[CPMD-list] Re: Examples on H2O and Si

[Axel Kohlmeyer]

On Tue, 18 May 2004 kohsj at ihpc.a-star.edu.sg wrote:

AK> Dear Dr. Kohlmeyer,

dear adrian,

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

AK>  PROGRAM CPMD STARTED AT: Mon May 17 21:31:34 2004
AK>  
AK>   CONTROL| ERROR IN READING INPUT FILE
AK>   THE LAST TWO LINES READ WERE 
AK>    KOHN-SHAM
AK>    MAXSTEP
AK> 
AK> 
AK>  PROGRAM STOPS IN SUBROUTINE CONTROL|   [PROC=   0]

AK> 
AK> This happens when the "Optimize Wavefunction" was replaced with
AK> "Kohn-Sham Energies" as was instructed by the tutorial.  The one on

ok, please check the manual. for the kohn-sham energies calculation 
you need to restart from the previously calculated wavefunction, so
you have to add something like 'RESTART COORDINATES WAVEFUNCTION LATEST'.

AK> Si8 and Si64 terminated at the point of basis set generation:
AK> 

AK> GENERATE ATOMIC BASIS SET
AK> 
AK> 
AK>  PROGRAM STOPS IN SUBROUTINE READ_BASIS| SECTION WAVEFUNCTION [PROC=   0]

you are intructing cpmd to build the initial guess from the 
(pseudo)wavefunctions in the pseudopotential files. with the SG
pseudopotential files these do not exist. you have to either use
martins-troullier (or similar) pseudopotentials or delete the 
&BASIS section (which will have cpmd to use a minimal slater basis
to construct the initial guess).


hope this helps,
	axel.


AK> 
AK> The following is a sample of .inp file for the H2O molecule (with bend bonds):
AK> 
AK> &CPMD
AK>   KOHN-SHAM ENERGIES
AK>   MAXSTEP
AK>   1000
AK>   RHOOUT
AK>   STRUCTURE BONDS ANGLES
AK> &END
AK> 
AK> &DFT
AK>   NEWCODE
AK>   FUNCTIONAL BLYP
AK>   GC-CUTOFF
AK>   0.1E-06
AK> &END
AK> 
AK> &SYSTEM
AK>   SYMMETRY
AK>   0
AK>   CELL
AK>   15.0000  1.0  1.0  0  0  0
AK>   CUTOFF
AK>   70.0
AK> 
AK> &END
AK> 
AK> &PROPERTIES
AK> DIPOLE MOMENT
AK> &END
AK>  
AK> &ATOMS
AK> *O_SG_BLYP
AK>    LMAX=P
AK>    1 
AK>    7.5000 7.3723 7.4919 
AK> 
AK> *H_SG_BLYP
AK>    LMAX=S
AK>    2 
AK>    8.9608 8.5133 7.5645 
AK>    6.0392 8.5133 7.5645
AK> 
AK> &END
AK> 
AK> 
AK> Here's a sample file for the Si clusters:
AK> 
AK> &CPMD
AK>   OPTIMIZE WAVEFUNCTION
AK>   MAXSTEP
AK>   1000
AK> &END
AK> 
AK> 
AK> &DFT
AK>   NEWCODE
AK>   FUNCTIONAL BLYP
AK>   GC-CUTOFF
AK>   0.2E-06
AK> &END
AK> 
AK> &SYSTEM
AK>   SYMMETRY
AK>   1
AK>   CELL
AK>   10.263102 1.0  1.0  0  0  0
AK>   CUTOFF
AK>   12.0
AK>   CHARGE
AK>   0.0
AK> 
AK> &END
AK> 
AK> &ATOMS
AK> *Si_SG_BLYP
AK>    LMAX=P
AK>    8
AK>    5.130606      10.263102       5.130606   
AK>   10.263102       5.130606       5.130606   
AK>    5.130606       5.130606       0.000000   
AK>   10.263102      10.263102       0.000000   
AK>    7.696854       2.566248       7.696854   
AK>    2.566248       2.566248       2.566248   
AK>    2.566248       7.696854       7.696854   
AK>    7.696854       7.696854       2.566248   
AK> 
AK> 
AK> &END
AK> 
AK> &BASIS
AK>   PSEUDO AO 2
AK>   0 1
AK> 
AK> &END
AK> 
AK> 
AK> Thanks for your attention :).
AK> 
AK> 
AK> Adrian.
AK> 

-- 


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Dr. Axel Kohlmeyer                        e-mail: axel.kohlmeyer at rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
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