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happytoko新蟲 (初入文壇)
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【求助】VASP計算光學性質時的GW方法(RPA, no local field effects) 已有4人參與
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按通常設置 LOPTICS = .TRUE. LRPA = .TRUE. LEPSILONG = .FALSE. ... ... 計算出來的OUTCAR中會給出介電函數(shù),然而總有一句(RPA, no local field effects),我查了手冊,有一句這樣的話 “Finally, the GW routine is the only routine capable to include local field effects for the frequency dependent dielectric function.”(http://cms.mpi.univie.ac.at/vasp ... lectric_matrix.html) 意思說GW方法是在介電函數(shù)中包含local field effects 的唯一方法,我想試試包含這種影響的話對計算結果會有什么影響,但用GW方法(先自洽DFT,再自洽HF,再非自洽GW),結果中還是有(RPA, no local field effects),沒有達到手冊上說的效果 The imaginary and real part of frequency dependent dielectric function is always determined by the GW routine. It can be conveniently grepped from the file using the command (note two blanks between the two words) grep " dielectric constant" OUTCAR The first value is the frequency (in eV) and the other two are the real and imaginary part of the trace of the dielectric matrix. Note that two sets can be found on the OUTCAR file. The first one corresponds to the head of the microscopic dielectric matrix (and therefore does not include local field effects), whereas the second one is the inverse of the dielectric matrix with local field effects included in the random phase approximation or density functional approximation (depending on LRPA). 是不是因為第三步還是應該自洽算(ICHARG = 2)? 論壇上關于GW方法計算光學性質的內容挺少的,拋磚引玉,大家發(fā)表意見吧~ |
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新蟲 (初入文壇)
新蟲 (初入文壇)
榮譽版主 (著名寫手)
木蟲 (正式寫手)
至尊木蟲 (文壇精英)
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