计算化学公社

标题: 求助HSE06泛函计算三斜晶系能带后如何处理得到能带图？ [打印本页]

作者
Author: 摇摇奶茶 时间: 2023-4-16 00:04
标题: 求助HSE06泛函计算三斜晶系能带后如何处理得到能带图？
各位前辈好！我用HSE06泛函计算三斜晶系能带时，由于无法用vaspkit处理得到高对称点，所以在最后一步非自洽计算中根据High-throughput electronic band structure calculations: Challenges and tools这篇论文选取了高对称点路径：X–Gamma–Y|L–Gamma–Z|N–Gamma–M|R–Gamma。KPOINTS文件如下（1）。在计算结束后，用vaspkit生成能带结构时，显示错误如下（2）。请问各位老师，这个错误是由于vaspkit处理不了三斜晶系结构引起的，还是KPOINTS文件出错了呢？对于三斜晶系的HSE06能带计算结果，应该如何处理得到能带结构和高对称点坐标呢？
（1）KPOINTS:
Automatically generated mesh
27
Reciprocal lattice
0.00000000000000 0.00000000000000 0.00000000000000          1
0.14285714285714 0.00000000000000 0.00000000000000          2
0.28571428571429 0.00000000000000 0.00000000000000          2
0.42857142857143 0.00000000000000 0.00000000000000          2
0.00000000000000 0.50000000000000 0.00000000000000          1
0.14285714285714 0.50000000000000 0.00000000000000          2
0.28571428571429 0.50000000000000 0.00000000000000          2
0.42857142857143 0.50000000000000 0.00000000000000          2
0.00000000000000 0.00000000000000 0.50000000000000          1
0.14285714285714 0.00000000000000 0.50000000000000          2
0.28571428571429 0.00000000000000 0.50000000000000          2
0.42857142857143 0.00000000000000 0.50000000000000          2
0.00000000000000 0.50000000000000 0.50000000000000          1
0.14285714285714 0.50000000000000 0.50000000000000          2
0.28571428571429 0.50000000000000 0.50000000000000          2
0.42857142857143 0.50000000000000 0.50000000000000          2

0.0000000000 -0.500000000 0.0000000000 0  !X
0.0000000000 0.0000000000 0.0000000000 0  !Gamma
0.5000000000 0.0000000000 0.0000000000 0  !Y
0.5000000000  -0.5000000000 0.0000000000 0  !L
0.0000000000 0.0000000000 0.0000000000 0  !Gamma
  -0.5000000000 0.0000000000 0.5000000000 0  !Z
  -0.5000000000  -0.5000000000 0.5000000000 0  !N
0.0000000000 0.0000000000 0.0000000000 0  !Gamma
0.0000000000 0.0000000000 0.5000000000 0  !M
0.0000000000  -0.5000000000 0.5000000000 0  !R
0.0000000000 0.0000000000 0.0000000000 0  !Gamma

（2）vaspkit错误提示：
-->> (02) Reading Fermi-Energy from DOSCAR File...
-->> (03) Reading Structure from POSCAR File...
-->> (04) Reading Energy-Levels From EIGENVAL File...
-->> (05) Reading KPT-Params in the First Line of KPOINTS File...
forrtl: severe (59): list-directed I/O syntax error, unit 22, file /data/home/hse/hse-band/KPOINTS
Image             PC             Routine          Line       Source
vaspkit          000000000092AABB  Unknown             Unknown  Unknown
vaspkit          0000000000964B6B  Unknown             Unknown  Unknown
vaspkit          00000000009633D5  Unknown             Unknown  Unknown
vaspkit          00000000006AC48F  read_kpoint_shift       162  hybridbandkit.F90
vaspkit          000000000063581A  get_band_                20  writeband.F90
vaspkit          00000000006AA9E3  hybrid_band_kit_          37  hybridbandkit.F90
vaspkit          00000000006F6AF6  task_                   236  task.F90
vaspkit          00000000005EF276  mainmenu_                46  mainmenu.F90
vaspkit          00000000006BCB48  MAIN__                   30  main.F90
vaspkit          00000000004085A2  Unknown             Unknown  Unknown
libc-2.17.so    00002AF0872203D5  __libc_start_main    Unknown  Unknown
vaspkit          00000000004084A9  Unknown             Unknown  Unknown

作者
Author: sciwizard 时间: 2023-12-4 21:21
您好，请问您解决这个问题了吗？

作者
Author: shinkon 时间: 2023-12-5 02:36

sciwizard 发表于 2023-12-4 21:21
您好，请问您解决这个问题了吗？

……vaspkit读入杂化泛函能带计算的K点要用vaspkit自己的格式的，你自己生成一个就知道了。

欢迎光临计算化学公社 (http://bbs.keinsci.com/)