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蝦仁豬心暉新蟲 (初入文壇)
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[求助]
能帶結(jié)構(gòu)計算 已有2人參與
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| 計算能帶結(jié)構(gòu)及電子態(tài)密度是,選擇CASTEP還是DMOL3,哪個才是最優(yōu)選項呢? |
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MS有版權(quán)? CASTEP(吃內(nèi)存吧。。)小體系跑跑,dmol3 可以分子軌道 (有些精度相對低)。 開源的大眾軟件也挺多哈! quantum espresso ELK (樓上已經(jīng)推薦) Abinit 各有優(yōu)缺點 還有python的PySCF????(名字不知道有么有對) GPAW(丹麥大佬開發(fā)的,手冊齊全) 要錢的 VASP(網(wǎng)上一大把。。不過還是支持購買) WIEN2K(全電子類型,,手冊不友好?) |
新蟲 (正式寫手)
木蟲 (正式寫手)
newbie
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選擇 ELK (FREE) https://elk.sourceforge.io/ The ELK code An all-electron full-potential linearized augmented-plane wave (LAPW) code with many advanced features. Written originally at Karl-Franzens-Universität Graz as a milestone of the EXCITING EU Research and Training Network, the code is designed to be as simple as possible so that new developments in the field of density functional theory (DFT) can be added quickly and reliably. Or WIEN2k ($500) https://www.wien2k.at/ The program package WIEN2k allows to perform electronic structure calculations of solids using density functional theory (DFT). It is based on the full-potential (linearized) augmented plane-wave ((L)APW) + local orbitals (lo) method, one among the most accurate schemes for band structure calculations. WIEN2k is an all-electron scheme including relativistic effects and has many features. |
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