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[求助] GULP怎样得到声子谱？

SiO2_21A_3d.gin 结尾
library catlow
dispersion 4
0 0 0 to 0 0.5 0
0 0.5 0 to 0 0.5 0.5
0 0.5 0.5 to 0 0 0.5
0 0 0.5 to 0 0 0
output movie arc SiO2_21A_3d
output phonon SiO2_21A_3d
output frc SiO2_21A_3d
output osc SiO2_21A_3d

另外还有
                  GULP Run Status
================================================================================

********************************************************************************
*                      GENERAL UTILITY LATTICE PROGRAM  v3.5                *
*                               Julian Gale                               *
*                   Nanochemistry Research Institute                      *
*          Curtin University of Technology, Western Australia             *
********************************************************************************
*                   Accelrys Materials Studio 5.5 Release                   *
********************************************************************************
*  optimise    - perform optimisation run                                  *
*  conv       - constant volume calculation                               *
*  qok       - running with non charge neutral cell is OK                *
*  preserve_Q - preserve coordinate line charges over species input       *
*  phonon    - calculate phonons for final geometry                      *
*  intensity - calculate phonon eigenvectors and estimate IR intensities *
*  nomodcoord - do not mod input coordinates                               *
*  spatial    - use spatial decomposition algorithm                         *
*  nofrequency  - suppress frequency output after phonon calculation          *
********************************************************************************
* GULP calculation from Materials Studio for SiO2_21A_3d                      *
********************************************************************************

Energy tolerance                :  0.000010000  eV
Gradient norm tolerance       :  0.001000000

Number of iterations          :  40
Energy                         :  -376.200263  eV
Energy change                   :  0  eV
Gradient norm                   :  0.064298

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