CPMD input

Kaye kaye.andr... at gmail.com
Mon Dec 2 19:41:28 CET 2013


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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