那除了改变smear 或者使用对称性外，有没有其他设置，譬如修改或者增加 input文件里的参数
这个是我计算的out文件的失败信息，最后还是感谢你的帮助..
Ef -5774.728414Ha -1.0679147Ha 5.69E-01 1.0m 695
Ef -5774.679182Ha -1.0186832Ha 1.11E+00 1.0m 696
Ef -5774.280856Ha -0.6203566Ha 2.64E-01 1.0m 697
Ef -5774.271258Ha -0.6107586Ha 3.82E-01 1.0m 698
Ef -5774.345919Ha -0.6854195Ha 5.45E-01 1.0m 699
Ef -5774.446393Ha -0.7858938Ha 6.06E-01 1.0m 700
Error: SCF iterations not converged in 700 iterations
DELTE = -5.000000000000000E-004
Message: SCF not converging. Choose larger smearing value in DMol3 SCF panel
or modify/delete "Occupation Thermal" in the input file.
You may also need to change spin or use symmetry.
Resubmit DMol3.
Message: DMol3 job failed
Error: DMol3 exiting
MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 6 pid 30334 on host p1 to ldom 2 (2)
MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 0 pid 30328 on host p1 to ldom 0 (0)
MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 1 pid 30329 on host p1 to ldom 1 (1)
MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 3 pid 30331 on host p1 to ldom 3 (3)
MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 7 pid 30335 on host p1 to ldom 3 (3)
MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 5 pid 30333 on host p1 to ldom 1 (1)
MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 2 pid 30330 on host p1 to ldom 2 (2)
MPI_CPU_AFFINITY set to CYCLIC, setting affinity of rank 4 pid 30332 on host p1 to ldom 0 (0)
HP-MPI licensed for Accelrys.
Host 0 -- ip 192.168.1.205 -- ranks 0 - 7
host | 0
======|======
0 : SHM
Prot - All Intra-node communication is: SHM
Checked out license feature: MS_dmol_MP [for LSD] (1 copy)
Message: License checkin of MS_dmol successful
MPI Application rank 0 exited before MPI_Finalize() with status 200
Signal Caught: 15
Signal Caught: 15
Signal Caught: 15
Signal Caught: 15
Message: License checkin of M Signal Caught: 15
首先，我建议你提高你的DELTAE，对一个总能量高达-5000Ha的体系要求精度达到5E-4既不现实也没有太多的一样，DELTAE主要取决于你的问题，例如你添加一个空位的能量变化如果大于0.1Ha,那么1E-4量级的要求就没有什么必要。
其次，正如下面所说的：
Message: SCF not converging. Choose larger smearing value in DMol3 SCF panel
or modify/delete "Occupation Thermal" in the input file.
You may also need to change spin or use symmetry.
你可以试试 Occupation Thermal的方法。
最后，SCF中在VASP中有一个参数是可以调节两次迭代电子混合的程度，你可以找找在DMol中有没有这样的参数，提高混合的程度，因为你的体系在SCF中需要的步数似乎很多
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