[CPMD-list] help
Pinilla Castellanos Carlos
carlospi at estudiantes.fisica.unal.edu.co
Thu Mar 6 15:17:43 CET 2003
hi, all
I trying of optimize the parameter of red in Si, my input file is
&CPMD
RESTART WAVEFUNCTIONS LATEST
OPTIMIZE WAVEFUNCTION
SPLINE
5000
&END
&SYSTEM
SYMMETRY
1
CELL
11.0 1.0 1.0 0.0 0.0 0.0
CUTOFF
40.
SCALE
TESR
4 4 4
&END
&ATOMS
*SI_SGS KLEINMAN-BYLANDER
LMAX=P
8
0.0 0.0 0.0
0.5 0.5 0.0
0.5 0.0 0.5
0.0 0.5 0.5
0.25 0.25 0.25
0.25 0.75 0.75
0.75 0.25 0.75
0.75 0.75 0.25
&END
&DFT
FUNCTIONAL DFT
&END
&END
the result is a=5.6784 Angstrom and the theory the Si parameter is 5.43 A,
how can i better the result parameter?
thanks for your help
Carlos
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