產品目錄

WIEN2K 套裝軟體是目前使用密度泛函理論計算週期性體系的電子結構的最精確的計算程式之一。它在密度泛函理論框架下使用局域 (自旋)密度近似 (L(S)DA) 或廣義梯度近似 (GGA)，採用全勢 (Full Potential, FP) 方法和 (線性)增廣平面波 ((L)APW)+ 局域軌道 (lo) 基組。WIEN2K套裝程式計算中對芯層電子考慮完全相對論效應，對價層電子考慮標量相對論效應。 Define your structure (cif-file import, spacegroup support, symmetry detection) initialize (semi-automatic guided input generation) run scf-cycle (with/without simultaneous optimization of atomic positions) Calculate some properties ("Guided Tasks" in w2web) write a publication (NOT yet supported in w2web, you must do it yourself) 更新介紹 New features include: A new version of the mixer init_lapw: slightly modified RKMAX values for the different prec levels 2 new convenient options for x optimize [-job "run-command of your choice" -save "save_name of your choice"] At http://www.wien2k.at/reg_user/unsupported you can find new tools: PY-Nodes by V. Pandey, S.K. Pandey ElaTools by Shahram Yalameha a couple of new videos for IRelast LinReTraCe (transport properties beyond semi-classical Boltzmann techniques).