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单击此处编辑母版标题样式,单击此处编辑母版文本样式,第二级,第三级,第四级,第五级,*,*,Wien2k,VASP,赝势的代表, wien2k,全势的代表,.,VASP,是基于赝势的方法,即用一个平缓的势代替内部电子和原子的核的势,.,Wien2k,是全电子势的方法,划分电子势的方法,即采用,MT,球的方法,球内采用球斜函数展开,间隙用平面波,.,Wien2k,耗时,但是,更精确,因此预测电子结构,化学键比较准确，当然做其他性质的计算也是很精确的,.,VASP,适合大体系的计算,.,在有足够的资源支持下,而且体系不大,选,Wien2k,反之,选,Vasp.,1,大体系也可采用,Siesta, Atomistix ToolKit(ATK),，,Pwscf,等,可在小木虫获得相关的资料和帮助。,球内部：,原子间：,2,Wien2k,的安装：,Wien2k,只有,Linux,版本，安装比,Material Studio,要复杂。,3,需要安装的数学工具：,因为,wien2k_08,是用,fortran 90,编写的，所以需要安装相应的编译器如,intel fortran,以及数学库,intel mkl,，配置好编译器和库的路径。,/etc/ld.so.conf,中添加,(,还需要看具体路径,),/opt/intel/fce/10.1.018/lib,/opt/intel/cmkl/9.1/lib/em64t,在,/etc/profile,中添加：,PATH=/opt/intel/ fce/10.1.018/bin:$PATH,PATH=/opt/intel/idbe/10.1.018/bin:$PATH,export PATH,MANPATH=/opt/intel/idbe/10.1.018/man:$MANPATH,MANPATH=/opt/intel/fce/10.1.018/man:$MANPATH,export MANPATH,LD_LIBRARY_PATH=/opt/intel/cmkl/9.1 /lib/em64t:$LD_LIBRARY_PATH,LD_LIBRARY_PATH=/opt/intel/fce/10.1.018/lib:$LD_LIBRARY_PATH,export LD_LIBRARY_PATH,INCLUDE=/opt/intel/cmkl/9.1 /include:$INCLUDE,export INCLUDE,IFLPATH=/opt/intel/fce/10.1.018/lib,export IFPATH,MKLPATH=/opt/intel/cmkl/9.1 /lib/em64t,export,MKLPATH,INTEL_LICENSE_FILE=/opt/intel/licenses,export INTEL_LICENSE_FILE,4,编译过程：,gunzip *.gz,解压缩所有的文档,chmod +X ./expand_lapw #,改变属性使,expand_lapw,成为可运行文档。,./expand_lapw,解压缩所有的,lapw,文档,./siteconfig_lapw #,根据自己的系统进行编译配置,5,6,7,Compiler options,: -FR -w -mp1 -prec_div -pad -ip -O3 -xP,LDFLAGS,设置：,-L/opt/intel/cmkl/9.1/lib/em64t -Bstatic -lguide -Bdynamic -lpthread,并行过程的设置：,shared memory,一项选择,y,，接下来选择,y,和,mpif90,。如果为集群，可以选择,n,，,rsh,，,y,和,mpif90,。,RP_LIBS,的设置：,L/opt/intel/cmkl/9.1/lib/em64t/libmkl_scalapack.a L/opt/intel/cmkl/9.1/lib/em64t/libmkl_lapack.a L/opt/intel/cmkl/9.1/lib/em64t/libmkl_em64t.a L/opt/intel/cmkl/9.1/lib/em64t/libguide.a L/opt/intel/fce/10.1.018/lib/libsvml.a L/opt/intel/cmkl/9.1/lib/em64t/libmkl_blacs.a,L/opt/intel/cmkl/9.1/lib/em64t/libmkl_gfortran.a,8,编译,运行接口界面,./w2web,，帐号密码,9,使用：,10,请大家把工作目录设在,/home/msemsi/wien2k/work/,11,12,13,“Save Structure”,“set automatically RMT and continue,editing ”:,Reduce RMTs by 3,%,14,save clean up,15,nn-bondlength factor: 2,16,Number of k-points:,1000,文件管理：,17,计算过程可查看,TiC,.dayfile,18,性能分析（类似于,material studio,中的,analysis,）：,19,电子密度图：,如果有,XCRYSDEN,（需要另外安装）,:,选择,2D-plot,设定分辨率为,100,点,(first line),选择,3,个原子定义一个面,选择矩形区域，并放大,计算电子密度，产生轮廓,选择颜色,晶体结构用球棒模型表示,20,没有,XCRYSDEN,则需要编辑,TiC.in5,-1 -1 0 4 # origin of plot (x,y,z,denominator),-1 3 0 4 # x-end of plot,3 -1 0 4 # y-end of plot,3 2 3 # x,y,z number of shells,100 100 # x, y plotting mesh, choose ratio,similar to x,y length,RHO,ANG VAL NODEBUG,ORTHO,Calculate electron density (x lapw5),Plot output (using rhoplot), after the first preview select a range zmin=-0.5 to zmax=2,21,22,分析态密度谱：,Calculate partial charges (,x lapw2 -qtl).,23,24,25,分析能带结构：,各轨道的共享,26,课后练习（输入结构并计算物性）：,NiAl3N4,215_P-43m, a=0.4436nm,Ni (0, 0, 0);,Al (0.5, 0.5, 0),、,(0.5, 0, 0.5),、,(0, 0.5, 0.5),N (0.25, 0.25, 0.25),、,(0.25, 0.25, 0.75),(0.25, 0.75, 0.25),、,(0.75, 0.25, 0.25),27,Material studio,的,Ontep,模块,28,29,30,31,
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