24小时热门版块排行榜

返回列表

当前只显示满足指定条件的回帖，点击这里查看本话题的所有回帖

shan_jin

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 181
帖子: 89
在线: 106.9小时
虫号: 2461239
注册: 2013-05-12
性别: MM
专业: 凝聚态物性 II ：电子结构

[求助] VASP+wannier90 不能生成正常.win文件

已经编译好，而且说明书实例Si已经可以计算，但是在计算超晶格结构时（K-POINT=6X6X1）（计算96个节点，16个原子）
生成了wannier90.win文件，却只有一行
【 num_wann = 96  ! set to NBANDS by VASP】

wannier90.wout
【......
| The b-vectors are chosen automatically                                  |
Exiting.......
kmesh_get_bvector: Not enough bvectors found】

OUTCAR

【Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.

Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.

Subroutine GETGRP returns: Found  6 space group operations
(whereof  6 operations were pure point group operations)
out of a pool of 24 trial point group operations.

The static configuration has the point symmetry C_3v.

Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.

Routine SETGRP: Setting up the symmetry group for a
hexagonal supercell.

Subroutine GETGRP returns: Found  6 space group operations
(whereof  6 operations were pure point group operations)
out of a pool of 24 trial point group operations.

The dynamic configuration has the point symmetry C_3v.
writing wavefunctions
】
因为也是第一次做wannier90函数计算，所以有很多不懂的地方，想要请教各位前辈，我应该如何修改？（输入文件直接就是Si例子的输入文件，没有改过，Si成功了，超晶格就没有成功