[CPMD-list] Examples on H2O and Si

[kohsj at ihpc.a-star.edu.sg]

Dear Dr. Kohlmeyer,

With reference to the a/m examples on Prof. Hutters webpage (the "Monday" ones), I encountered the following error termination found in the output files:

 PROGRAM CPMD STARTED AT: Mon May 17 21:31:34 2004
 
  CONTROL| ERROR IN READING INPUT FILE
  THE LAST TWO LINES READ WERE 
   KOHN-SHAM
   MAXSTEP


 PROGRAM STOPS IN SUBROUTINE CONTROL|   [PROC=   0]

This happens when the "Optimize Wavefunction" was replaced with "Kohn-Sham Energies" as was instructed by the tutorial.  The one on Si8 and Si64 terminated at the point of basis set generation:

GENERATE ATOMIC BASIS SET


 PROGRAM STOPS IN SUBROUTINE READ_BASIS| SECTION WAVEFUNCTION [PROC=   0]


The following is a sample of .inp file for the H2O molecule (with bend bonds):

&CPMD
  KOHN-SHAM ENERGIES
  MAXSTEP
  1000
  RHOOUT
  STRUCTURE BONDS ANGLES
&END

&DFT
  NEWCODE
  FUNCTIONAL BLYP
  GC-CUTOFF
  0.1E-06
&END

&SYSTEM
  SYMMETRY
  0
  CELL
  15.0000  1.0  1.0  0  0  0
  CUTOFF
  70.0

&END

&PROPERTIES
DIPOLE MOMENT
&END
 
&ATOMS
*O_SG_BLYP
   LMAX=P
   1 
   7.5000 7.3723 7.4919 

*H_SG_BLYP
   LMAX=S
   2 
   8.9608 8.5133 7.5645 
   6.0392 8.5133 7.5645

&END


Here's a sample file for the Si clusters:

&CPMD
  OPTIMIZE WAVEFUNCTION
  MAXSTEP
  1000
&END


&DFT
  NEWCODE
  FUNCTIONAL BLYP
  GC-CUTOFF
  0.2E-06
&END

&SYSTEM
  SYMMETRY
  1
  CELL
  10.263102 1.0  1.0  0  0  0
  CUTOFF
  12.0
  CHARGE
  0.0

&END

&ATOMS
*Si_SG_BLYP
   LMAX=P
   8
   5.130606      10.263102       5.130606   
  10.263102       5.130606       5.130606   
   5.130606       5.130606       0.000000   
  10.263102      10.263102       0.000000   
   7.696854       2.566248       7.696854   
   2.566248       2.566248       2.566248   
   2.566248       7.696854       7.696854   
   7.696854       7.696854       2.566248   


&END

&BASIS
  PSEUDO AO 2
  0 1

&END


Thanks for your attention :).


Adrian.
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