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标题: 求肋：用VASPKIT计算能带出错 [打印本页]

作者
Author: Ron3319 时间: 2025-1-1 23:44
标题: 求肋：用VASPKIT计算能带出错
我用VASP做结构优化，然后自洽计算得到CHGCAR。计算完成以后，运行VASPKIT的 21功能，处理能带数据，但出了这个error，请问应如何解决？

============================ Band Options =======================
211) Band-Structure
212) Projected Band-Structure of Only-One-Selected Atom
213) Projected Band-Structure of Each Element
214) Projected Band-Structure of Selected Atoms
215) Projected Band-Structure by Element-Weights
216) The Sum of Projected Band for Selected Atoms and Orbitals

0) Quit
9) Back
------------>>
211
-->> (01) Reading Input Parameters From INCAR File.
forrtl: severe (24): end-of-file during read, unit 15, file /project/6005443/twan1/VASP/HER/2/ZnSO/scf/DOS/DOSCAR
Image             PC             Routine          Line       Source
vaspkit          00000000009AF6FB  Unknown             Unknown  Unknown
vaspkit          00000000009E7FF8  Unknown             Unknown  Unknown
vaspkit          0000000000653EF8  read_fermi_energy       159  readdoscar.F90
vaspkit          000000000062F6EB  get_band_                15  writeband.F90
vaspkit          00000000007EDCA7  band_kit_                24  bandkit.F90
vaspkit          00000000006FAEEB  task_                   213  task.F90
vaspkit          00000000005E8B84  mainmenu_                40  mainmenu.F90
vaspkit          00000000006BDC94  MAIN__                   29  main.F90
vaspkit          000000000040A762  Unknown             Unknown  Unknown
libc.so.6       00007F4417652EB0  Unknown             Unknown  Unknown
libc.so.6       00007F4417652F60  __libc_start_main    Unknown  Unknown
vaspkit          000000000040A669  Unknown             Unknown  Unknown

作者
Author: Liu_wd 时间: 2025-1-4 16:45
哥，你这个能带不对吧，我6个原子的DOSCAR都有几百kB了。。。你这53个原子DOSCAR啥也没啊，你INCAR里面还要NEDOS=2001，这个大概率没计算。

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