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
Version 23.2 is a minor update but includes a VERY IMPORTANT bug-fix for lapw1. In WIEN2k_23.1 there is a severe bug in lapw1 for all "cubic" crystals (positive atom numbers in case.struct), which can affect severely the eigenvalues (and thus total energies and all other properties. Results for cubic systems in WIEN2k_23.1 are NOT reliable and update is required.
The program TRACK by Antik Sihi and Sudhir K. Pandey has been added to the "unsupported software page". It calculates TRAnsport properties for Correlated materials using the Kubo formalism. There are a few other new features/bug-fixes as compared to version 23.1 and update is highly recommended.
SRC:
hfpara_lapw: The program sumhfpara is not called for hybrid-NMR calculations.
init_mgga_lapw: predefination of more mGGAs
lapw1para_lapw: allows now hostnames with "." in .machines
lapw2para_lapw: veccopy not done for hybrid-DFT calculations (since they are already local)
qtlpara_lapw: missing label "single" defined
restore_lapw: if restored in0 file is NOT a mGGA, rm case.vtau
scf-cycles (run*_lapw): additional :TAUCTOxxx for taufile convergence printed to scf file
x_lapw: x qtl -band (switch added in lapw2 -fermi step)
x_nmr_lapw: support for mgga (vtau and vspmgga files copied)
SRC_lapw0: inputpars.F, lapw0.F: small print modifications to scf0
SRC_lapw1: important bug fix in atpar.F for cubic cases (see above)
SRC_cif2struct: adding additional monoclinic spacegroups: param.inc,module.f,spacegroup.f,getsgnum.f,getlattype.f
SRC_pairhess: patch.f: small fix for precise positions
SRC_trig: Makefile updated to compile also write_inwplot