ORCA 16384错误

Accelerator

用ORCA试图对一个Ni配合物进行构型优化。首先遇到了SCF不收敛的问题，调整了初始构型和基组之后没能解决，不过看输出文件里在逐渐接近收敛所以索性把maxiter加到200再试。这时在迭代到35圈后报错：
An error has occured in the SCF module
CALLING COMMAND: mpirun -np 8  /home/scicons/orca-3.0.3/orca_scf_mpi /home/liyx/task/ORCA/SM.gbw b
RETURN CODE    : 16384
Check for SCF-logfiles
ORCA finished with an error in the energy calculation

这个错误码是什么意思？应该如何解决？
输入文件如下：

1. ! Opt Freq BLYP D3 GCP(DFT/SVP) ECP{LanL2=Ni,def2-SVP/J} def2-SVP def2-SVP/J VerySlowConv MORead PAL8
   
2. %moinp "SMdone.gbw"
   
3. %scf MaxIter 200 end
   
4. 
   
5. * xyz 2   1
   
6. N  5.820000 0.558000 0.897000
   
7. C  5.623000 -0.294000 -0.193000
   
8. O  4.551000 -0.900000 -0.299000
   
9. C  4.839000 0.447000 1.971000
   
10. H  4.551000 -0.603000 2.035000
    
11. H  5.313000 0.729000 2.914000
    
12. C  6.745000 1.624000 0.890000
    
13. C  6.970000 2.495000 1.880000
    
14. H  7.282000 1.716000 -0.045000
    
15. H  7.705000 3.277000 1.731000
    
16. H  6.473000 2.475000 2.844000
    
17. C  3.584000 1.303000 1.698000
    
18. H  3.267000 1.116000 0.671000
    
19. H  3.811000 2.368000 1.803000
    
20. C  2.436000 0.883000 2.674000
    
21. H  2.708000 1.177000 3.694000
    
22. H  2.336000 -0.204000 2.635000
    
23. C  6.721000 -0.490000 -1.182000
    
24. C  8.070000 -0.596000 -0.805000
    
25. C  6.362000 -0.693000 -2.524000
    
26. C  9.043000 -0.883000 -1.762000
    
27. H  8.358000 -0.481000 0.235000
    
28. C  7.338000 -0.958000 -3.480000
    
29. H  5.314000 -0.641000 -2.803000
    
30. C  8.680000 -1.053000 -3.101000
    
31. H  10.082000 -0.977000 -1.462000
    
32. H  7.056000 -1.096000 -4.520000
    
33. H  9.441000 -1.268000 -3.845000
    
34. C  1.174000 1.566000 2.308000
    
35. H  1.028000 2.548000 2.753000
    
36. C  0.157000 1.153000 1.482000
    
37. C  -1.021000 2.015000 1.296000
    
38. C  0.163000 -0.115000 0.731000
    
39. O  -2.058000 1.698000 0.661000
    
40. O  -0.921000 3.200000 1.844000
    
41. O  -0.862000 -0.675000 0.264000
    
42. O  1.344000 -0.629000 0.551000
    
43. C  -2.031000 4.136000 1.764000
    
44. C  1.540000 -1.843000 -0.241000
    
45. H  -2.205000 4.407000 0.722000
    
46. H  -1.703000 5.001000 2.337000
    
47. H  -2.922000 3.689000 2.209000
    
48. H  0.991000 -1.753000 -1.179000
    
49. H  1.189000 -2.700000 0.337000
    
50. H  2.617000 -1.872000 -0.401000
    
51. Ni  -2.632000 -0.024000 0.072000
    
52. N  -4.438000 -0.021000 0.792000
    
53. N  -3.197000 -1.111000 -1.438000
    
54. C  -5.487000 -0.627000 0.342000
    
55. C  -4.831000 0.728000 2.017000
    
56. C  -4.385000 -1.527000 -1.733000
    
57. C  -2.262000 -1.613000 -2.483000
    
58. C  -5.632000 -1.395000 -0.928000
    
59. O  -6.586000 -0.554000 1.079000
    
60. C  -6.216000 0.128000 2.326000
    
61. H  -4.098000 0.514000 2.796000
    
62. C  -4.857000 2.240000 1.731000
    
63. O  -4.528000 -2.168000 -2.884000
    
64. C  -3.236000 -2.091000 -3.578000
    
65. H  -1.639000 -0.779000 -2.810000
    
66. C  -1.373000 -2.730000 -1.909000
    
67. H  -6.411000 -0.922000 -1.540000
    
68. H  -6.015000 -2.400000 -0.702000
    
69. H  -6.208000 -0.634000 3.109000
    
70. H  -6.994000 0.865000 2.527000
    
71. C  -5.090000 3.070000 2.999000
    
72. H  -3.902000 2.522000 1.281000
    
73. H  -5.645000 2.445000 0.992000
    
74. H  -3.026000 -3.086000 -3.967000
    
75. H  -3.364000 -1.383000 -4.400000
    
76. C  -0.278000 -3.166000 -2.890000
    
77. H  -0.913000 -2.365000 -0.987000
    
78. H  -2.011000 -3.586000 -1.645000
    
79. H  -6.010000 2.746000 3.507000
    
80. H  -4.265000 2.895000 3.703000
    
81. C  -5.197000 4.564000 2.679000
    
82. H  0.381000 -2.313000 -3.100000
    
83. H  -0.721000 -3.464000 -3.852000
    
84. C  0.540000 -4.335000 -2.334000
    
85. H  -4.263000 4.918000 2.226000
    
86. H  -5.991000 4.734000 1.943000
    
87. C  -5.534000 5.440000 3.924000
    
88. H  1.037000 -4.035000 -1.403000
    
89. H  -0.124000 -5.171000 -2.082000
    
90. C  1.601000 -4.880000 -3.337000
    
91. H  -5.700000 6.464000 3.560000
    
92. H  -6.473000 5.091000 4.367000
    
93. C  -4.451000 5.459000 4.951000
    
94. H  2.041000 -5.779000 -2.882000
    
95. H  1.098000 -5.190000 -4.260000
    
96. C  2.690000 -3.906000 -3.640000
    
97. C  -4.596000 4.778000 6.187000
    
98. C  -3.243000 6.171000 4.697000
    
99. C  2.768000 -3.256000 -4.899000
    
100. C  3.678000 -3.615000 -2.655000
     
101. C  -3.586000 4.812000 7.133000
     
102. H  -5.519000 4.243000 6.390000
     
103. C  -2.233000 6.208000 5.641000
     
104. H  -3.133000 6.704000 3.757000
     
105. C  3.790000 -2.362000 -5.168000
     
106. H  2.024000 -3.483000 -5.657000
     
107. C  4.701000 -2.723000 -2.922000
     
108. H  3.630000 -4.120000 -1.695000
     
109. C  -2.396000 5.528000 6.866000
     
110. H  -3.704000 4.300000 8.083000
     
111. H  -1.321000 6.766000 5.451000
     
112. C  4.764000 -2.089000 -4.180000
     
113. H  3.854000 -1.875000 -6.136000
     
114. H  5.461000 -2.517000 -2.175000
     
115. H  -1.609000 5.562000 7.613000
     
116. H  5.570000 -1.394000 -4.396000
     
117. *
     

复制代码

sobereva

赝势和密度拟合基组不撘
所有原子都用def2-SVP就完了

Accelerator

sobereva 发表于 2016-11-20 07:42
赝势和密度拟合基组不撘
所有原子都用def2-SVP就完了

ORCA手册上似乎def2-SVP默认的赝势搭配不含第一过渡系。所以用def2系列基组时Ni不需要使用赝势吗？

我本是个娃娃

Accelerator 发表于 2016-11-20 09:15
ORCA手册上似乎def2-SVP默认的赝势搭配不含第一过渡系。所以用def2系列基组时Ni不需要使用赝势吗？

def2-SVP是全电子基组，何来赝势

Accelerator

我本是个娃娃 发表于 2016-11-20 09:53
def2-SVP是全电子基组，何来赝势

学习了。。抱歉犯了低级错误

Accelerator

去掉ECP之后运行，依然存在报错的情况。例如：
Diagonalization of the overlap matrix:
Smallest eigenvalue                        ... 2.616e-04
Time for diagonalization                   ...    1.089 sec
Threshold for overlap eigenvalues          ... 1.000e-08
Number of eigenvalues below threshold      ... 0

An error has occured in the SCF module
CALLING COMMAND: mpirun -np 8  /home/scicons/orca-3.0.3/orca_scf_mpi /home/liyx/task/ORCA/SM.gbw b
RETURN CODE    : 16384
ABORTING THE RUN
感觉这个错误的出现似乎是随机的，同样的输入文件，多运行几次，有时不出现，有时又会在不同的时候出现。

Accelerator

经过一番尝试后发现可能是输入文件的位置引起的。确保一个目录下只有一个输入文件后再开始运行，目前还没有报16384错误。

sobereva

Accelerator 发表于 2016-11-20 09:15
ORCA手册上似乎def2-SVP默认的赝势搭配不含第一过渡系。所以用def2系列基组时Ni不需要使用赝势吗？

def2-SVP对于第一周期过渡金属是全原子基组，对第五周期开始才是赝势基组

Accelerator

sobereva 发表于 2016-11-20 16:38
def2-SVP对于第一周期过渡金属是全原子基组，对第五周期开始才是赝势基组

好的，谢谢sob老师。