[CPMD-list] can't use FIXRHO UPWFN
qfzhang
qfzhang at aphy.iphy.ac.cn
Wed Apr 25 13:51:40 CEST 2007
Hi,dear all!
When I use FIXRHO UPWFN for wavefunction optimazation,it give the error infor
mation that
CPU TIME FOR WAVEFUNCTION INITIALIZATION: 9.84 SECONDS
*** RWFOPT| SIZE OF THE PROGRAM IS 62192/ 151500 kBYTES ***
EWALD| SUM IN REAL SPACE OVER 1* 1* 1 CELLS
DDRHO 1.000000E+00 TOL 5.000000E-05
** Address Error **
End of diagnostics
What's wrong?
the input file is as below:
&CPMD
OPTIMIZE WAVEFUNCTION
FIXRHO UPWFN
&END
&DFT
NEWCODE
FUNCTIONAL BLYP
&END
&SYSTEM
ANGSTROM
SYMMETRY
1
CELL
4.13 1.0 1.0 0 0 0
SCALE S=1
CUTOFF
90.0
KPOINTS MONKHORST-PACK
4 4 4
&END
&ATOMS
......
&END
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