[CPMD-list] (no subject)

Wed Oct 10 18:27:13 CET 2007

PS Sorry to all, but I forgot: Happy Birthday remotely to Gerhard Ertl,
   the Great, Great Scientist!! :) :) :)

        apsi - eternally thankful

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   IMPMC, CNRS & Université Pierre et Marie Curie
   Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820

On Wed, 10 Oct 2007, Ari P Seitsonen wrote:

>
> Dear K Dong,
>
>  The total (= Kohn-Sham) energy is POSITIVE before the first iteration - 
> that should already ring a bell that something is badly wrong!! Did you relax 
> the electronic structure before this job...? Or the geometry is completely 
> wrong...
>
>  You can either relax the structure, or if you think that your system is 
> correct (did you check that your coordinates are in Bohr, or use the keyword 
> 'ANGSTROM'? Is your lattice correct?), like I would guess because the EKS 
> soon find positive values, then you can add
>  QUENCH BO ELECTRONS
> to the input of your first MD job.
>
>  I combination of dt = 5 / mu = 600 is on the limit, it also depends on the 
> cut-off energy in your calculation. Nowadays something like 4/500 or 4/300 (I 
> don't remember if the latter is stable though) sounds more fashionable, and 
> like suggested later you might indeed want to deuterate your hydrogens, if 
> present in the system.
>
>    Greetings from Paris,
>
>       apsi
>
> PS The typo 'DYNAIMCS' doesn't matter ;)
>
> -=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
>  Ari P Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
>  IMPMC, CNRS & Université Pierre et Marie Curie
>  Tel: +33-1-4427 7542, Fax: +33-1-4427 3785, GSM: +33-6-6736 3820
>
> On Wed, 10 Oct 2007, kdong_bj at sina.com wrote:
>
>> Dear every cpmd user,
>>   I am studying a mixture of water and aother solvant.
>>   After 5ns using classical MD, I pick up a configuration as initial 
>> geometry to carry out the CPMD.
>>   After optimization of wavefunctions, the molecular dynamic was carried 
>> out,  my input file look like as follows,
>>    &CPMD
>>    MOLECULAR DYNAIMCS CP
>>    RESTART WAVEFUNCTIONS COORDINATES LATEST
>>    MAXSTEP
>>    10000
>>    TIMESTEP
>>    5.0
>>    EMASS
>>    600
>>     NOSE IONS
>>     350.0 3000.0
>>     &END
>>     ........
>> 
>>
>>    My system contains 624 atoms, the DFT is BLYP.
>>    but the output file look like as follows,
>>   TOTAL INTEGRATED ELECTRONIC DENSITY
>    IN G-SPACE =                                      1296.000000
>    IN R-SPACE =                                      1296.000000
>
> (K+E1+L+N+X)           TOTAL ENERGY =         1060.70424073 A.U.
> (K)                  KINETIC ENERGY =         1152.16714712 A.U.
> (E1=A-S+R)     ELECTROSTATIC ENERGY =          623.45349978 A.U.
> (S)                           ESELF =         1633.00373444 A.U.
> (R)                             ESR =          104.08282525 A.U.
> (L)    LOCAL PSEUDOPOTENTIAL ENERGY =         -246.43453910 A.U.
> (N)      N-L PSEUDOPOTENTIAL ENERGY =           71.85023843 A.U.
> (X)     EXCHANGE-CORRELATION ENERGY =         -540.33210550 A.U.
>         GRADIENT CORRECTION ENERGY =           -27.19522460 A.U.
>
>       NFI    EKINC   TEMPP           EKS      ECLASSIC          EHAM 
> DIS    TCPU
>         1405.82400  2304.5    1060.70424    1066.65044    1472.47444 
> 0.267E-04   49.31
>         2*********  7683.0     362.41271     382.25520    1442.24111 
> 0.378E-03   49.88
>         3********* 14286.4    -161.05320    -123.98183    1426.36893 
> 0.175E-02   49.81
>         4********* 19178.7    -479.07083    -428.70524    1421.92633 
> 0.480E-02   50.82
>         5********* 21004.5    -615.53653    -559.18291    1423.61595 
> 0.964E-02   50.08
>         6********* 20588.9    -639.97824    -583.17403    1430.63220 
> 0.158E-01   50.54
>         7********* 19201.5    -640.22750    -585.70370    1433.66427 
> 0.224E-01   50.18
>         8********* 17441.1    -638.63291    -587.47348    1433.66556 
> 0.289E-01   50.27
>         9********* 15586.6    -621.54404    -574.06576    1436.47016 
> 0.349E-01   50.37
>        10********* 13990.8    -597.68101    -553.27424    1438.53594 
> 0.403E-01   49.54
>        11********* 12777.0    -578.07436    -535.81504    1440.02596 
> 0.452E-01   49.83
>        12********* 11812.7    -571.61753    -530.92881    1440.10169 
> 0.498E-01   50.14
>        13********* 10988.3    -577.18200    -537.76902    1438.61381 
> 0.540E-01   50.15
>        14********* 10240.8    -582.77211    -544.49911    1438.13870 
> 0.579E-01   50.56
>        15*********  9584.7    -583.12336    -545.81173    1438.55877 
> 0.613E-01   49.97
>        16*********  9040.3    -581.73781    -545.14929    1439.51770 
> 0.643E-01   50.37
>>    Originally, I think the timestep is not correct, but when the timestep 
>> is increased to 10.0, the NaN ocurred, so I did not know the reasons,
>> can you help me?
>> 
>
>>      Best Regards
>>     k.dong
>> 
>> 2007-08-28 
>> 
>> 
>> K. dong
>> Institute of Process Engineering
>> Chinese Academy of Sciences
>> P. O. BOX 63, Beijing 100080
>> The People's Republic of China
>> E-mail: dongkun at home.ipe.ac.cn
>>           kdong at foxmail.com
>
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