orca计算单点能出错求助

Synthcat

各位老师：
  小弟用orca计算一个络合物的单点能时报错，求教如何解决？
输入文件：
! PWPB95 D3 def2-QZVPP def2/J def2-QZVPP/C RIJCOSX grid4 gridx4 tightSCF noautostart miniprint nopop
%maxcore  2500
%pal nprocs   28 end
* xyz   0   3
C     -0.95739800    3.45091800    0.10118100
C     -2.20218000    2.84093600    0.08027400
C     -2.28445200    1.42801800    0.04068900
C     -1.06051700    0.71678100    0.02381100
C      0.20666900    2.65875600    0.08569200
C     -3.51521300    0.68461100    0.01835600
C     -1.06045800   -0.71684000   -0.02370200
C     -2.28433500   -1.42817700   -0.04061100
C     -3.51515700   -0.68487000   -0.01831200
C     -2.20194600   -2.84108800   -0.08020300
H     -3.11778700   -3.43571400   -0.09300500
C     -0.95711400   -3.45096800   -0.10108000
C      0.20688700   -2.65871100   -0.08556400
H     -4.45535200    1.23965200    0.03259600
H     -0.86249100    4.53723600    0.13001700
H     -3.11807000    3.43548600    0.09304900
H      1.20236100    3.10736700    0.10025100
H     -4.45525000   -1.23998800   -0.03258100
H     -0.86211800   -4.53727900   -0.12991900
H      1.20261600   -3.10724100   -0.10010700
N      0.14916300    1.33134100    0.05072400
N      0.14927000   -1.33130200   -0.05059100
Ni     1.65386100    0.00008200   -0.00002000
Cl     2.46551600   -0.20120900    2.07112900
Cl     2.46508700    0.20131100   -2.07135600
*


输出的错误信息：
[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 2]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 0]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 18]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 38]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 6]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 8]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 10]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 14]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 54]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 20]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 40]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 4]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 22]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 12]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 30]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 16]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 24]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 34]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 28]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 26]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 46]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 32]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 42]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 36]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 48]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 50]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 44]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 11]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 13]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 29]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 15]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 23]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 25]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 49]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 52]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 47]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 3]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 51]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 33]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 35]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 39]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 45]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 31]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 43]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 17]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 19]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 27]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 5]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 7]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 41]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 21]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 37]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 1]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 9]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 53]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!

[file orca_tools/Tool-Numint/qcfxc.cpp, line 14986, Process 55]: Error: Invalid or unknown value for Exchange in DFT XC-Kernel. Please try using LIBXC instead!


ORCA finished by error termination in SCF
Calling Command: mpirun -np 56  /home/synthcat/orca502/orca_scf_mpi 3A1_sp.gbw b 3A1_sp
[file orca_tools/qcmsg.cpp, line 465]:
  .... aborting the run

牧生

使用Multiwfn （2022.2.14日发布的）生成orca输入文件，选择7，是如下的关键词，没有grid4 gridx4
! PWPB95 D3 def2-QZVPP def2/J def2-QZVPP/C RIJCOSX tightSCF noautostart miniprint nopop

我自己一般用r2SCAN-3c算单点能就觉得足够了
原文的题目 r2SCAN-3c: A “Swiss army knife” composite electronic-structure method，这个瑞士军刀的比喻很洗脑，过目不忘


你的体系有Ni，有可能是因为不支持该元素。

wzkchem5

这个报错是因为TRAH不支持PWPB95，解决方法是用!NoTRAH关掉TRAH
参见https://orcaforum.kofo.mpg.de/viewtopic.php?f=11&t=7703

wzkchem5

牧生 发表于 2022-2-14 14:32
使用Multiwfn （2022.2.14日发布的）生成orca输入文件，选择7，是如下的关键词，没有grid4 gridx4[/backcol ...

和这个毫无关系，报错说的是Invalid or unknown value for Exchange in DFT XC-Kernel，而一个XC kernel是否支持和元素没有丝毫关系，这个和基组不支持之类的问题是两码事。一个XC kernel要么对所有元素都支持，要么对所有元素都不支持。

Synthcat

牧生 发表于 2022-2-14 21:32
使用Multiwfn （2022.2.14日发布的）生成orca输入文件，选择7，是如下的关键词，没有grid4 gridx4[/backcol ...

应该不是这个原因，因为我用同样的关键词算一个单线态的络合物可以正常算，所以我猜测是和三线态有关系。

Synthcat

wzkchem5 发表于 2022-2-14 22:17
这个报错是因为TRAH不支持PWPB95，解决方法是用!NoTRAH关掉TRAH
参见https://orcaforum.kofo.mpg.de/viewt ...

感谢大哥，加了这个关键词后顺利算完了。

sobereva

ORCA最好能在下一个版本里遇到不兼容TRAH的泛函在计算时默认用noTRAH，免得缺乏经验的用户老踩坑

dnlx

刚踩了这个坑。没写NoTRAH的时候，难度较大的开壳层并没有运行TRAH，所以不会出错；但是简单的闭壳层却会运行TRAH而出错。

pikachuupup

刚刚在单点计算时同样踩坑，但我发现加了!NoTRAH后同样报错，后来我把%scf板块中的波函数稳定性测试部分去掉后就能顺利计算了，如果算单点同时进行波函数稳定性测试的，不妨先去掉这一部分试试。

beefly

这个问题好像没有彻底解决。如果用某些双杂化泛函计算解析梯度或者自然轨道，在CPHF之前仍然会出现相同的错误