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tfh00银虫 (小有名气)
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[交流]
【求助】AB INIT怎么加压？
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| AB INIT可以加压吗？怎么加？谢谢！ |
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strtarget Mnemonics: STRess TARGET Characteristic: Variable type: real array strtarget(6) Default is 6*0.0 (Ha/Bohr**3) The optimization of cell size and shape, as might be asked through optcell , will target the stress tensor de ned by by strtarget, or part thereof (if restricted optimizations are asked, like xed shape). Presently, this required target stress is not taken into account for the determination of the symmetries. If it breaks the symmetries of the input unit cell, so that symrel disagrees with strtarget, the result will be unreliable. Also, presently, the thermodynamical potential to be used n this situation (the free energy) does not replace the total energy, so that, for exemple, ionmov=3 cannot be used, since this algorithm is taking into account the total energy. The components of the stress tensor must be stored according to: (1,1)!1; (2,2)!2; (3,3)!3; (2,3)!4; (3,1)!5; (1,2)!6. The conversion factor between Ha=Bohr3 and GPa is: 1 Ha=Bohr3 = 29421.033d0 GPa. Not used if optcell==0. strfact Mnemonics: STRess FACTor Characteristic: Variable type: real parameter Default is 100.0 (Bohr2) The stresses multiplied by strfact will be treated like forces in the process of optimization (ionmov=2, non{zero optcell ). For example, the stopping criterion de ned by tolmxf relates to these scaled stresses. strprecon Mnemonics: STRess PRECONditioner Characteristic: Variable type: real parameter Default is 1.0 This is a scaling factor to initialize the part of the Hessian related to the treatment of the stresses (optimisation of the unit cell). In case there is an instability, decrease the default value, e.g. set it to 0.1. |
4楼2009-03-09 10:41:34
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3楼2009-03-09 09:04:45