[CPMD-list] problem with time2

[Younes Ansari]

Dear cpmd mailing list:
 I have done wavefunction optimization and geometry optimization for 54 atoms of cesium but it took 5 days .
 I want to know if it would be possible to do different MDs by the same condition just by changing the box lenght and temperature with the same wavefunction optimization and geometry optimization. 
 

&CPMD
  OPTIMIZE GEOMETRY
  TEMPCONTROL IONS ELECTRONS        
  500 5
  TIMESTEP
  3
  MAXSTEP
  15000                                                                      
&END                                   
&DFT
  FUNCTIONAL LDA
&END
&SYSTEM                         
  SYMMETRY
    3
  CELL
    19.000001  1.0  1.0  0  0  0
  CUTOFF        
    70.0         
  ANGSTROM
&END  
&ATOMS              
*Cs_q1_LDA                                       
   LMAX=S 
   54                                                                     
     8.678768    2.889793   -0.000047
     5.207254    1.733879   -0.000022
     5.593803    4.433527   -2.439290
     2.122290    3.277609   -2.439270
     2.508839    5.977262   -4.878534
    -0.962673    4.821339   -4.878518
     6.082393    2.966287    3.332072
     2.610878    1.810373    3.332096
     2.997424    4.510019    0.892825
    -0.474089    3.354101    0.892845
    -0.087544    6.053745   -1.546420
    -3.559055    4.897823   -1.546404
     3.486019    3.042776    6.664192
     0.014505    1.886862    6.664216
     0.401046    4.586505    4.224942
    -3.070467    3.430587    4.224962
    -2.683924    6.130224    1.785695
    -6.155436    4.974301    1.785711
     7.417094   -1.042263   -0.892877
     3.945581   -2.198178   -0.892847
     4.332135    0.501470   -3.332122
     0.860623   -0.654450   -3.332095
     1.247176    2.045204   -5.771372
    -2.224335    0.889280   -5.771350
     4.820719   -0.965767    2.439236
     1.349205   -2.121683    2.439266
     1.735755    0.577963   -0.000012
    -1.735757   -0.577957    0.000014
    -1.349207    2.121689   -2.439264
    -4.820718    0.965765   -2.439242
     2.224345   -0.889277    5.771350
    -1.247169   -2.045193    5.771380
    -0.860623    0.654451    3.332099
    -4.332136   -0.501469    3.332125
    -3.945588    2.198169    0.892845
    -7.417099    1.042245    0.892867
     6.155421   -4.974319   -1.785708
     2.683907   -6.130236   -1.785672
     3.070467   -3.430588   -4.224953
    -0.401045   -4.586509   -4.224921
    -0.014487   -1.886854   -6.664210
    -3.485997   -3.042779   -6.664182
     3.559044   -4.897822    1.546399
     0.087531   -6.053739    1.546435
     0.474087   -3.354093   -0.892849
    -2.997425   -4.510014   -0.892817
    -2.610870   -1.810367   -3.332108
    -6.082381   -2.966292   -3.332080
     0.962670   -4.821330    4.878508
    -2.508844   -5.977247    4.878544
    -2.122292   -3.277604    2.439256
    -5.593804   -4.433525    2.439288
    -5.207251   -1.733886   -0.000005
    -8.678762   -2.889811    0.000023
&END                         



		
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