24小时热门版块排行榜

返回列表

【有奖交流】积极回复本帖子，参与交流，就有机会分得作者第七敌法师的 266 个金币，回帖就立即获得 1 个金币，每人有 1 次机会

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

第七敌法师

金虫 (正式写手)

应助: 11 (小学生)
金币: 606.2
帖子: 340
在线: 275.2小时
虫号: 2108806

[交流] 化学键分析软件LOBSTER_COHP新版发布，线上教学

LOBSTER官方网址：https://www.cohp.de/
发展人是德国教授：Richard Dronskowski

这个软件每年都会举办一个Workshop，今年由于疫情原因不得不线上举办，可以通过以下链接进行注册：
https://schmeling.ac.rwth-aachen.de/lobster2020/index.php
时间是：2020年9月9-11日

如果平时有关于LOBSTER的使用问题，我也会在这里解答。
如果咨询的人多，可以考虑建立一个群，把Richard教授直接拉进去，解答各种相关问题。

回复此楼

» 猜你喜欢

读博已经有5人回复
博士申请都是内定的吗？已经有6人回复
之前让一硕士生水了7个发明专利，现在这7个获批发明专利的维护费可从哪儿支出哈？已经有5人回复
博士读完未来一定会好吗已经有29人回复
投稿精细化工已经有4人回复
高职单位投计算机相关的北核或SCI四区期刊推荐，求支招！已经有4人回复
导师想让我从独立一作变成了共一第一已经有9人回复
心脉受损已经有5人回复
Springer期刊投稿求助已经有4人回复
小论文投稿已经有3人回复

» 抢金币啦！回帖就可以得到:
查看全部散金贴

1楼2020-08-06 17:11:46

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

xmlab

银虫 (小有名气)

应助: 0 (幼儿园)
金币: 31
帖子: 88
在线: 107.1小时
虫号: 22076643

★
第七敌法师(金币+1): 谢谢参与

你好，我在使用lobster时遇到下面警告，请问可以怎么消除？尝试修改K点、ISYM、ISMEAR、lobster参数等都无法消除，始终导致charge spilling在30%以上。
谢谢！

WARNING: PAW bands of k-point 0 0 0
WARNING: only fulfill orthonormality with an accuracy of 0.606564
WARNING: If this value deviates too much from zero, please contact the author.
WARNING: PAW bands of k-point 0 0 0
WARNING: only fulfill orthonormality with an accuracy of 0.606563
WARNING: If this value deviates too much from zero, please contact the author.
*WARNING: PAW bands of k-point 0.142857       0       0
WARNING: only fulfill orthonormality with an accuracy of 0.577722
WARNING: If this value deviates too much from zero, please contact the author.
WARNING: PAW bands of k-point 0.142857       0       0
WARNING: only fulfill orthonormality with an accuracy of 0.577719
WARNING: If this value deviates too much from zero, please contact the author.
......
WARNING: PAW bands of k-point -0.142857 -0.142857       0
WARNING: only fulfill orthonormality with an accuracy of 0.577587
WARNING: If this value deviates too much from zero, please contact the author.
***

WARNING: Cannot use the tetrahedron method for k-space integration and must fall
WARNING: back to Gaussian smearing which can take significantly longer. Make
WARNING: sure to use the tetrahedron method whenever applicable.

calculating overlaps...
post-processing projection...
WARNING: 98 of 98 k-points could not be orthonormalized with an accuracy of 1.0E-5.
WARNING: Generally, this is not a critical error. But to help you analyze it,
WARNING: I dumped the band overlap matrices to the file bandOverlaps.lobster.
WARNING: Please check how much they deviate from the identity matrix and decide to
WARNING: use your results only, if you are sure that this is ok.

spillings for spin channel 1
abs. total  spilling:  51.66%
abs. charge spilling:  32.98%

spillings for spin channel 2
abs. total  spilling:  51.64%
abs. charge spilling:  32.98%