计算化学公社

标题: 求助大佬：cp2k的能带计算和Multiwfn处理问题 [打印本页]

作者
Author: hbi.trans 时间: 2024-1-2 01:50
标题: 求助大佬：cp2k的能带计算和Multiwfn处理问题
我使用CP2K（32核的电脑）计算了WO3的能带，但是当我使用multiwfn dev分析的时候，总是当我输入cp/2之后，软件就闪退，或者出现如图所示的错误，这是什么原因了？
附上我的输入文件和产生的bs文件。
这种情况不会是我的CP2K编译问题吧。我计算了结构优化，发现也没啥问题，所以不知道怎么回事。

我无法上传我的out文件，说是大小限制。因此我将out文件前380行粘贴在下面，我怀疑是并行没成功，但是我不知道怎么解决这个问题：
DBCSR| CPU Multiplication driver                                        XSMM (U)
DBCSR| Multrec recursion limit                                           512 (U)
DBCSR| Multiplication stack size                                        1000 (D)
DBCSR| Maximum elements for images                                  UNLIMITED (U)
DBCSR| Multiplicative factor virtual images                                  1 (U)
DBCSR| Use multiplication densification                                     T (D)
DBCSR| Multiplication size stacks                                           3 (U)
DBCSR| Use memory pool for CPU allocation                                  F (U)
DBCSR| Number of 3D layers                                              SINGLE (U)
DBCSR| Use MPI memory allocation                                           F (U)
DBCSR| Use RMA algorithm                                                    F (U)
DBCSR| Use Communication thread                                              T (U)
DBCSR| Communication thread load                                           87 (D)
DBCSR| MPI: My process id                                                    0
DBCSR| MPI: Number of processes                                              1
DBCSR| OMP: Current number of threads                                        1
DBCSR| OMP: Max number of threads                                           1
DBCSR| Split modifier for TAS multiplication algorithm                1.0E+00 (U)

  **** **** ******  **  PROGRAM STARTED AT             2024-01-02 02:37:23.267
***** ** ***  *** ** PROGRAM STARTED ON                               Ubuntu
** **** ****** PROGRAM STARTED BY                               user
***** ** ** ** ** PROGRAM PROCESS ID                            2228888
  **** **  *******  **  PROGRAM STARTED IN    /mnt/data1/BIHuan/cp2kvsvasp/dos

CP2K| version string:                                     CP2K version 2023.1
CP2K| source code revision number:                               git:b888bd8
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack cosma xsmm plum
CP2K|          ed2 spglib libvori libbqb
CP2K| is freely available from                         https://www.cp2k.org/
CP2K| Program compiled at          2023年 12月 05日星期二 21:39:31 JST
CP2K| Program compiled on                                              Ubuntu
CP2K| Program compiled for                                              local
CP2K| Data directory path                            /home/user/DFT/cp2k/data
CP2K| Input file name                                                 WO3.inp
DBCSR| CPU Multiplication driver                                        XSMM (U)
DBCSR| Multrec recursion limit                                           512 (U)
DBCSR| Multiplication stack size                                        1000 (D)
DBCSR| Maximum elements for images                                  UNLIMITED (U)
DBCSR| Multiplicative factor virtual images                                  1 (U)
DBCSR| Use multiplication densification                                     T (D)
DBCSR| Multiplication size stacks                                           3 (U)
DBCSR| Use memory pool for CPU allocation                                  F (U)
DBCSR| Number of 3D layers                                              SINGLE (U)
DBCSR| Use MPI memory allocation                                           F (U)
DBCSR| Use RMA algorithm                                                    F (U)
DBCSR| Use Communication thread                                              T (U)
DBCSR| Communication thread load                                           87 (D)
DBCSR| MPI: My process id                                                    0
DBCSR| MPI: Number of processes                                              1
DBCSR| OMP: Current number of threads                                        1
DBCSR| OMP: Max number of threads                                           1
DBCSR| Split modifier for TAS multiplication algorithm                1.0E+00 (U)

  **** **** ******  **  PROGRAM STARTED AT             2024-01-02 02:37:23.267
***** ** ***  *** ** PROGRAM STARTED ON                               Ubuntu
** **** ****** PROGRAM STARTED BY                               user
***** ** ** ** ** PROGRAM PROCESS ID                            2228874
  **** **  *******  **  PROGRAM STARTED IN    /mnt/data1/BIHuan/cp2kvsvasp/dos

CP2K| version string:                                     CP2K version 2023.1
CP2K| source code revision number:                               git:b888bd8
DBCSR| CPU Multiplication driver                                        XSMM (U)
DBCSR| Multrec recursion limit                                           512 (U)
DBCSR| Multiplication stack size                                        1000 (D)
DBCSR| Maximum elements for images                                  UNLIMITED (U)
DBCSR| Multiplicative factor virtual images                                  1 (U)
DBCSR| Use multiplication densification                                     T (D)
DBCSR| Multiplication size stacks                                           3 (U)
DBCSR| Use memory pool for CPU allocation                                  F (U)
DBCSR| Number of 3D layers                                              SINGLE (U)
DBCSR| Use MPI memory allocation                                           F (U)
DBCSR| Use RMA algorithm                                                    F (U)
DBCSR| Use Communication thread                                              T (U)
DBCSR| Communication thread load                                           87 (D)
DBCSR| MPI: My process id                                                    0
DBCSR| MPI: Number of processes                                              1
DBCSR| OMP: Current number of threads                                        1
DBCSR| OMP: Max number of threads                                           1
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack cosma xsmm plum
CP2K|          ed2 spglib libvori libbqb
CP2K| is freely available from                         https://www.cp2k.org/
CP2K| Program compiled at          2023年 12月 05日星期二 21:39:31 JST
CP2K| Program compiled on                                              Ubuntu
CP2K| Program compiled for                                              local
CP2K| Data directory path                            /home/user/DFT/cp2k/data
CP2K| Input file name                                                 WO3.inp
DBCSR| CPU Multiplication driver                                        XSMM (U)
DBCSR| Multrec recursion limit                                           512 (U)
DBCSR| Multiplication stack size                                        1000 (D)
DBCSR| Maximum elements for images                                  UNLIMITED (U)
DBCSR| Multiplicative factor virtual images                                  1 (U)
DBCSR| Use multiplication densification                                     T (D)
DBCSR| Multiplication size stacks                                           3 (U)
DBCSR| Use memory pool for CPU allocation                                  F (U)
DBCSR| Number of 3D layers                                              SINGLE (U)
DBCSR| Use MPI memory allocation                                           F (U)
DBCSR| Use RMA algorithm                                                    F (U)
DBCSR| Use Communication thread                                              T (U)
DBCSR| Communication thread load                                           87 (D)
DBCSR| MPI: My process id                                                    0
DBCSR| MPI: Number of processes                                              1
DBCSR| OMP: Current number of threads                                        1
DBCSR| OMP: Max number of threads                                           1
DBCSR| Split modifier for TAS multiplication algorithm                1.0E+00 (U)

  **** **** ******  **  PROGRAM STARTED AT             2024-01-02 02:37:23.267
***** ** ***  *** ** PROGRAM STARTED ON                               Ubuntu
** **** ****** PROGRAM STARTED BY                               user
***** ** ** ** ** PROGRAM PROCESS ID                            2228880
  **** **  *******  **  PROGRAM STARTED IN    /mnt/data1/BIHuan/cp2kvsvasp/dos

CP2K| version string:                                     CP2K version 2023.1
CP2K| source code revision number:                               git:b888bd8
DBCSR| CPU Multiplication driver                                        XSMM (U)
DBCSR| Multrec recursion limit                                           512 (U)
DBCSR| Multiplication stack size                                        1000 (D)
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack cosma xsmm plum
CP2K|          ed2 spglib libvori libbqb
CP2K| is freely available from                         https://www.cp2k.org/
CP2K| Program compiled at          2023年 12月 05日星期二 21:39:31 JST
CP2K| Program compiled on                                              Ubuntu
CP2K| Program compiled for                                              local
CP2K| Data directory path                            /home/user/DFT/cp2k/data
CP2K| Input file name                                                 WO3.inp
DBCSR| Split modifier for TAS multiplication algorithm                1.0E+00 (U)

DBCSR| CPU Multiplication driver                                        XSMM (U)
DBCSR| Multrec recursion limit                                           512 (U)
DBCSR| Multiplication stack size                                        1000 (D)
DBCSR| Maximum elements for images                                  UNLIMITED (U)
DBCSR| Multiplicative factor virtual images                                  1 (U)
DBCSR| Use multiplication densification                                     T (D)
DBCSR| Multiplication size stacks                                           3 (U)
DBCSR| Use memory pool for CPU allocation                                  F (U)
DBCSR| Number of 3D layers                                              SINGLE (U)
DBCSR| Use MPI memory allocation                                           F (U)
DBCSR| Use RMA algorithm                                                    F (U)
DBCSR| Use Communication thread                                              T (U)
DBCSR| Communication thread load                                           87 (D)
DBCSR| Maximum elements for images                                  UNLIMITED (U)
DBCSR| Multiplicative factor virtual images                                  1 (U)
DBCSR| Use multiplication densification                                     T (D)
DBCSR| Multiplication size stacks                                           3 (U)
DBCSR| Use memory pool for CPU allocation                                  F (U)
DBCSR| Number of 3D layers                                              SINGLE (U)
DBCSR| Use MPI memory allocation                                           F (U)
DBCSR| Use RMA algorithm                                                    F (U)
DBCSR| Use Communication thread                                              T (U)
DBCSR| Communication thread load                                           87 (D)
DBCSR| MPI: My process id                                                    0
DBCSR| MPI: Number of processes                                              1
DBCSR| OMP: Current number of threads                                        1

  **** **** ******  **  PROGRAM STARTED AT             2024-01-02 02:37:23.267
***** ** ***  *** ** PROGRAM STARTED ON                               Ubuntu
** **** ****** PROGRAM STARTED BY                               user
***** ** ** ** ** PROGRAM PROCESS ID                            2228867
  **** **  *******  **  PROGRAM STARTED IN    /mnt/data1/BIHuan/cp2kvsvasp/dos

CP2K| version string:                                     CP2K version 2023.1
CP2K| source code revision number:                               git:b888bd8
DBCSR| MPI: My process id                                                    0
DBCSR| MPI: Number of processes                                              1
DBCSR| OMP: Current number of threads                                        1
DBCSR| OMP: Max number of threads                                           1
DBCSR| OMP: Max number of threads                                           1
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack cosma xsmm plum
CP2K|          ed2 spglib libvori libbqb
CP2K| is freely available from                         https://www.cp2k.org/
CP2K| Program compiled at          2023年 12月 05日星期二 21:39:31 JST
CP2K| Program compiled on                                              Ubuntu
CP2K| Program compiled for                                              local
CP2K| Data directory path                            /home/user/DFT/cp2k/data
CP2K| Input file name                                                 WO3.inp
DBCSR| Split modifier for TAS multiplication algorithm                1.0E+00 (U)

DBCSR| Split modifier for TAS multiplication algorithm                1.0E+00 (U)

  **** **** ******  **  PROGRAM STARTED AT             2024-01-02 02:37:23.267
***** ** ***  *** ** PROGRAM STARTED ON                               Ubuntu
** **** ****** PROGRAM STARTED BY                               user
***** ** ** ** ** PROGRAM PROCESS ID                            2228868
  **** **  *******  **  PROGRAM STARTED IN    /mnt/data1/BIHuan/cp2kvsvasp/dos

CP2K| version string:                                     CP2K version 2023.1
CP2K| source code revision number:                               git:b888bd8
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack cosma xsmm plum
CP2K|          ed2 spglib libvori libbqb
CP2K| is freely available from                         https://www.cp2k.org/
CP2K| Program compiled at          2023年 12月 05日星期二 21:39:31 JST
CP2K| Program compiled on                                              Ubuntu

  **** **** ******  **  PROGRAM STARTED AT             2024-01-02 02:37:23.267
***** ** ***  *** ** PROGRAM STARTED ON                               Ubuntu
** **** ****** PROGRAM STARTED BY                               user
***** ** ** ** ** PROGRAM PROCESS ID                            2228879
  **** **  *******  **  PROGRAM STARTED IN    /mnt/data1/BIHuan/cp2kvsvasp/dos

CP2K| version string:                                     CP2K version 2023.1
CP2K| source code revision number:                               git:b888bd8
CP2K| Program compiled for                                              local
CP2K| Data directory path                            /home/user/DFT/cp2k/data
CP2K| Input file name                                                 WO3.inp
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack cosma xsmm plum
CP2K|          ed2 spglib libvori libbqb
CP2K| is freely available from                         https://www.cp2k.org/
CP2K| Program compiled at          2023年 12月 05日星期二 21:39:31 JST
CP2K| Program compiled on                                              Ubuntu
CP2K| Program compiled for                                              local
CP2K| Data directory path                            /home/user/DFT/cp2k/data
CP2K| Input file name                                                 WO3.inp
DBCSR| CPU Multiplication driver                                        XSMM (U)
DBCSR| Multrec recursion limit                                           512 (U)
DBCSR| Multiplication stack size                                        1000 (D)
DBCSR| Maximum elements for images                                  UNLIMITED (U)
DBCSR| Multiplicative factor virtual images                                  1 (U)
DBCSR| Use multiplication densification                                     T (D)
DBCSR| Multiplication size stacks                                           3 (U)
DBCSR| Use memory pool for CPU allocation                                  F (U)
DBCSR| Number of 3D layers                                              SINGLE (U)
DBCSR| Use MPI memory allocation                                           F (U)
DBCSR| Use RMA algorithm                                                    F (U)
DBCSR| Use Communication thread                                              T (U)
DBCSR| Communication thread load                                           87 (D)
DBCSR| MPI: My process id                                                    0
DBCSR| MPI: Number of processes                                              1
DBCSR| OMP: Current number of threads                                        1
DBCSR| OMP: Max number of threads                                           1
DBCSR| Split modifier for TAS multiplication algorithm                1.0E+00 (U)

  **** **** ******  **  PROGRAM STARTED AT             2024-01-02 02:37:23.267
***** ** ***  *** ** PROGRAM STARTED ON                               Ubuntu
** **** ****** PROGRAM STARTED BY                               user
***** ** ** ** ** PROGRAM PROCESS ID                            2228869
  **** **  *******  **  PROGRAM STARTED IN    /mnt/data1/BIHuan/cp2kvsvasp/dos

CP2K| version string:                                     CP2K version 2023.1
CP2K| source code revision number:                               git:b888bd8
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack cosma xsmm plum
CP2K|          ed2 spglib libvori libbqb
CP2K| is freely available from                         https://www.cp2k.org/
CP2K| Program compiled at          2023年 12月 05日星期二 21:39:31 JST
CP2K| Program compiled on                                              Ubuntu
CP2K| Program compiled for                                              local
CP2K| Data directory path                            /home/user/DFT/cp2k/data
CP2K| Input file name                                                 WO3.inp

DBCSR| CPU Multiplication driver                                        XSMM (U)
DBCSR| Multrec recursion limit                                           512 (U)
DBCSR| Multiplication stack size                                        1000 (D)
DBCSR| Maximum elements for images                                  UNLIMITED (U)
DBCSR| Multiplicative factor virtual images                                  1 (U)
DBCSR| Use multiplication densification                                     T (D)
DBCSR| Multiplication size stacks                                           3 (U)
DBCSR| Use memory pool for CPU allocation                                  F (U)
DBCSR| Number of 3D layers                                              SINGLE (U)
DBCSR| Use MPI memory allocation                                           F (U)
DBCSR| Use RMA algorithm                                                    F (U)
DBCSR| Use Communication thread                                              T (U)
DBCSR| Communication thread load                                           87 (D)
DBCSR| MPI: My process id                                                    0
DBCSR| MPI: Number of processes                                              1

DBCSR| CPU Multiplication driver                                        XSMM (U)
DBCSR| Multrec recursion limit                                           512 (U)
DBCSR| Multiplication stack size                                        1000 (D)
DBCSR| Maximum elements for images                                  UNLIMITED (U)
DBCSR| Multiplicative factor virtual images                                  1 (U)
DBCSR| Use multiplication densification                                     T (D)
DBCSR| Multiplication size stacks                                           3 (U)
DBCSR| Use memory pool for CPU allocation                                  F (U)
DBCSR| Number of 3D layers                                              SINGLE (U)
DBCSR| Use MPI memory allocation                                           F (U)
DBCSR| Use RMA algorithm                                                    F (U)
DBCSR| Use Communication thread                                              T (U)
DBCSR| Communication thread load                                           87 (D)
DBCSR| MPI: My process id                                                    0
DBCSR| MPI: Number of processes                                              1
DBCSR| OMP: Current number of threads                                        1
DBCSR| OMP: Max number of threads                                           1
DBCSR| Split modifier for TAS multiplication algorithm                1.0E+00 (U)

DBCSR| OMP: Current number of threads                                        1
DBCSR| OMP: Max number of threads                                           1
DBCSR| CPU Multiplication driver                                        XSMM (U)
DBCSR| Multrec recursion limit                                           512 (U)
DBCSR| Multiplication stack size                                        1000 (D)
DBCSR| Maximum elements for images                                  UNLIMITED (U)
DBCSR| Multiplicative factor virtual images                                  1 (U)
DBCSR| Use multiplication densification                                     T (D)
DBCSR| Multiplication size stacks                                           3 (U)
DBCSR| Use memory pool for CPU allocation                                  F (U)
DBCSR| Number of 3D layers                                              SINGLE (U)
DBCSR| Use MPI memory allocation                                           F (U)
DBCSR| Use RMA algorithm                                                    F (U)
DBCSR| Use Communication thread                                              T (U)
DBCSR| Communication thread load                                           87 (D)
DBCSR| MPI: My process id                                                    0
DBCSR| Split modifier for TAS multiplication algorithm                1.0E+00 (U)

DBCSR| CPU Multiplication driver                                        XSMM (U)
DBCSR| Multrec recursion limit                                           512 (U)
DBCSR| Multiplication stack size                                        1000 (D)
DBCSR| Maximum elements for images                                  UNLIMITED (U)
DBCSR| Multiplicative factor virtual images                                  1 (U)
DBCSR| Use multiplication densification                                     T (D)
DBCSR| Multiplication size stacks                                           3 (U)
DBCSR| Use memory pool for CPU allocation                                  F (U)
DBCSR| Number of 3D layers                                              SINGLE (U)
DBCSR| Use MPI memory allocation                                           F (U)
DBCSR| Use RMA algorithm                                                    F (U)
DBCSR| Use Communication thread                                              T (U)
DBCSR| Communication thread load                                           87 (D)

  **** **** ******  **  PROGRAM STARTED AT             2024-01-02 02:37:23.267
***** ** ***  *** ** PROGRAM STARTED ON                               Ubuntu
** **** ****** PROGRAM STARTED BY                               user
***** ** ** ** ** PROGRAM PROCESS ID                            2228877
  **** **  *******  **  PROGRAM STARTED IN    /mnt/data1/BIHuan/cp2kvsvasp/dos

CP2K| version string:                                     CP2K version 2023.1
CP2K| source code revision number:                               git:b888bd8
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack cosma xsmm plum
CP2K|          ed2 spglib libvori libbqb
CP2K| is freely available from                         https://www.cp2k.org/
DBCSR| MPI: Number of processes                                              1
DBCSR| OMP: Current number of threads                                        1
DBCSR| OMP: Max number of threads                                           1
DBCSR| Split modifier for TAS multiplication algorithm                1.0E+00 (U)

DBCSR| CPU Multiplication driver                                        XSMM (U)
DBCSR| Multrec recursion limit                                           512 (U)
DBCSR| Multiplication stack size                                        1000 (D)
DBCSR| Maximum elements for images                                  UNLIMITED (U)
DBCSR| Multiplicative factor virtual images                                  1 (U)
DBCSR| Use multiplication densification                                     T (D)
DBCSR| Multiplication size stacks                                           3 (U)
DBCSR| Use memory pool for CPU allocation                                  F (U)
DBCSR| Number of 3D layers                                              SINGLE (U)
DBCSR| Use MPI memory allocation                                           F (U)
DBCSR| Use RMA algorithm                                                    F (U)
DBCSR| Use Communication thread                                              T (U)
DBCSR| Communication thread load                                           87 (D)
DBCSR| MPI: My process id                                                    0
DBCSR| MPI: Number of processes                                              1
DBCSR| OMP: Current number of threads                                        1
DBCSR| OMP: Max number of threads                                           1

  **** **** ******  **  PROGRAM STARTED AT             2024-01-02 02:37:23.267
***** ** ***  *** ** PROGRAM STARTED ON                               Ubuntu
** **** ****** PROGRAM STARTED BY                               user
***** ** ** ** ** PROGRAM PROCESS ID                            2228872
  **** **  *******  **  PROGRAM STARTED IN    /mnt/data1/BIHuan/cp2kvsvasp/dos

CP2K| version string:                                     CP2K version 2023.1
CP2K| source code revision number:                               git:b888bd8
CP2K| cp2kflags: omp libint fftw3 libxc elpa parallel scalapack cosma xsmm plum
CP2K|          ed2 spglib libvori libbqb
CP2K| is freely available from                         https://www.cp2k.org/
CP2K| Program compiled at          2023年 12月 05日星期二 21:39:31 JST
CP2K| Program compiled on                                              Ubuntu
CP2K| Program compiled for                                              local
CP2K| Data directory path                            /home/user/DFT/cp2k/data
CP2K| Input file name                                                 WO3.inp
DBCSR| MPI: My process id                                                    0
DBCSR| MPI: Number of processes                                              1
DBCSR| OMP: Current number of threads                                        1
DBCSR| OMP: Max number of threads                                           1
DBCSR| Split modifier for TAS multiplication algorithm                1.0E+00 (U)

作者
Author: sobereva 时间: 2024-1-2 04:05
绝对不要说什么multiwfn dev，自觉说清楚程序版本，对于开发版说清楚更新日期。写成multiwfn dev谁知道是什么东西
下载页面提示得非常清楚
(, 下载次数 Times of downloads: 26)

(, 下载次数 Times of downloads: 11)
(, 下载次数 Times of downloads: 5)

用你的输入文件跑完了，Multiwfn绘制能带毫无问题

计算之前把当前目录下同名的bs文件删掉，省得每次计算往里续写，弄得内容乱七八糟

作者
Author: hbi.trans 时间: 2024-1-2 19:55

sobereva 发表于 2024-1-2 04:05
绝对不要说什么multiwfn dev，自觉说清楚程序版本，对于开发版说清楚更新日期。写成multiwfn d ...

太感谢了

作者
Author: 1138711019 时间: 2024-1-3 14:56

sobereva 发表于 2024-1-2 04:05
绝对不要说什么multiwfn dev，自觉说清楚程序版本，对于开发版说清楚更新日期。写成multiwfn d ...

借楼问一下老师，我最近用cp2k计算了ZnO的能带，输出顺利结束，得到了bs文件，但是用Multiwfn处理获取能带图时闪退了。
使用的Multiwfn版本是2024.1.03刚下载的，我看程序已经读取并输出了BS_info.txt 、BS_occ.txt 、BS_vir.txt三个文件。
并在载入这三个文件后就闪退了，不知道是哪里出了问题？
报错如下：
Basic information of band structure has been exported to BS_info.txt in current folder
Occupied and virtual levels of all k-points involved in band structure map have been written to BS_occ.txt and BS_vir.txt, respectively

Now enter the interface of plotting band structure map

Loading BS_info.txt...
Loading BS_occ.txt and BS_vir.txt...

K-point index of HOCO:  201
K-point index of LUCO:  201

Energy of HOCO: 3.619019 eV
Energy of LUCO: 4.380919 eV
Band gap (direct): 0.761900 eV
forrtl: severe (66): output statement overflows record, unit -5, file Internal List-Directed Write
Image             PC             Routine          Line       Source
Multiwfn.exe    00007FF7BEA7FD7E  Unknown             Unknown  Unknown
Multiwfn.exe    00007FF7BEA7EC0A  Unknown             Unknown  Unknown
Multiwfn.exe    00007FF7BE5422B4  Unknown             Unknown  Unknown
Multiwfn.exe    00007FF7BE53DE04  Unknown             Unknown  Unknown
Multiwfn.exe    00007FF7BE50904E  Unknown             Unknown  Unknown
Multiwfn.exe    00007FF7BE54ECE7  Unknown             Unknown  Unknown
Multiwfn.exe    00007FF7BE466273  Unknown             Unknown  Unknown
Multiwfn.exe    00007FF7BF3E137B  Unknown             Unknown  Unknown
Multiwfn.exe    00007FF7BF6F6BD0  Unknown             Unknown  Unknown
KERNEL32.DLL    00007FFB8130257D  Unknown             Unknown  Unknown
ntdll.dll       00007FFB8212AA58  Unknown             Unknown  Unknown

作者
Author: sobereva 时间: 2024-1-4 10:34

1138711019 发表于 2024-1-3 14:56
借楼问一下老师，我最近用cp2k计算了ZnO的能带，输出顺利结束，得到了bs文件，但是用Multiwfn处理获取能 ...

没bs文件、CP2K输入文件没法判断

作者
Author: 1138711019 时间: 2024-1-4 11:00

sobereva 发表于 2024-1-4 10:34
没bs文件、CP2K输入文件没法判断

就是用的上面的WO3.bs也闪退，然后我测试了ZnO好一些，发现输入文件里&BAND_STRUCTURE 下面写了 ADDED_MOS XX 关键词后就有几率会出现闪退，没有写就可以正常输出并处理。
但也有时候Multiwfn会提示， There is no virtual level 需要添加 ADDED_MOS XX 关键词，
然后添加了反而闪退，不知道是怎回事呢。

作者
Author: sobereva 时间: 2024-1-4 11:02

1138711019 发表于 2024-1-4 11:00
就是用的上面的WO3.bs也闪退，然后我测试了ZnO好一些，发现输入文件里&BAND_STRUCTURE 下面写了 A ...

如果我在2L上传的bs文件在你那也没法绘制，是你那里Multiwfn运行的问题。我这里用Multiwfn官网上最新版本绘制毫无问题

启动Multiwfn后载入我那个bs文件并作图，所有信息在以下附件里都体现了，能带图直接就能蹦出来
(, 下载次数 Times of downloads: 9)

作者
Author: 1138711019 时间: 2024-1-4 11:09

sobereva 发表于 2024-1-4 11:02
如果我在2L上传的bs文件在你那也没法绘制，是你那里Multiwfn运行的问题。我这里用Multiwfn官网上最新版本 ...

我也怀疑是不是我这边Multiwfn运行的问题

，还下了最新的版本。
用的是win64的exe来绘制，无论是命令行还是直接运行载入文件，或者直接拖动bs文件到exe，都会这样闪退。

作者
Author: sobereva 时间: 2024-1-4 11:16

1138711019 发表于 2024-1-4 11:09
我也怀疑是不是我这边Multiwfn运行的问题，还下了最新的版本。
用的是win64的exe来绘制，无论是命令 ...

换个机子再试

作者
Author: sobereva 时间: 2024-1-4 11:19

1138711019 发表于 2024-1-4 11:00
就是用的上面的WO3.bs也闪退，然后我测试了ZnO好一些，发现输入文件里&BAND_STRUCTURE 下面写了 A ...

你的第二个bs文件是正确的，我这里可以正常绘制

(, 下载次数 Times of downloads: 24)

作者
Author: 1138711019 时间: 2024-1-4 11:26

sobereva 发表于 2024-1-4 11:19
你的第二个bs文件是正确的，我这里可以正常绘制

就是加了 ADDED_MOS XX 关键词就绘制不出来了，我看上面WO3算例也是有加这个关键词的。

作者
Author: 1138711019 时间: 2024-1-4 11:29

sobereva 发表于 2024-1-4 11:19
你的第二个bs文件是正确的，我这里可以正常绘制

闪退之后会生成BS_occ.txt和BS_vir.txt，但没有BS_info.txt
其中BS_vir.txt文件上面有一大段空白，不知道是不是这个影响了程序。

作者
Author: sobereva 时间: 2024-1-5 10:20

1138711019 发表于 2024-1-4 11:26
就是加了 ADDED_MOS XX 关键词就绘制不出来了，我看上面WO3算例也是有加这个关键词的。

前面反复说过，CP2K计算之前先把bs文件清干净

作者
Author: 1138711019 时间: 2024-1-5 13:05

sobereva 发表于 2024-1-5 10:20
前面反复说过，CP2K计算之前先把bs文件清干净

是的，就是这个问题，得把bs文件清空。

欢迎光临计算化学公社 (http://bbs.keinsci.com/)