PDDG_MD simulation

Matt W MattWa... at gmail.com
Tue Feb 26 16:45:07 CET 2013


Guess you should switch off the printing of mulliken charges, possibly non 
obviously in the DFT section

i.e.

&DFT
   &PRINT
      &MULLIKEN OFF
      &END
  &END

Matt

On Monday, 25 February 2013 13:09:43 UTC, Rasoul wrote:
>
> 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 
> ------------------------------------------------ 
>
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