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huangye2001

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专业: 凝聚态物性 II ：电子结构

[求助] castep 计算声子光谱总是出错

各位大侠：
      我利用castep计算声子光谱总是出错。给出的是结尾部分。具体信息在附件里

                  Number of symmetry operations =       48
      There are no ionic constraints specified or generated for this cell
                  Maximum deviation from symmetry = 0.470732E-14    ANG
            Point group of crystal = 30: Td, -43m, -4 3 m
         Set iprint > 1 for details on symmetry rotations/translations

                     Centre of mass is NOT constrained

                     Number of cell constraints= 5
                     Cell constraints are:  1 1 1 0 0 0

                     External pressure/stress (GPa)
                        0.00000 0.00000 0.00000
                                 0.00000 0.00000
                                          0.00000
Parallel strategy changed for PHONON calculation
   2 K-points are distributed over 2 groups, each containing 4 nodes.
  +---------------- MEMORY AND SCRATCH DISK ESTIMATES PER NODE -----------------+
  |                                                    Memory       Disk |
  | Model and support data                            81.7 MB    196.5 MB |
  | Finite displacement phonon requirements          110.2 MB       48.0 MB |
  |                                              ----------------------------- |
  | Approx. total storage required per node          192.0 MB    244.5 MB |
  |                                                                            |
  | Requirements will fluctuate during execution and may exceed these estimates |
  +-----------------------------------------------------------------------------+
------------------------------------------------------------------------ <-- SCF
SCF loop    Energy          Fermi          Energy gain    Timer <-- SCF
                           energy       per atom       (sec) <-- SCF
------------------------------------------------------------------------ <-- SCF
Initial  -3.28237897E+004  5.15966410E+001                      49.92  <-- SCF
   1  -4.40350499E+004  5.67488395E+000 1.40140752E+002    198.43  <-- SCF
   2  -4.66358196E+004  1.60787171E+000 3.25096218E+001    352.16  <-- SCF
   3  -4.70423530E+004  2.62565629E+000 5.08166688E+000    507.95  <-- SCF
   4  -4.70971544E+004  2.39074548E+000 6.85017569E-001    671.40  <-- SCF
   5  -4.69712204E+004  8.89782787E-001  -1.57417402E+000    842.53  <-- SCF
   6  -4.69726356E+004  7.92754571E-001 1.76893182E-002 1052.65  <-- SCF
   7  -4.69728153E+004  7.21183082E-001 2.24676508E-003 1236.35  <-- SCF
   8  -4.69730123E+004  6.67670987E-001 2.46236483E-003 1463.12  <-- SCF
   9  -4.69730870E+004  7.09469420E-001 9.33584474E-004 1681.63  <-- SCF
   10  -4.69731239E+004  8.27883992E-001 4.60796167E-004 1862.76  <-- SCF
   11  -4.69730999E+004  7.68144409E-001  -2.99894272E-004 2054.61  <-- SCF
   12  -4.69731025E+004  7.68034211E-001 3.31500316E-005 2253.09  <-- SCF
   13  -4.69731024E+004  7.76618198E-001  -1.57548167E-006 2441.98  <-- SCF
   14  -4.69731025E+004  7.77301525E-001 1.47329659E-006 2595.92  <-- SCF
   15  -4.69731026E+004  7.77142812E-001 4.43185813E-007 2723.12  <-- SCF
   16  -4.69731026E+004  7.76965384E-001 2.02806198E-007 2846.33  <-- SCF
   17  -4.69731026E+004  7.77161092E-001 1.36640789E-007 2967.42  <-- SCF
------------------------------------------------------------------------ <-- SCF

Internal Error in secondd_find_dmat_symmetry -- repeated analyses disagree
Please submit a bug report with a copy of your .cell file
Try increasing the precision of the symmetry operations and try again
*** Failure in phonon dynamical matrix symmetry analysis ***
Current trace stack:
secondd_find_dmat_symmetry
phonon_finite_displacement
phonon_force_constant_matrix
phonon_calculate
castep
MPI Application rank 0 exited before MPI_Finalize() with status 1

请问在castep里该如何进行“Try increasing the precision of the symmetry operations”？还有各位大侠是怎么计算声子的？我是在castep里是如何设置的？

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