[CPMD-list] convergence problem on iron porphyrin

[Yong Zhang]

>
>
> what version of CPMD are you using?
> this can have a number of reasons. can you send me your
> inputs, so i can try to reproduce that.


Hi Axel,

I am using cpmd 3.11.1 on BlueGene/L.

wavefunction opt:
#########

&CPMD
  OPTIMIZE WAVEFUNCTION
  PCG
  CONVERGENCE
  1.0e-5 1.0e-4
  LSD
&END

&SYSTEM
  ANGSTROM
  MULTIPLICITY
  5
  SYMMETRY
  0
  CELL
  20.0  1.0  1.0  0  0  0
  CUTOFF
  25.0
  DUAL
  5
&END

&DFT
  NEWCODE
  FUNCTIONAL BLYP
  GC-CUTOFF
  5.0e-6
&END

&ATOMS

*H_VDB_BLYP.psp FORMATTED
   LMAX=S
   12
   3.31669  -2.94334   -.16809
   2.93762   3.31304   -.05977
  -3.31384   2.94309    .22042
  -2.92849  -3.31383    .22766
   4.90231   1.61056    .04513
   5.06326  -1.01897   -.00553
   1.02859   5.04983    .27002
  -1.59946   4.89625    .38278
  -5.03348   1.01638    .55312
  -4.86935  -1.61344    .56109
   -.99586  -5.05269    .33204
   1.62901  -4.89882    .16066

*C_VDB_BLYP.psp FORMATTED
   LMAX=P
   20
   2.81762   -.90741   -.30078
   4.15831   -.42048   -.10975
   4.07679    .91069   -.08405
   2.68646   1.23777   -.26039
    .89704   2.82649   -.15632
    .42262   4.15497    .12858
   -.90781   4.07726    .18562
  -1.24684   2.70101   -.06341
  -2.83315    .90877    .01509
  -4.14547    .41936    .34573
  -4.06234   -.91195    .34981
  -2.69949  -1.23663    .02068
   -.91015  -2.82534   -.08494
   -.40832  -4.15621    .13424
    .92048  -4.07836    .04743
   1.23122  -2.69964   -.22383
   2.50103  -2.22388   -.22696
   2.21409   2.50419   -.15282
  -2.50975   2.22465    .06664
  -2.21889  -2.50376    .06438

*N_VDB_BLYP.psp FORMATTED
   LMAX=P
   4
   1.89556    .11563   -.42853
   -.13402   1.91752   -.31014
  -1.93090   -.11253   -.22157
    .09862  -1.91442   -.34101

*Fe_VDB_BLYP_SEMI.psp FORMATTED
   LMAX=D LOC=S
   1
   -.04966    .00435   -.91339

&END

############

Geo opt:

############

&CPMD
  OPTIMIZE GEOMETRY
  RESTART WAVEFUNCTION COORDINATES LATEST
  PCG

  CONVERGENCE GEOMETRY
  1.0e-3

  MAXSTEP
  200

  LSD
&END

&SYSTEM
  ANGSTROM
  MULTIPLICITY
  5
  SYMMETRY
  0
  CELL
  20.0  1.0  1.0  0  0  0
  CUTOFF
  25.0
  DUAL
  5
&END

&DFT
  NEWCODE
  FUNCTIONAL BLYP
  GC-CUTOFF
  5.0e-6
&END

&ATOMS

*H_VDB_BLYP.psp FORMATTED
   LMAX=S
   12
   3.31669  -2.94334   -.16809
   2.93762   3.31304   -.05977
  -3.31384   2.94309    .22042
  -2.92849  -3.31383    .22766
   4.90231   1.61056    .04513
   5.06326  -1.01897   -.00553
   1.02859   5.04983    .27002
  -1.59946   4.89625    .38278
  -5.03348   1.01638    .55312
  -4.86935  -1.61344    .56109
   -.99586  -5.05269    .33204
   1.62901  -4.89882    .16066

*C_VDB_BLYP.psp FORMATTED
   LMAX=P
   20
   2.81762   -.90741   -.30078
   4.15831   -.42048   -.10975
   4.07679    .91069   -.08405
   2.68646   1.23777   -.26039
    .89704   2.82649   -.15632
    .42262   4.15497    .12858
   -.90781   4.07726    .18562
  -1.24684   2.70101   -.06341
  -2.83315    .90877    .01509
  -4.14547    .41936    .34573
  -4.06234   -.91195    .34981
  -2.69949  -1.23663    .02068
   -.91015  -2.82534   -.08494
   -.40832  -4.15621    .13424
    .92048  -4.07836    .04743
   1.23122  -2.69964   -.22383
   2.50103  -2.22388   -.22696
   2.21409   2.50419   -.15282
  -2.50975   2.22465    .06664
  -2.21889  -2.50376    .06438

*N_VDB_BLYP.psp FORMATTED
   LMAX=P
   4
   1.89556    .11563   -.42853
   -.13402   1.91752   -.31014
  -1.93090   -.11253   -.22157
    .09862  -1.91442   -.34101

*Fe_VDB_BLYP_SEMI.psp FORMATTED
   LMAX=D LOC=S
   1
   -.04966    .00435   -.91339

&END

############
Thanks

Yong
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