[CPMD-list] problems with surface

[artewari]

Hello CPMD friends:


I was trying to do some calculations for a bimetallic model cluster Cu-Rh (36 atoms of Cu and 1 atom of Rh) containing just 2 layers. First I tried to do wavefunction optimization and later, I wanted to put couple of organic molecules over the layer. The input file I used for the calculation is given below this. When I tried to do the wavefunction optimization without using the option "SURFACE", I get an energy value around    -116000 AU and this value was oscillating between -113000 to -117000. The following are three steps of the calculation.


1738  1.859E+00   5.473E-01 -115750.395940   -1.567E+03     10.96
1739  1.263E+00   3.452E-01 -116693.538377   -9.431E+02     11.09
1740  1.837E+00   5.569E-01 -115997.858927    6.957E+02     11.07



When I used the option "SURFACE" in &SYSTEM section, I got an error as: 


 ATOM TYPE=           2  NUM=           5  6.789029586568773E-002
   6.83085362150138        11.3015480061868
 ATOM TYPE=           2  NUM=           6   19.6300540501884
   6.83085362150138        11.3015480061868



 PROGRAM STOPS IN SUBROUTINE  SETSYS| ATOMS ARE VERY CLOSE



Could anyone give some suggestions where I am wrong? I feel that, probably my problem is with cell parameters. I am not sure how to use periodic condition for just 2 layers. Also I want to know if I use the option "SURFACE", is it possible to put molecules like CH2=CH-Cl on top of the surface to study the adsorption?


I would be grateful for any suggestions from any one.


Thanks in advance,


Regards,


Arvi.


My input file I used for calculation is given below.


 &CPMD
    OPTIMIZE WAVEFUNCTION
    ISOLATED MOLECULE
 &END
 &DFT
   FUNCTIONAL BLYP
 &END
 &SYSTEM
  SYMMETRY
  0
  CELL ABSOLUTE
  10.42370400  7.229252    10.42370400   0.0   0.0   0.0
  POINT GROUP
   AUTO
  CUTOFF
  30.
  ANGSTROM
 &END
 &ATOMS
*Rh.fpp KLEINMAN-BYLANDER
 LMAX=D
  1
                  0.000000    0.000000    0.000000
*Cu.fpp KLEINMAN-BYLANDER
 LMAX=D
  36
                  2.620000    0.000000    0.000000
                 -2.620000    0.000000    0.000000
                  0.000000    2.620000    0.000000
                  0.000000   -2.620000    0.000000
                 -5.175926    0.000000    0.000000
                  5.175926    0.000000    0.000000
                  0.000000    5.175926    0.000000
                  0.000000   -5.175926    0.000000
                  2.555926   -2.555926    0.000000
                  2.555926    2.555926    0.000000
                 -2.555926    2.555926    0.000000
                 -2.555926   -2.555926    0.000000
                 -5.111852   -2.555926    0.000000
                 -5.111852    2.555926    0.000000
                  5.111852    2.555926    0.000000
                  5.111852   -2.555926    0.000000
                  2.555926   -5.111852    0.000000
                  2.555926    5.111852    0.000000
                 -2.555926    5.111852    0.000000
                 -2.555926   -5.111852    0.000000
                  1.277963   -1.278963   -1.807313
                  1.277963    1.276963   -1.807313
                 -1.277963    1.276963   -1.807313
                 -1.277963   -1.278963   -1.807313
                  1.277963   -3.833889   -1.807313
                  1.277963    3.833889   -1.807313
                 -1.277963    3.833889   -1.807313
                 -1.277963   -3.833889   -1.807313
                  3.833889   -3.833889   -1.807313
                  3.833889    3.833889   -1.807313
                 -3.833889    3.833889   -1.807313
                 -3.833889   -3.833889   -1.807313
                  3.833889   -1.277963   -1.807313
                  3.833889    1.277963   -1.807313
                 -3.833889    1.277963   -1.807313
                 -3.833889   -1.277963   -1.807313
  CONSTRAINTS
    FIX ATOMS
     37
     1
     2
    ...
    37
  END CONSTRAINTS
 &END



 
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