CPMD input

Matt W MattWa... at gmail.com
Mon Dec 2 20:03:50 CET 2013


There is a thread, unhelpfully, titled "Example input" that discusses this 
somewhat - search for "noisy_gamma" and it should appear.

I'd also be very interested in updates on how to use this method. 
Particularly how to reorthogonalize the wavefunctions every one in a while.

Matt

On Monday, December 2, 2013 6:41:28 PM UTC, Kaye wrote:
>
> Hi,
> I am unsuccessfully trying to use CPMD as explained in this paper: http://
> arxiv.org/pdf/1201.5945.pdf.
>
> Here is my input:
>
> &GLOBAL
>  PROJECT Methanol
>  RUN_TYPE MD
>  PRINT_LEVEL LOW
> &END GLOBAL
>
> &FORCE_EVAL
>  &DFT
>  BASIS_SET_FILE_NAME /BASIS_SET_ALL
>  POTENTIAL_FILE_NAME /home/POTENTIAL_QS
>  &MGRID
>  CUTOFF 280
>  REL_CUTOFF 40
>  NGRIDS 5
>  &END
>  &SCF
>  SCF_GUESS ATOMIC
>  MAX_SCF 200
>  &OT
>  MINIMIZER DIIS
>  PRECONDITIONER FULL_SINGLE_INVERSE
>  &END
>  &PRINT
>  &RESTART
>  &EACH
>  MD 0
>  &END
>  &END
>  &END
>  &END
>  &XC
>  &XC_FUNCTIONAL BLYP
>  &END
>  &XC_GRID
>  XC_DERIV NN10_SMOOTH
>  XC_SMOOTH_RHO NN10
>  &END
>  &END
>  &END
>
>  &SUBSYS
>  &CELL
>  ABC 10.0 10.0 10.0
>  &END
>  &COORD
> H 0.84754 0.03474 1.03453
> C 0.35048 0.00675 0.06084
> H 0.63507 0.89276 -0.52006
> H 0.66294 -0.89338 -0.48283
> O -1.01083 -0.00823 0.36439
> H -1.48520 -0.03263 -0.45685
>  &END
>  &KIND H
>  BASIS_SET DZVP-MOLOPT-SR-GTH
>  POTENTIAL GTH-BLYP-q1
>  &END
>  &KIND O
>  BASIS_SET DZVP-MOLOPT-SR-GTH
>  POTENTIAL GTH-BLYP-q6
>  &END
>  &KIND C
>  BASIS_SET DZVP-MOLOPT-SR-GTH
>  POTENTIAL GTH-BLYP-q4
>  &END
>  &END
> &END
>
> &MOTION
>  &MD
>   ENSEMBLE NVT
>   &LANGEVIN
>     GAMMA 8.65E-08
>     NOISY_GAMMA 1.35E-08
>     SHADOW_GAMMA 1E-07
>   &END
>  STEPS 1000
>  TIMESTEP 0.5
>  &THERMOSTAT
>   TYPE NOSE
>   &NOSE
>      TIMECON 100
>   &END
>  &END
>  TEMPERATURE 400
>  &END
>  &PRINT
>  &RESTART
>  &EACH
>  MD 1
>  &END
>  &END
>  &END
> &END
>
> Kaye
>
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