[CPMD-list] MAXIT

[Ari P Seitsonen]

Dear Sergei,

Sorry, I forgot to comment on this:

> And another thing. This calculations was done with Troul.Martins pseudo. I tried also a Vanderbil potential, and I got:
> (K+E1+L+N+X)           TOTAL ENERGY =          274.90586009 A.U.
>  (K)                  KINETIC ENERGY =          222.98588130 A.U.
>  (E1=A-S+R)     ELECTROSTATIC ENERGY =          173.95634078 A.U.
>  (S)                           ESELF =          319.15382432 A.U.
>  (R)                             ESR =           13.05706950 A.U.
>  (L)    LOCAL PSEUDOPOTENTIAL ENERGY =          -77.79274991 A.U.
>  (N)      N-L PSEUDOPOTENTIAL ENERGY =           23.86876994 A.U.
>  (X)     EXCHANGE-CORRELATION ENERGY =          -68.11238202 A.U.
>           GRADIENT CORRECTION ENERGY =           -0.22392827 A.U.
> 
> NFI  EKINC   TEMPP           EKS      ECLASSIC          EHAM     DIS    TCPU
>  1137.98105  1171.3     274.90586     275.22854     413.20959   0.000   27.45
>  FILE ./TRAJECTORY EXISTS, NEW DATA WILL BE APPENDED
>  FILE ./MOVIE EXISTS, NEW DATA WILL BE APPENDED
>  2498.01012  3789.1    -164.32603    -163.28215     334.72797   0.000   27.33
>  3449.64236  3870.6    -137.66681    -136.60049     313.04187   0.000   27.27
>  4297.53068  5889.6      96.62376      98.24631     395.77698   0.000   27.38
>  5400.23621  9141.1     -63.55281     -61.03448     339.20173   0.001   27.28
>  6436.88253 11604.6      62.38252      65.57953     502.46206   0.002   27.35
>  7487.16340 13737.2       8.22484      12.00937     499.17276   0.003   27.22
>  8482.57376 14948.3       1.25990       5.37808     487.95184   0.004   27.60
>  9437.18224 17654.0      54.20901      59.07260     496.25484   0.006   27.25
> 10440.60420 21855.3      39.80961      45.83064     486.43484   0.008   27.31
> 11457.87573 25703.0      18.48448      25.56552     483.44125   0.011   27.37
> 12445.60822 29257.3      32.02978      40.09001     485.69823   0.015   27.42
> 13433.76948 33646.8      44.99931      54.26884     488.03832   0.020   27.31
> 14443.40019 38383.0      31.58492      42.15926     485.55944   0.026   27.33
> ...

Already the Kohn-Sham energy before the MD is positive! And EKINC is already
HUGE at the first step. I guess that you tried to start from a RESTART file
with i) wave functions converged with VDB pseudos or ii) a diverged
calculation.

    Greetings,

       apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
 Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
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