wannier.x提交任务报错

876449830 · 发表于 Post on 2022-9-21 10:43:05

本帖最后由 876449830 于 2022-9-21 15:16 编辑

各位老师，我用vasp544+wannier2.1在第一步自洽结束后，生成wannier.amn、wannier.mmn、wannier.eig文件后，用wannier.x wannier & 命令进行wannier化时报错，报错信息为：wannier90.x: error while loading shared libraries: libmkl_core.so: cannot open shared object file: No such file or directory
这个是没有编译成功嘛？请各位老师指点一下，谢谢！

按照一楼老师指点，配置环境后，又提示如图错误：

abin · 发表于 Post on 2022-9-21 10:56:49

Please set up intel MKL.
Google for details.

876449830 · 发表于 Post on 2022-9-21 15:15:26

abin 发表于 2022-9-21 10:56
Please set up intel MKL.
Google for details.

感谢您的回复！我配置好环境后，重新提交，又报错如下，这个又不知该如何是好了，可否请您再指点一下，谢谢！
Wannier90: Execution started on 21Sep2022 at 15:12:10
Found a mismatch in wannier90.eig
Wanted band : 1 found band : 73
Wanted kpoint: 2 found kpoint: 1

A common cause of this error is using the wrong
number of bands. Check your input files.
If your pseudopotentials have shallow core states remember
to account for these electrons.

Exiting.......
param_read: mismatch in wannier90.eig

abin · 发表于 Post on 2022-9-21 16:19:36

876449830 发表于 2022-9-21 15:15
感谢您的回复！我配置好环境后，重新提交，又报错如下，这个又不知该如何是好了，可否请您再指点一下，谢 ...

A common cause of this error is using the wrong
number of bands. Check your input files.
If your pseudopotentials have shallow core states remember
to account for these electrons.

我就粘贴复制了一下……
别的不懂。

876449830 · 发表于 Post on 2022-9-21 22:13:23

abin 发表于 2022-9-21 16:19
A common cause of this error is using the wrong
number of bands. Check your input files.
If you ...

谢谢您的回复！我再仔细检查一下。

小团子 · 发表于 Post on 2023-11-23 08:34:05

你好，请问报错解决了嘛？我遇到了同样的报错，可否指点一下，报错内容如下：

Wannier90: Execution started on 23Nov2023 at 08:33:51
Found a mismatch in wannier90.eig
Wanted band : 1 found band : 57
Wanted kpoint: 2 found kpoint: 1

A common cause of this error is using the wrong
number of bands. Check your input files.
If your pseudopotentials have shallow core states remember
to account for these electrons.

Exiting.......
param_read: mismatch in wannier90.eig

小团子 · 发表于 Post on 2023-11-23 08:34:47

876449830 发表于 2022-9-21 22:13
谢谢您的回复！我再仔细检查一下。

你好，请问报错解决了嘛？我遇到了同样的报错，可否指点一下，报错内容如下：

Wannier90: Execution started on 23Nov2023 at 08:33:51
Found a mismatch in wannier90.eig
Wanted band : 1 found band : 57
Wanted kpoint: 2 found kpoint: 1

A common cause of this error is using the wrong
number of bands. Check your input files.
If your pseudopotentials have shallow core states remember
to account for these electrons.

Exiting.......
param_read: mismatch in wannier90.eig

876449830 · 发表于 Post on 2023-11-23 08:37:58

小团子发表于 2023-11-23 08:34
你好，请问报错解决了嘛？我遇到了同样的报错，可否指点一下，报错内容如下：

Wannier90: Execution s ...

增加空带数，百分之五十

小团子 · 发表于 Post on 2023-11-23 08:58:48

876449830 发表于 2023-11-23 08:37
增加空带数，百分之五十

抱歉，因为初学wannier不太理解什么意思，是增加exclude_bands的带数嘛？

876449830 · 发表于 Post on 2023-11-23 14:23:47

小团子发表于 2023-11-23 08:58
抱歉，因为初学wannier不太理解什么意思，是增加exclude_bands的带数嘛？

好像是这个

小团子 · 发表于 Post on 2023-11-23 16:53:58

876449830 发表于 2023-11-23 14:23
好像是这个

感谢回复，我再试试

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[VASP] wannier.x提交任务报错