures, but here also you have to write the script in the input file through BTCL. Please find the attached BTCL script to get this done. BTCL script for the external electric field: begin Electric_Field 298 0 0 1 1e+007 1e+009 3 1000 50 100 1 0 dynamics time = 10000 execute frequency = 1000 command = {print archive} efield_off Explanation as they appeared in the command line of electric field Electric_Field Temperature Field Component X(0) Y(0) Z (1) Initial field 1e+007 V/m Final Field 1e+009 Specify the total number of poling stages. Default = 3. Specify the duration of the NVT simulations for each stage, in femtoseconds. Default = 1000.0 fs. Specify the number of times polarization is calculated during a stage. Polarization is also calculated before and after each stage. Default = 50. Specify the interval, in femtoseconds, over which to compute properties (for example, polarization) at the end of a stage. Default = 100 fs. |
9楼2008-04-18 17:15:07