[CPMD-list] How to get physical parameters of material from the result of cpmd?

Nevil nevil at fermi.kaist.ac.kr
Sun Dec 12 05:26:32 CET 2004


Hi everyone:
   
    I am a beginner of CPMD. I want to use CPMD to simulate the thermal parameters of material.
    So I need the physical parameters of material after MD simulation, such as volume (m*3/mol), density (g/mol), lattice parameter, and MSD.

    But in the standard output file of CPMD, i just can find the final result of energies.

    I think the following part of ouput is from the restart file before MD simulation. And also it's not enough for the parameters. 
    So how can I get the physical parameters of material from the final result?
    It's a simple question but i can't find solution in cpmd manual.
    Is there anyone can help me?
    Thank you very much.

    ************************** SUPERCELL ***************************
 THIS IS AN ISOLATED SYSTEM CALCULATION 
 POISSON EQUATION SOLVER  :                               HOCKNEY
 COULOMB SMOOTHING RADIUS :                                 0.810
 SYMMETRY:                                           SIMPLE CUBIC
 LATTICE CONSTANT(a.u.):                                 11.33836
 CELL DIMENSION:  11.3384  1.0000  1.0000  0.0000  0.0000  0.0000
 VOLUME(OMEGA IN BOHR^3):                              1457.63994
 LATTICE VECTOR A1(BOHR):           11.3384     0.0000     0.0000
 LATTICE VECTOR A2(BOHR):            0.0000    11.3384     0.0000
 LATTICE VECTOR A3(BOHR):            0.0000     0.0000    11.3384
 RECIP. LAT. VEC. B1(2Pi/BOHR):      0.0882     0.0000     0.0000
 RECIP. LAT. VEC. B2(2Pi/BOHR):      0.0000     0.0882     0.0000
 RECIP. LAT. VEC. B3(2Pi/BOHR):      0.0000     0.0000     0.0882
 REAL SPACE MESH:                    72           72           72
 WAVEFUNCTION CUTOFF(RYDBERG):                           80.00000
 DENSITY CUTOFF(RYDBERG):          (DUAL= 4.00)         320.00000
 NUMBER OF PLANE WAVES FOR WAVEFUNCTION CUTOFF:              8779
 NUMBER OF PLANE WAVES FOR DENSITY CUTOFF:                  70453
 ****************************************************************
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