PDDG_MD simulation

Rasoul Nasiri nasir... at gmail.com
Mon Feb 25 14:09:43 CET 2013


Dear all,

I'm trying to run semiemperical MD calculations with PDDG variation.
When I run the code, I encounter to the following error. Does anyone
have a solution for it?

 *** 05:04:27 WARNING in qs_scf_post_se:qs_scf_post_charges ::        ***
 *** UNIMPLEMENTED, MULLIKEN charges not validated for Semi-Empirical ***
 *** calculations!!                                                   ***

Bellow is my input file and I would be grateful if you correct it.


Best regards
Rasoul

-------------------------------------------------
&MOTION
  &MD
    COMVEL_TOL 1E-07
    ANGVEL_ZERO T
    ENSEMBLE NVT
    STEPS 100000
    TIMESTEP 0.5
    TEMPERATURE 300.0
    &THERMOSTAT
       TYPE NOSE
       REGION GLOBAL
       &NOSE
         LENGTH 4
         TIMECON 10
       &END NOSE
    &END THERMOSTAT
  &END MD
  &PRINT
    &TRAJECTORY
      &EACH
        MD 20
      &END EACH
    &END TRAJECTORY
    &VELOCITIES
      &EACH
        MD 20
      &END EACH
    &END VELOCITIES
  &END PRINT
&END MOTION

&FORCE_EVAL
  METHOD Quickstep
  &DFT
    &QS
      METHOD PDG
      &SE
      &END
    &END QS
    &SCF
      EPS_SCF 1.0E-5
      SCF_GUESS ATOMIC
    &END SCF
   &END DFT
   &SUBSYS
     &CELL
       ABC 50.0 50.0 50.0
       PERIODIC XYZ
     &END CELL
     &COORD
 C           27.167        7.833      -11.041
 C           18.263       15.571      -16.054
 C           18.967       15.024      -14.805
 C           19.698       13.676      -14.996
 C           20.421       13.153      -13.733
 C           21.223       11.848      -13.946
 C           21.960       11.340      -12.685
 C           22.912       10.144      -12.926
 C           23.685        9.679      -11.668
 C           24.916        8.784      -11.950
 C           25.865        8.608      -10.740
 C           28.152        7.732       -9.868
 H           26.899        6.802      -11.366
 H           27.688        8.326      -11.892
 H           17.766       16.536      -15.818
 H           18.994       15.745      -16.872
 H           17.489       14.858      -16.412
 H           19.706       15.783      -14.462
 H           18.210       14.908      -13.997
 H           18.955       12.914      -15.323
 H           20.445       13.794      -15.813
 H           21.120       13.942      -13.374
 H           19.663       12.982      -12.936
 H           20.528       11.052      -14.294
 H           21.972       12.023      -14.751
 H           22.556       12.180      -12.262
 H           21.202       11.047      -11.925
.
.
.
.
.
.
.
     &END COORD
   &END SUBSYS
  &END FORCE_EVAL
&GLOBAL
  PROJECT DODECANE-PDDG
  RUN_TYPE MD
&END GLOBAL
------------------------------------------------



More information about the CP2K-user mailing list