做一下投影看看轨道成分
第一步:准备以下文件:
-
POSCAR文件,必须是原胞结构(primitive cell)。以下是MoS2单层结构文件
MoS2-H.POSCAR 1.00000000000000000 3.190406376 0.000000 0.0000000 -1.59520318 2.7629729 0.0000000 0.000000000 0.000000 17.6585355 Mo S 1 2 Direct 0.33333334 0.66666668 0.50000000 0.66666668 0.33333334 0.41170027 0.66666668 0.33333334 0.58829969
-
包含原胞能带路径的KPATH.in文件,可通过vaspkit 302或303产生,也可手动调整能带路径。这里我们选择的MoS2能带路径是从M-K-Gamma。
KPATH for MoS2 20 Line mode Rec 0.0000000 0.5000000 0.0000000 # M 0.3333333 0.3333333 0.0000000 # K 0.3333333 0.3333333 0.0000000 # K 0.0000000 0.0000000 0.0000000 # GAMMA
-
用于静态计算的INCAR文件,并设置LWAVE =.TRUE.,为了避免读取WAVECAR时出现'ERROR! Computed NPLANE= ** != input NPLANE= **'错误,可选择较低的截断能或令PREC=N。INCAR的典型参数为
SYSTEM = MoS2 ISTART = 1 LREAL = F PREC = N LWAVE = .TRUE. LCHARG = F ISMEAR = 0 SIGMA = 0.05 NELM = 60 NELMIN = 6 EDIFF = 1E-08
-
用于产生超胞的变化矩阵TRANSMAT.in文件(可选文件)。我们先看看TRANSMAT.in的格式
Read transformation matrix from the TRANSMAT.in file if it exists. 第一行是注释行 2 0 0 # must be three integers 0 3 0 # must be three integers 0 0 3 # must be three integers
第二行至第四行的整数构成3*3变换矩阵M,超胞晶格基矢A和原胞晶格基矢a满足以下的变换关系:
如果M中非对角元素都为0,则产生的超胞晶格基矢与原胞的平行,这种超胞也是最常见的,也可通过vaspkit-401命令产生。
MoS2原胞属于六角结构,这里我们想产生一个矩形超胞,我们可以通过vaspkit-400命令实现。注意如果TRANSMAT.in不存在时,运行vaspkit-400后变换矩阵M每个元素通过对话框输入,如下图命令所示。否则,直接从TRANSMAT.in文件中读取换矩阵M,这样更方便快捷。
vaspkit -task 400
+---------------------------------------------------------------+
| VASPKIT Version: 1.00.RC (17 Jun. 2019) |
| A Pre- and Post-Processing Program for VASP Code |
| Running VASPKIT Under Command-Line Mode |
+---------------------------------------------------------------+
-->> (01) Reading Structural Parameters from POSCAR File...
Enter the new lattice verctor a in terms of old:
(MUST be three integers, e.g., 1 2 3)
4 0 0
Enter the new lattice verctor b in terms of old:
2 4 0
Enter the new lattice verctor c in terms of old:
0 0 1
+-------------------------- Summary ----------------------------+
The Transformation Matrix P is:
4 0 0
2 4 0
0 0 1
Lattice Constants in New Cell: 12.762 11.052 17.659
Lattice Angles in New Cell: 90.00 90.00 90.00
Total Atoms in New Cell: 48
Volume of New Cell is 16 times of the Old Cell
+---------------------------------------------------------------+
-->> (02) Written SUPERCELL.vasp File
第三步:cp SUPERCELL.vasp POSCAR和cp TRANSMAT TRANSMAT.in(当TRANSMAT.in文件不存在时), 并运行vaspkit-281生成KPOINTS文件;
------------>>
28
+-------------------------- Warm Tips --------------------------+
See some examples in vaspkit/examples/band_unfolding.
Only Support KPOINTS file Generated by VASPKIT.
Please Set LWAVE= .TRUE. in the INCAR file.
+---------------------------------------------------------------+
================== Band-Unfolding ==============================
281) Generate KPOINTS File for Band-Unfolding Calculation
282) Calculate Effective Band Structure
0) Quit
9) Back
------------>>
281
-->> (01) Reading Structural Parameters from POSCAR File...
+---------------------------------------------------------------+
| Selective Dynamics is Activated! |
+---------------------------------------------------------------+
======================= K-Mesh Scheme ==========================
1) Monkhorst-Pack Scheme
2) Gamma Scheme
0) Quit
9) Back
------------->>
2
+-------------------------- Warm Tips --------------------------+
Input Resolution Value to Determine K-Mesh for SCF Calculation:
(Typical Value: 0.02-0.03 is Generally Precise Enough)
------------>>
0.03
Input Resolution Value along K-Path for Band Calculation:
(Typical Value: 0.02-0.04 for DFT and 0.04-0.06 for hybrid DFT)
------------>>
0.03
+---------------------------------------------------------------+
-->> (02) Readin Transformation Matrix from TRANSMAT.in file...
-->> (03) Reading K-Paths From KPATH.in File...
+-------------------------- Summary ----------------------------+
K-Mesh for SCF Calculation: 3 3 1 # 注意这部分根据超胞的倒格矢长度产生
The Number of K-Point along K-Path 1: 21 # 注意这部分根据原胞的倒格矢长度产生
The Number of K-Point along K-Path 2: 43 # 注意这部分根据原胞的倒格矢长度产生
+---------------------------------------------------------------+
第四步:提交vasp作业;
第五步:运行vaspkit-282;
------------>>
282
+-------------------------- Warm Tips --------------------------+
Current Version Only Support the Stardard Version of VASP code.
+---------------------------------------------------------------+
-->> (01) Reading the header information in WAVECAR file...
+--------------------- WAVECAR Header --------------------------+
SPIN = 1
NKPTS = 68
NBANDS = 252
ENCUT = 280.00
Coefficients Precision: Complex*8
Maximum number of G values: GX = 18, GY = 16, GZ = 25
Estimated maximum number of plane-waves: 30159
+---------------------------------------------------------------+
-->> (02) Start to read WAVECAR file, take your time ^.^
Percentage complete: 25.0%
Percentage complete: 50.0%
Percentage complete: 75.0%
Percentage complete: 100.0%
-->> (03) Readin Transformation Matrix from TRANSMAT.in file...
-->> (04) Reading Fermi-Energy from DOSCAR File...
ooooooooo The Fermi Energy will be set to zero eV ooooooooooooooo
-->> (05) Reading KPOINTS_MAPPING_TABLE.in file...
-->> (06) Reading K-Paths From KPATH.in File...
-->> (07) Start to Calculate Effective Band Structure...
Percentage complete: 25.0%
Percentage complete: 50.0%
Percentage complete: 75.0%
Percentage complete: 100.0%
-->> (08) Written EBS.dat File!
-->> (09) Written KLABELS File!
第六步:最后,可以利用vaspkit/examples/band_unfolding/eps_plot.py脚本画图
注意,这个过程只需进行一次静态自洽计算,不需要非自洽取点