<div>Guess you should switch off the printing of mulliken charges, possibly non obviously in the DFT section<br></div><div><br></div><div>i.e.</div><div><br></div><div>&DFT</div><div>   &PRINT<br></div><div>      &MULLIKEN OFF</div><div>      &END</div><div>  &END</div><div><br></div><div>Matt</div><div><br></div>On Monday, 25 February 2013 13:09:43 UTC, Rasoul  wrote:<blockquote class="gmail_quote" style="margin: 0;margin-left: 0.8ex;border-left: 1px #ccc solid;padding-left: 1ex;">Dear all,
<br>
<br>I'm trying to run semiemperical MD calculations with PDDG variation.
<br>When I run the code, I encounter to the following error. Does anyone
<br>have a solution for it?
<br>
<br> *** 05:04:27 WARNING in qs_scf_post_se:qs_scf_post_charges ::        ***
<br> *** UNIMPLEMENTED, MULLIKEN charges not validated for Semi-Empirical ***
<br> *** calculations!!                                                   ***
<br>
<br>Bellow is my input file and I would be grateful if you correct it.
<br>
<br>
<br>Best regards
<br>Rasoul
<br>
<br>-------------------------------------------------
<br>&MOTION
<br>  &MD
<br>    COMVEL_TOL 1E-07
<br>    ANGVEL_ZERO T
<br>    ENSEMBLE NVT
<br>    STEPS 100000
<br>    TIMESTEP 0.5
<br>    TEMPERATURE 300.0
<br>    &THERMOSTAT
<br>       TYPE NOSE
<br>       REGION GLOBAL
<br>       &NOSE
<br>         LENGTH 4
<br>         TIMECON 10
<br>       &END NOSE
<br>    &END THERMOSTAT
<br>  &END MD
<br>  &PRINT
<br>    &TRAJECTORY
<br>      &EACH
<br>        MD 20
<br>      &END EACH
<br>    &END TRAJECTORY
<br>    &VELOCITIES
<br>      &EACH
<br>        MD 20
<br>      &END EACH
<br>    &END VELOCITIES
<br>  &END PRINT
<br>&END MOTION
<br>
<br>&FORCE_EVAL
<br>  METHOD Quickstep
<br>  &DFT
<br>    &QS
<br>      METHOD PDG
<br>      &SE
<br>      &END
<br>    &END QS
<br>    &SCF
<br>      EPS_SCF 1.0E-5
<br>      SCF_GUESS ATOMIC
<br>    &END SCF
<br>   &END DFT
<br>   &SUBSYS
<br>     &CELL
<br>       ABC 50.0 50.0 50.0
<br>       PERIODIC XYZ
<br>     &END CELL
<br>     &COORD
<br> C           27.167        7.833      -11.041
<br> C           18.263       15.571      -16.054
<br> C           18.967       15.024      -14.805
<br> C           19.698       13.676      -14.996
<br> C           20.421       13.153      -13.733
<br> C           21.223       11.848      -13.946
<br> C           21.960       11.340      -12.685
<br> C           22.912       10.144      -12.926
<br> C           23.685        9.679      -11.668
<br> C           24.916        8.784      -11.950
<br> C           25.865        8.608      -10.740
<br> C           28.152        7.732       -9.868
<br> H           26.899        6.802      -11.366
<br> H           27.688        8.326      -11.892
<br> H           17.766       16.536      -15.818
<br> H           18.994       15.745      -16.872
<br> H           17.489       14.858      -16.412
<br> H           19.706       15.783      -14.462
<br> H           18.210       14.908      -13.997
<br> H           18.955       12.914      -15.323
<br> H           20.445       13.794      -15.813
<br> H           21.120       13.942      -13.374
<br> H           19.663       12.982      -12.936
<br> H           20.528       11.052      -14.294
<br> H           21.972       12.023      -14.751
<br> H           22.556       12.180      -12.262
<br> H           21.202       11.047      -11.925
<br>.
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<br>.
<br>     &END COORD
<br>   &END SUBSYS
<br>  &END FORCE_EVAL
<br>&GLOBAL
<br>  PROJECT DODECANE-PDDG
<br>  RUN_TYPE MD
<br>&END GLOBAL
<br>------------------------------------------------
<br></blockquote>