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【求助】Discover模块支持外加电场么？
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| Discover模块支持外加电场么？怎么输入关键字啊 |
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★ ★ ★
qasd(金币+3,VIP+0):xiexie 3-1 11:38
qasd(金币+3,VIP+0):xiexie 3-1 11:38
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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. |
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