Va sp的使用入门.ppt

@Hou Zhufeng October 10th, 2002 晶体的电子结构计算 以fcc结构Al为例： 计算自洽的电荷密度 SYSTEM = Al-fcc ENCUT = 250 ISTART = 0; ICHARG = 2 ISMEAR = -5 PREC = Accurate Automatic generation 0 Monhkorst-Pack 9 9 9 0.0 0.0 0.0 Al-fcc 3.9738 0.0 0.5 0.5 0.5 0.0 0.5 0.5 0.5 0.0 1 Direct 0.0 0.0 0.0 采用VENUS软件来显示电荷密度 /fujioizumi/visualization/VENUS.html 下载、解压后，点击VEND.exe运行 计算完后，要保存CHGCAR和CHG，供后面其他性质的计算 @Hou Zhufeng October 10th, 2002 晶体的电子结构计算 Al-fcc 3.97380000000000 0.000000 0.500000 0.500000 0.500000 0.000000 0.500000 0.500000 0.500000 0.000000 1 Direct 0.000000 0.000000 0.000000 28 28 28 0.94247976946E-02 0.34382926433E-01 0.14673315102E+00 0.42629529153E+00 0.92221925277E+00 …………… Al-fcc_P1_charge / Al / 3.97380000000000 0.000000 0.500000 0.500000 0.500000 0.000000 0.500000 0.500000 0.500000 0.000000 1 Direct 0.000000 0.000000 0.000000 28 28 28 0.94247976946E-02 0.34382926433E-01 0.14673315102E+00 0.42629529153E+00 0.92221925277E+00 …………… CHGCAR rho.vasp @Hou Zhufeng October 10th, 2002 晶体的电子结构计算 @Hou Zhufeng October 10th, 2002 晶体的电子结构计算 @Hou Zhufeng October 10th, 2002 晶体的电子结构计算 @Hou Zhufeng October 10th, 2002 晶体的电子结构计算 计算能带结构 direct lattice vectors reciprocal lattice vectors 0.000000000 1.986900000 1.986900000 -0.251648296 0.251648296 0.251648296 1.986900000 0.000000000 1.986900000 0.251648296 -0.251648296 0.251648296 1.986900000 1.986900000 0.000000000 0.251648296 0.251648296 -0.251648296 把前面计算得到的自洽电荷密度拷贝到当前计算目录下 准备syml，以产生能带计算的k点 BZINTS: Fermi energy: 7.076272; 3.000000 electrons 从自洽计算时得到的OUTCAR中找出基矢和费米能级 X 0.5 0.0 0.5 G 0.0 0.0 0.0 L 0.5 0.5 0.5 W 0.5 0.25 0.75 K 0.375 0.375 0.75 @Hou Zhufeng October 10th, 2002 晶体的电子结构计算 6 20 20 20 10 20 X 0.5 0.0 0.5 G 0.0 0.0 0.0 L 0.5 0.5 0.5 W 0.5 0.25 0.75 K 0.375 0.375 0.75 G 0.0 0.0 0.0 0.00000