[CPMD-list] no convergenc for wavefunctions optimization

[kdong_bj at sina.com]

Dear Every cpmd user,
 
My system did not reache the convergence afer I had attempted to modify 
several parameter, for example, the cutoff (from 60 to 100), timestep (5 and 
10), maxstep (100 from to 400) 
 
etc. My pseudopotential is Troullier-Martins, for example, C_MT_BLYP, 
H_MT_BLYP, F_MT_BLYP, P_MT_BLYP.
 
My partial input is as follows,
 
&CPMD
OPTIMIZE WAVEFUNCTION
PCG 
MINIMIZE
TIMESTEP
10
CONVERGENCE 
ORBITALS
5.0d-6
RHOOUT
ELECTROSTATIC 
POTENTIAL
ELF
EMASS
600
MAXSTEP
400
&END
 
&DFT
NEWCODE
FUNCTIONAL 
BLYP
&END
 
&SYSTEM
ANGSTROM
SYMMETRY
1
CELL
13.350 
1.0 1.0 0 0 0
CUTOFF
100.0
&END
 
....................
 
The last two lines in my output are as follows,
................. 
 
LINE SEARCH : LAMBDA=.102     PREDICTED ENERGY = -3203.446690004
 399  
7.504E-04   1.807E-06   -3203.446691   -5.417E-06     86.96
 LINE SEARCH : 
LAMBDA=.103     PREDICTED ENERGY = -3203.446695343
 400  7.371E-04   
1.790E-06   -3203.446696   -5.321E-06     87.94
 
.................
 
I don't know the reason, who can give me some suggestions?
 
Best Regards
 
k.dong.

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