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标题: 请问这种SCF不收敛问题如何解决？ [打印本页]

作者
Author: yiranfengbai 时间: 2019-6-28 15:02
标题: 请问这种SCF不收敛问题如何解决？
使用CASTEP模块优化氧化物晶面时，无论是调整精度（fine到medium）还是增大SCF循环（150到250）或者减小charge（0.5到0.2）都会出现这样的问题，氧化物的磁性设置是正确的，K点和Cutoff也测试过了，应该不会有问题的，请问各位是否遇到这样的问题，是怎么解决的？
  *Warning* max. SCF cycles performed but system has not reached the groundstate.

Current total energy, E    =  -18236.11027804    eV
Current free energy (E-TS)  =  -18236.13927387    eV
(energies not corrected for finite basis set)

NB est. 0K energy (E-0.5TS)    =  -18236.12477595    eV

  ****************************************************************************
  Warning: electronic minimisation did not converge when finding ground state.
  ****************************************************************************

Writing analysis data to Fe2O3_001_.castep_bin

Writing model to Fe2O3_001_.check
Error in geom_get_forces - electronic_minimisation of current_cell failed
Current trace stack:
geom_get_forces
geom_BFGS
geometry_optimise
castep
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 14
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 16
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 17
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 20
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 5
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 12
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 13
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 15
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 18
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 19
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 6
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 10
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 2
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 3
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 7
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 8
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 1
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 4
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 9
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 11
application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0

Last known process information:
===============================
Name: castepexe.exe
Umask: 0002
State: D (disk sleep)
Tgid: 9582
Ngid: 0
Pid: 9582
PPid: 9578
TracerPid: 0
Uid: 1002 1002 1002 1002
Gid: 1003 1003 1003 1003
FDSize: 64
Groups: 1002 1003
VmPeak:    715652 kB
VmSize:    671232 kB
VmLck:          0 kB
VmPin:          0 kB
VmHWM:    382408 kB
VmRSS:    338328 kB
RssAnon:    315988 kB
RssFile:    12432 kB
RssShmem:       9908 kB
VmData:    322928 kB
VmStk:       768 kB
VmExe:    96728 kB
VmLib:    10124 kB
VmPTE:       1092 kB
VmSwap:          0 kB
Threads: 1
SigQ: 0/256454
SigPnd: 0000000000000000
ShdPnd: 0000000000000000
SigBlk: 0000000000000000
SigIgn: 0000000000000000
SigCgt: 00000001800046ae
CapInh: 0000000000000000
CapPrm: 0000000000000000
CapEff: 0000000000000000
CapBnd: 0000001fffffffff
CapAmb: 0000000000000000
Seccomp: 0
Speculation_Store_Bypass: thread vulnerable
Cpus_allowed: 0000,01000001
Cpus_allowed_list: 0,24
Mems_allowed: 00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000000,00000003
Mems_allowed_list: 0-1
voluntary_ctxt_switches: 778
nonvoluntary_ctxt_switches: 6514

作者
Author: yiranfengbai 时间: 2019-6-29 16:06
这个问题解决了，方法是：首先使用最低精度Coarse进行优化，然后在使用高精度进行优化。说到底还是结构不太好优化，该问题应该会常见于磁性氧化物种。

作者
Author: BBH 时间: 2023-9-25 16:01

yiranfengbai 发表于 2019-6-29 16:06
这个问题解决了，方法是：首先使用最低精度Coarse进行优化，然后在使用高精度进行优化。说到底还是结构不太 ...

您好，我想问一下这个首先使用Coarse进行优化是指先把SCF tolerance的精度设置成Coarse吗

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