[CPMD-list] Ref: Examples on H2O and Si
kohsj at ihpc.a-star.edu.sg
kohsj at ihpc.a-star.edu.sg
Wed May 19 10:02:57 CEST 2004
Dear Dr. Kohlmeyer,
I've re-ran the a/m examples by first running the "optimize wavefunction" file and subsequently, running the Kohn-Sham energies file, with the following keywords under the &CPMD section:
&CPMD
RESTART WAVEFUNCTION COORDINATES LATEST
KOHN-SHAM ENERGIES
MAXSTEP
1000
RHOOUT
STRUCTURE BONDS ANGLES
&END
The same termination occurred, as follows:
PROGRAM CPMD STARTED AT: Wed May 19 15:48:16 2004
CONTROL| ERROR IN READING INPUT FILE
THE LAST TWO LINES READ WERE
KOHN-SHAM
MAXSTEP
PROGRAM STOPS IN SUBROUTINE CONTROL| [PROC= 0]
I've run the two sets of programs under the same folder. That is, the "optimize wavefunction" file was run first, with the RESTART.1 and LATEST files created, before the "Kohn-Sham Energies" file was run. The manual mentioned that "POTENTIAL" is required for Kohn-Sham energy calculations, is that what I'm missing here?
My last two questions:
1. In the event of not completely certain of what keywords to use after RESTART, what are the drawbacks of using the keyword "ALL"?
2. Is it possible to incorporate the "optimize wavefunction" and the "Kohn-Sham Energies" into a single run?
Thank you very much for your kind attention.
Adrian.
----- Original Message -----
From: Axel Kohlmeyer <axel.kohlmeyer at theochem.ruhr-uni-bochum.de>
Date: Tuesday, May 18, 2004 3:56 pm
Subject: Re: Examples on H2O and Si
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>
--
=======================================================================
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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