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软件试用 Wien2k—量子化学软件

软件简介


Wien2k是用密度泛函理论计算固体的电子结构。它基于键结构计算最准确的方案—完全势能(线性)增广平面波((L)APW)+局域轨道(lo)方法。Wien2K耗时,但是更精确,因此预测电子结构,化学键比较准确,其他性质的计算也很精确。体系不大,可选Wien2k。在密度泛函中可以使用局域(自旋)密度近似(LDA)或广义梯度近似(GGA)。WIEN 2000使用全电子方案,包含相对论影响。

软件功能


Wien2k功能简述

1、计算固体特性
键能和态密度,电子密度和自旋密度,X射线结构因子,Baders的“分子中的原子”概念,总能量,力,平衡结构,结构优化,分子动力学,电场梯度,异构体位移,超精细场,自旋极化(铁磁性和反铁磁性结构),自旋-轨道耦合,X射线发射和吸收谱,电子能量损失谱计算固体的光学特性
2、费米表面
3、LDA,GGA,meta-GGA,LDA+U,轨道极化
4、中心对称和非中心对称晶格,内置230个空间群
5、图形用户界面和用户指南
6、友好的用户环境W2web (WIEN to WEB)可以很容易的产生和修改输入文件。
7、它还能帮助用户执行各种任务(如电子密度,态密度,等)。

基本功能

•能带和密度态
•电子密度和自旋密度、X射线结构因子
•Baders的“atoms-in-molecule”概念
•总能量、作用力、平衡结构、结构优化、分子动力学
•声子,与K.Parlinski的PHONON程序接口
•电场梯度、异构体位移、超精细场
•自旋极化(铁磁性和反铁磁性结构)、自旋轨道耦合
•X射线发射和吸收谱、电子能量损失谱
•光学性质
•费米面
•LDA、GGA、meta-GGA、LDA+U、轨道极化
•中心对称和非中心对称晶格、230个内置的空间群
•图形用户界面和用户指南

功能模块

•LAPWO:根据给定的电子密度来计算出势;
•LAPW1:计算本征值和波函数;
•LAPW2:根据LAPW1计算出的波函数来计算电子密度;
•LCORE:计算原子区域内的波函数和电子密度;
•MIXER:混合输入输出的是子密度。

版本更新



WIEN2k_14.2



The following updates have been made:
VERSION_14.2: 10.10.2014

SRC:set2D_lapw/ana2D_lapw: (more user-friendly, renaming/management of 2D_initial.struct and some other files); analyse_lapw; clean_lapw; x_lapw: (important bug fix for "x lapw2 -qtl -so"); init_lapw (improved output in batch mode); run_bandplothf (fix for -p without .machines and ambiguity of rename command); x_nmr_lapw

SRC_aim: smaller constant "toler" in rotdef1.f (fixes problems in finding equivalent atoms)

SRC_lapwso: lap_bp.f (!$ local commented), hmsec.F (dimensions in mpi-case)

SRC_lapw0: small fixes for gfortran: mgga_ms.f, pwxad5.f, vxclm2.f, inputpars.f

SRC_lapw1: diagonalization routines need latest scalapack versions. To compile with older versions of mkl (scalapack), you can use -Dold_scalapack.

SRC_lapw5: main1.f (bug fix for units when converting to e/Ang^3)

SRC_lstart: lstart.f and insld.f: It lists now on stdout for each unique atom the resulting core and valence states. This should make it easier for the non-specialists to recognize which orbitals are actually treated as core or valence for each atom.

SRC_mixer: format change in writestruct.f

SRC_nmr: fix for monoclinic CXZ, work for Knigth shifts in progress and improved (but no final solution yet)

SRC_nn: checks and stops with error if 2 atoms are on the same position

SRC_structeditor: replaced tcsh by csh in savestruct.m and showstruct.m

SRC_tetra: tetra.f (fix for broadening with zero broadening parameter, dimensions of TEXT-array, header-format)

SRC_Tmaker: modification to obey F90 standards (no F format)

SRC_trig: aux. programs for w2w have been updated.

SRC_txspec: txspec.f> (fix for out-of-bound ENE(:))

SRC_2DRoptimize: (various improvements in usability, question about c/a values added, input-security, various bug fixes, 2D_initial.struct, arrays out of bound), fixes to fminenefitCOA.f (minimum)

SRC_w2w: updates and small corrections to several wien2wannier files.

SRC_w2web: several improvements: better messages in init_lapw (batch mode), file-editing got a "red" save-butten, the wrong "complex" check after an user-mistake has been removed, structgen accepts "a,0,0" or "a,0,c" lattice parameters for cubic/tetragonal cases; additional optional buttens in several tasks and support for spin-orbit and orbital potentials (dos.pl, optic.pl, band.pl (fix for editing case.in1(c)