[CPMD-list] 143 steps too long?

Matt wagner mattwagner at hotmail.com
Tue Aug 23 16:23:03 CEST 2005


I am doing  single point calculation for density minimization on BH4, 
cation.   Everything worked fined, but took 143 steps to complete.  Is this 
too long?  Incorrect?  I first used ODIIS and it took more than 1000 steps 
for wavefunction optimization.  When I used PCG Minimizer, that is when I 
got it down to 143 steps.  This was all done using the Vanderbelt 
psuedopotential.  The manual says that steps larger than 100 is to be 
considered slow. Does slow mean inaccurate in this case?  Any suggestions 
would be greatly appreciated.  Below is my input file:


Matt  Wagner
Cleveland State University
Chemistry Dept.
mattwagner at hotmail.com

&CPMD
WAVEFUNCTION OPTIMIZATION
PCG MINIMIZE
TIMESTEP
20
&END

&DFT
FUNCTIONAL PBE
&END

&SYSTEM
SYMMETRY
0
CHARGE
1.0
CELL
  40.0000000    1.0000000    1.0000000    0.0  0.0  0.0
CUTOFF
80
&END

&ATOMS
*H_MT_PBE.psp  KLEINMAN-BYLANDER
  LMAX=S
15
  10.2206634   20.0283459   17.1559610
  10.1261771   16.8725020   17.1559610
  14.6615216   19.6881951   13.7922472
  21.9369701   21.3700520   18.4409753
  22.6928608   16.6268375   21.2566684
  20.3118049   21.1999766   23.9211833
  20.8220312   18.1008245   24.9794303
  16.7780157   17.9118518   24.0912587
  25.9053965   19.3480442   19.8960650
  26.1510610   23.3731625   21.3511547
  24.6959713   19.6692978   25.4707593
  27.9651988   16.6646321   25.4518620
  29.4958776   20.3307022   26.2077528
  29.8738229   20.1228322   23.0141144
  28.0029933   22.7684499   24.5636904
*O_MT_PBE.psp  KLEINMAN-BYLANDER
  LMAX=P
3
  18.9889961   20.7653394   14.0568090
  24.4881013   22.5983745   21.3133602
  26.7179791   16.7024266   24.1101560
*C_MT_PBE.psp  KLEINMAN-BYLANDER
  LMAX=P
9
  13.7166581   18.3464890   17.3071392
  17.8929545   19.7826814   15.8709468
  18.8189207   18.9512016   18.2331054
  17.0614747   18.5165644   20.1039350
  22.2393264   18.6299480   21.2377711
  20.3307022   19.2157633   23.3353679
  24.7904576   19.9527568   21.5212301
  26.0943692   19.2913524   24.0156696
  28.5321169   20.7842367   24.4314095
*N_MT_PBE.psp  KLEINMAN-BYLANDER
  LMAX=P
5
  14.5292407   17.9874409   19.6315033
  11.1277323   18.4220781   16.8158102
  15.3229260   19.2157633   15.5307959
  21.3322575   19.5748115   18.8000234
  17.8929545   18.2142081   22.5416827
&END





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