24小时热门版块排行榜

返回列表

【悬赏金币】回答本帖问题，作者Zion Chung将赠送您 20 个金币

Zion Chung

新虫 (初入文坛)

应助: 0 (幼儿园)
金币: 11.7
帖子: 12
在线: 1.4小时
虫号: 33817231
注册: 2023-05-19
专业: 工程热物理相关交叉领域

[求助] 计算过渡态总是失败，显示 QST cycle limit reached

老师们好，我在使用MS中doml3模块进行蒽醌硝化过渡态搜索时遇到错误，求老师们帮助，使用的函数为B3LYP，已经将SCF循环设置为20000，选上了use preconditioner，smearing值改为了0.05，其他值设置均为默认值，文件报错如下：
============================================================================
   Summary of TS calculation
   Energy of reactant          :    -1027.4407252 Ha
   Energy of product          :    -1027.4858760 Ha
   Energy of intermediate    :    -1027.2420674 Ha
   Location of intermediate    :          0.27485
   Energy of reaction          :          -28.332 kcal/mol
=============================================================================

Message: DMol3 job failed
Error: DMol3 exiting
Message: License checkin of MS_dmol successful
Error: Transition state search failed
   QST cycle limit reached
... Calling mpi_abort ...
Errors from parallel task 2:
Error: Transition state search failed
   QST cycle limit reached
... Calling mpi_abort ...
Errors from parallel task 3:
Error: Transition state search failed
   QST cycle limit reached
... Calling mpi_abort ...
Errors from parallel task 4:
Error: Transition state search failed
   QST cycle limit reached
... Calling mpi_abort ...
Errors from parallel task 5:
Error: Transition state search failed
   QST cycle limit reached
... Calling mpi_abort ...
Errors from parallel task 6:
Error: Transition state search failed
   QST cycle limit reached
... Calling mpi_abort ...
Errors from parallel task 7:
Error: Transition state search failed
   QST cycle limit reached
... Calling mpi_abort ...
Errors from parallel task 8:
Error: Transition state search failed
   QST cycle limit reached
... Calling mpi_abort ...
Errors from parallel task 9:
Error: Transition state search failed
   QST cycle limit reached
... Calling mpi_abort ...
Errors from parallel task 10:
Error: Transition state search failed
   QST cycle limit reached
... Calling mpi_abort ...
Errors from parallel task 11:@smutao

回复此楼

» 猜你喜欢

1楼 2024-12-14 11:06:33

已阅回复此楼关注TA 给TA发消息送TA红花 TA的回帖

相关版块跳转我要订阅楼主 Zion Chung 的主题更新

返回列表

不应助 确定回帖应助 (注意：应助才可能被奖励，但不允许灌水，必须填写15个字符以上)

普通表情龙兔虎猫