[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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