[CPMD-list] cell parameter

[sanjeev narooka]

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hi all user,
 
i would like to ask some question about cell parameter.a sample input file of cpmd-test is attached.

1-if i would have to simulate 64 molecules of water then should i      increase the cell length and keep the all atom in one unit cell or i must repeat this unit cell in x,y,z direction.

2-atomic coordinates in cpmd run is arbitrary or it must be the same as in real material and should we take the bond length into account also while writing atomic coordinates.

3- should we change the parameter in Goedecker pseudopotential file accordingly our system or it must be used as it is while runnig cpmd.x

4-in Axel kohlmeyer web page of water simulation which is as follows

 TEMPCONTROL IONS
    400.0 50.0

 NOSE IONS MASSIVE
    400.0  2500.0
  NOSE ELECTRONS
    0.02  10000.0

the value after 400.0 (eg 0 50.0 and again in fourth line 2500.0,0.02  10000.0 )stands for what.

the input file is as 

thanking in advance

&CPMD
 LINEAR RESPONSE
&END

&RESP
 NMR FULL
&END

&DFT
 NEWCODE
 FUNCTIONAL BLYP
&END

&SYSTEM
 SCALE
 SYMMETRY
  1
 CELL
   18.64215 1. 1. 0.0 0.0 0.0
 CUTOFF
    70.0
&END

&ATOMS
*O_SG_BLYP
 LMAX=P
 32
 -0.36687   0.51547   0.03858      
  0.04654   0.42373  -0.04132      
 -0.13264   0.09788  -0.49158      
 -0.25283  -0.25274   0.45476      
  0.43036   0.11249  -0.04015      
  0.23774  -0.24561   0.02796      
 -0.28373  -0.34919  -0.26897      
 -0.15847   0.32543  -0.31740      
  0.50630   0.41162   0.27446      
  0.41580  -0.04854   0.19495      
  0.08208  -0.04073  -0.26788      
 -0.08967   0.16763   0.10464      
  0.36541   0.04422  -0.37853      
 -0.24265   0.30156  -0.06024      
  0.00047  -0.24284   0.35250      
  0.09506  -0.55455  -0.36671      
  0.39353  -0.24187  -0.21652      
 -0.42713  -0.05290   0.43525      
 -0.38096   0.41897   0.54761      
  0.37563   0.34558  -0.33718      
  0.11451  -0.45557   0.22547      
  0.17722   0.02419   0.34017      
  0.37501  -0.36704   0.39345      
 -0.35986   0.04083  -0.16910      
 -0.39713  -0.26661   0.19022      
  0.19576  -0.28820  -0.40144      
  0.28723   0.26210   0.22348      
 -0.11113   0.30823   0.31810      
 -0.05683  -0.20771  -0.10124      
  0.11165   0.12286  -0.05824      
 -0.24203  -0.06256   0.05471      
  0.37397   0.38911  -0.07478      
*H_SG_BLYP KLEINMAN-BYLANDER
 LMAX=S
 64
 -0.33036   0.42744   0.01260
 -0.43687   0.52649  -0.02956
  0.04821   0.32692  -0.06064
  0.07111   0.45994  -0.13416
 -0.19998   0.02540  -0.49628
 -0.16229   0.16696  -0.42452
 -0.15541  -0.24373   0.44032
 -0.27038  -0.31065   0.53274
  0.42345   0.21566  -0.04571
  0.50315   0.08669  -0.10635
  0.24104  -0.16838   0.09154
  0.27734  -0.21270  -0.05481
 -0.29597  -0.44288  -0.30877
 -0.22246  -0.35342  -0.19231
 -0.07141   0.38057  -0.33217
 -0.17185   0.30439  -0.21669
  0.43361   0.34407   0.25517
  0.54796   0.43641   0.18698
  0.42338   0.02443   0.12512
  0.45449  -0.13345   0.16167
  0.00557  -0.09032  -0.22263
  0.03667  -0.00765  -0.35092
  0.00120   0.14802   0.06645
 -0.08946   0.19313   0.20159
  0.44473   0.01796  -0.44288
  0.38415  -0.01964  -0.30771
 -0.17018   0.25293   0.00264
 -0.30909   0.22815  -0.07579
  0.01831  -0.31367   0.28970
  0.04909  -0.15944   0.33024
  0.08338  -0.45561  -0.38034
  0.18663  -0.58347  -0.36502
  0.48793  -0.26627  -0.23565
  0.32799  -0.26728  -0.29317
 -0.35933  -0.11956   0.42477
 -0.45229  -0.01660   0.33842
 -0.39877   0.41868   0.45006
 -0.29225   0.37468   0.56028
  0.36945   0.24330  -0.33394
  0.46084   0.37476  -0.39002
  0.11297  -0.49470   0.13648
  0.19937  -0.40306   0.22579
  0.25604  -0.01084   0.28759
  0.20941   0.03418   0.43970
  0.41735  -0.45369   0.37468
  0.44813  -0.30628   0.36818
 -0.34398   0.01399  -0.26427
 -0.29967  -0.00926  -0.10610
 -0.33742  -0.29725   0.25792
 -0.39618  -0.33553   0.11503
  0.24877  -0.29745  -0.48400
  0.16575  -0.19530  -0.38117
  0.23171   0.19934   0.28238
  0.23863   0.35401   0.24424
 -0.08092   0.25840   0.40210
 -0.08356   0.40365   0.31610
 -0.11742  -0.17357  -0.03339
  0.02448  -0.23447  -0.05246
  0.20746   0.11886  -0.04180
  0.09779   0.07429  -0.14676
 -0.29713  -0.10067   0.12577
 -0.17966   0.00788   0.09390
  0.28490   0.40502  -0.03547
  0.36553   0.38939  -0.17630
&END