[CPMD-list] MD calculation on yttrium complex

[Yi LUO]

Hi, Dear all,

  I performed CPMD calcualtion on Yttrium organometallic complex and found 
that the structure goes wrong after step 10. Is the pseudopotential or input 
parameters improper?

The part of trajectory and input file are listed below

----------------Trajectory from step 9 to 10---------------
 STEP: 9
 C      9.297037      7.280430      8.751986
 C      4.999977      7.187708      7.582762
 C      5.652899      6.528303      8.682656
 C      6.457977      5.469693      8.157168
 C      6.327136      5.488611      6.721794
 C      5.412397      6.541073      6.372359
 C      7.199651     10.478912      8.053494
 C      6.712432     10.546536      6.796620
 H      9.311497      8.296922      9.206206
 H      9.371549      6.572217      9.581311
 H      8.225796     10.759910      8.281803
 H      6.557114     10.233492      8.899098
 H      7.332934     10.875691      5.965852
 H      5.665916     10.346415      6.580317
 H      5.040147      6.749881      5.385849
 H      6.719489      4.746676      6.050697
 H      4.217106      7.919263      7.671291
 H      5.479168      6.726535      9.724913
 H      6.952505      4.708279      8.732051
 H     10.044022      7.493483      6.206899
 H     11.028558      5.664133      7.344799
 H     11.813121      7.994921      7.696520
Si     10.655019      7.090159      7.501277
 Y      7.544115      7.647723      7.322784
 24
 STEP: 10
 C  NaN           NaN           NaN
 C  NaN           NaN           NaN
 C  NaN           NaN           NaN
 C  NaN           NaN           NaN
 C  NaN           NaN           NaN
 C  NaN           NaN           NaN
 C  NaN           NaN           NaN
 C  NaN           NaN           NaN
 H  NaN           NaN           NaN
 H  NaN           NaN           NaN
 H  NaN           NaN           NaN
 H  NaN           NaN           NaN
 H  NaN           NaN           NaN
 H  NaN           NaN           NaN
 H  NaN           NaN           NaN
 H  NaN           NaN           NaN
 H  NaN           NaN           NaN
 H  NaN           NaN           NaN
 H  NaN           NaN           NaN
 H  NaN           NaN           NaN
 H  NaN           NaN           NaN
 H  NaN           NaN           NaN
Si  NaN           NaN           NaN
 Y  NaN           NaN           NaN
=============================
----------------------input file---------------------
&INFO
  This is a test job for the coordination-complex CpYCH2SiH3_ethyl.
$END

&CPMD
  MOLECULAR DYNAMICS
  restart accumulators wavefunction coordinates velocities cell
  restart nosec nosep nosee
  restart latest
  quench bo
  ODIIS
   5
  MAXSTEP
   10000
  STORE
   5000
  TIMESTEP
   5.0
  EMASS
   400.0
  COMPRESS WRITE32
  TRAJECTORY XYZ
&END

&DFT
   FUNCTIONAL PBE
   GC-CUTOFF
   1.0D-06
&END

&VDW
  VDW CORRECTION
   1
   C6  1 1 -216.9850 6.57936 2.9688
&END

&SYSTEM
  ENERGY PROFILE
  SYMMETRY
  0
  CELL
   15.000  1.0  1.0  0.0  0.0  0.0
  CUTOFF
   70.0
  ANGSTROM
&END

&ATOMS
Carbon
*C_MT_BLYP KLEINMAN-BYLANDER RAGGIO=1.0
   LMAX=P LOC=P
   8
                   1.72984600    0.14385400    1.31715100
                  -2.56695600    0.05232300    0.14931700
                  -1.91348800   -0.60743300    1.24987800
                  -1.10808400   -1.66659100    0.72409200
                  -1.23880300   -1.64757300   -0.71223600
                  -2.15416900   -0.59464000   -1.06190100
                  -0.36793200    3.34166900    0.61872600
                  -0.85418700    3.40925500   -0.63566200

Hydrogen
*H_GIA_BLYP RAGGIO=1.0
   LMAX=S LOC=S
   14
                   1.74249800    1.16161900    1.77077600
                   1.80535500   -0.56461700    2.14862200
                   0.65992100    3.62181900    0.84766900
                  -1.01039600    3.09431800    1.46533200
                  -0.23273400    3.73788200   -1.46833700
                  -1.90141500    3.20799800   -0.85281900
                  -2.52632153   -0.38850838   -2.04369133
                  -0.85018873   -2.38782324   -1.37999983
                  -3.34886704    0.77735850    0.23785307
                  -2.08848006   -0.41194955    2.28721305
                  -0.61869660   -2.42681290    1.29633551
                   2.48053531    0.35217081   -1.21066522
                   3.45829532   -1.46056541   -0.08773529
                   4.23636349    0.85054897    0.26096414

Silicon
*Si_MT_BLYP.psp RAGGIO=1.0
    LMAX=P LOC=P
    1
    3.08798200   -0.04643900    0.06723100

Yttrium
*Y_MT_HCTH_SEMI.psp RAGGIO=1.0
   LMAX=P LOC=P
   1
   -0.02312600    0.51114600   -0.11089100

&END

=============================

In addition, does anybody know the source of ref. 73 mentioned in the online 
manual? (related to VDW CORRECTION parameters). Also, I only found one kind 
of pseudopotential (Y_MT_HCTH_SEMI.psp) or Yttrium from CPMD webpage. Does 
anybody succceded in the MD calculation of yttrium organometallic complex?

I would be very appreciated for your any comments on this matter.

Regards
Luo

-------------- next part --------------
An HTML attachment was scrubbed...
URL: http://cpmd.org/pipermail/cpmd-list/attachments/20060615/51a5c6c9/attachment.html