[CPMD-list] No convergence in wave functions optimization.

[kdong_bj at sina.com]

Dear CPMD Everyone,
 
now I am carrying out wavefunctions optimization, the maxstep was set up to 400, the convergence citerion is 1.0-10(-6), but the 
 
GEMAX in output still oscillates in 1.0-10(-3) and 5.0-10(-4).
 
I have modified the parameters (the cutoff, the emass, the timestep ) for many times, but the convergence is very difficult 
 
to complete. 
 
Now I do not the reasons, my system includes 208 atoms. 
 
my input is as follows:
 
&CPMD
OPTIMIZE WAVEFUNCTION
PCG MINIMIZE
TIMESTEP
10
CONVERGENCE ORBITALS
1.0d-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
60.0
&END
.....................................................................
 
The atomic species include C, H, N, F, P.
 

-------------------------------------------------------------------
ÖÇÄÜÖ÷¶¯·ÀÓù£¬Ê·Éϳ¬ÓÅ»Ýɱ¶¾Èí¼þ( http://d1.sina.com.cn/sina/limeng3/mail_zhuiyu/2008/mail_zhuiyu_20080121.html )

===================================================================
»¹Ã»Âòµ½Æ±Âð£¿ÐÂÀËƱÎñ»¥Öúƽ̨£¬°ïÄã¸ã¶¨£¡£¨http://bbs.bj.sina.com.cn/tableforum/App/index.php?bbsid=143&subid=0&ismain=1£©
-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://cpmd.org/pipermail/cpmd-list/attachments/20080121/75069fb6/attachment.html