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

[Axel Kohlmeyer]

On Sun, 12 Dec 2004, Nevil wrote:

N> Hi everyone:
N>    
N>     I am a beginner of CPMD. I want to use CPMD to simulate the thermal parameters of material.

N>     So I need the physical parameters of material after MD simulation,
N> such as volume (m*3/mol), density (g/mol), lattice parameter, and MSD.

dear nevil,

most of these numbers are _input_. i.e. you have to set the size of
the simulation cell (via CELL), which also implicitely gives you the 
lattice parameter. with the number and weight of the atoms in your
input, you also can similarly calculate the density of your 'material'.
for the mean squared displacement (MSD) you simply follow the instructions
in an introductory molecular dynamics textbook. the coordinates and 
velocities of your atoms are in the TRAJECTORY (in atomic units) and
the TRAJEC.xyz (in angstrom, if requested) files.

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


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

the following output are the supercell and plane wave basis parameters, 
as they were specified in the input file or derived from input parameters.
 

regards,
	axel kohlmeyer.

N>     Is there anyone can help me?
N>     Thank you very much.

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

-- 

=======================================================================
Dr. Axel Kohlmeyer   e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.