[CPMD-list] slow convergence with ODIIS

[tangxin at student.dlut.edu.cn]

Dear CPMD community
   I want to run an MD to simulate the surface of AlN. So I first optimized the
wavefunction wiht ODIIS + vanderbilt type Psp . But the convergence is too slow.
Should I use some another Keywords in my input ?
   I have read "Slow convergence with surface calculations " in CPMD-list of
2002-August. But I don't know which keyword I should chooce. Could anyone give
me some advice?
  My input and output file for the AlN surface is as follows :
--------------------------------------------------
&CPMD 
OPTIMIZE WAVEFUNCTION 
ODIIS
20
NO_RESET
60
ANDERSON MIXING 
0.2
EMASS
600
COMPRESS WRITE32
MAXSTEP
1500
STRUCTURE BONDS
ELECTROSTATIC POTENTIAL
&END

&SYSTEM
SYMMETRY
0
CELL ABSOLUTE
9.567  11.04702  12.0 0.0 0.0 0.0
ANGSTROM
SURFACE
STATES
175
TESR
2 2 2
CUTOFF
30.0
&END
&ATOMS
*N_ps.uspp BINARY NEWF
 LMAX=P
 36
....................
....................
*Al_ps.uspp BINARY NEWF
LMAX=D
36
........................
........................
&END

&DFT
  NEWCODE
  FUNCTIONAL PW91
  GC-CUTOFF
  0.1e-05
&END
----------------------------------------------------------
 
My output :
==================================================
 643  4.630E-03   5.649E-05    -436.627539    4.279E-04     95.93
 644  4.996E-03   5.930E-05    -436.626737    8.028E-04     95.91
 645  5.303E-03   6.202E-05    -436.626201    5.356E-04     95.94
 646  5.559E-03   6.441E-05    -436.625756    4.444E-04     95.95
 647  5.776E-03   6.598E-05    -436.625659    9.711E-05     96.23
 648  5.958E-03   6.698E-05    -436.625702   -4.266E-05     95.89
 649  6.274E-03   7.201E-05    -436.624829    8.732E-04     96.06
 650  6.523E-03   7.333E-05    -436.624584    2.451E-04     96.64
 651  6.721E-03   7.502E-05    -436.624376    2.077E-04     96.10
 652  6.881E-03   7.579E-05    -436.624471   -9.454E-05     96.06
 653  7.207E-03   8.081E-05    -436.623815    6.551E-04     96.04
 654  7.436E-03   8.186E-05    -436.623584    2.319E-04     96.01
 655  7.602E-03   8.163E-05    -436.624282   -6.986E-04     96.00
 656  8.461E-03   9.133E-05    -436.626897   -2.615E-03     96.04
 657  1.122E-02   1.235E-04    -436.626793    1.043E-04     96.04
 658  1.313E-02   1.549E-04    -436.618192    8.601E-03     96.05
 659  6.498E-03   6.031E-05    -436.635115   -1.692E-02     96.02
=============================================================

                                                    TangXin
                                                         2004.04.14


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