[CPMD-list] Help a New User of CPMD on OPTIMIZE keyword

[Charles Chen]

Dear CPMD users,

Please help a new user of CPMD.

I am following Axel's tutorials on CPMD. On the geometry optimization of 
h2 (5-h2-geoopt.inp), I got the CPMD stopped when it start to optimize 
the geometry.

>  ================================================================
>  =                  GEOMETRY OPTIMIZATION                       =
>  ================================================================
>  NFI      GEMAX       CNORM           ETOT        DETOT      TCPU
>   EWALD| SUM IN REAL SPACE OVER                     1* 1* 1 CELLS
>    1  3.816E-02   2.886E-03      -1.096898   -1.097E+00      0.36
>    ..............
>   10  1.984E-08   6.711E-09      -1.132460   -8.586E-13      0.37
>
>  RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
>
>    ATOM          COORDINATES            GRADIENTS (-FORCES)
>    1  H  8.2600  7.5589  7.5589  -1.780E-02  1.103E-16  8.343E-17
>    2  H  6.8578  7.5589  7.5589   1.780E-02  1.672E-16  1.630E-16
>
>
>  PROGRAM STOPS IN SUBROUTINE FILEOPEN| UNKNOWN FILE STATUS [PROC=   0]
As to check whether it is a file permission problem, I accidentally took 
out XYZ  option in the input file

OPTIMIZE GEOMETRY XYZ

And the simulation finished smoothly.
>  ================================================================
>  =                  GEOMETRY OPTIMIZATION                       =
>  ================================================================
>  NFI      GEMAX       CNORM           ETOT        DETOT      TCPU
>   EWALD| SUM IN REAL SPACE OVER                     1* 1* 1 CELLS
>    1  3.816E-02   2.886E-03      -1.096898   -1.097E+00      0.36
>    .........................
>   10  1.984E-08   6.711E-09      -1.132460   -8.586E-13      0.37
>
>  RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
>
>    ATOM          COORDINATES            GRADIENTS (-FORCES)
>    1  H  8.2600  7.5589  7.5589  -1.780E-02  1.103E-16  8.343E-17
>    2  H  6.8578  7.5589  7.5589   1.780E-02  1.672E-16  1.630E-16
>  ****************************************************************
>  *** TOTAL STEP NR.    10           GEOMETRY STEP NR.      1  ***
>  *** GNMAX=  1.779853E-02                ETOT=     -1.132460  ***
>  *** GNORM=  1.027599E-02               DETOT=     0.000E+00  ***
>  *** CNSTR=  0.000000E+00                TCPU=          3.58  ***
>  ****************************************************************
>    1  5.012E-03   9.718E-04      -1.131471    9.887E-04      0.36
>    ..........................
>    9  3.543E-08   3.454E-09      -1.132885   -3.340E-13      0.37
>
>  RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
>
>    ATOM          COORDINATES            GRADIENTS (-FORCES)
>    1  H  8.2895  7.5589  7.5589   2.694E-03  3.481E-11  3.485E-11
>    2  H  6.8283  7.5589  7.5589  -2.694E-03 -3.481E-11 -3.485E-11
>  ****************************************************************
>  *** TOTAL STEP NR.    19           GEOMETRY STEP NR.      2  ***
>  *** GNMAX=  2.694488E-03 [2.95E-02]     ETOT=     -1.132885  ***
>  *** GNORM=  1.555663E-03               DETOT=    -4.251E-04  ***
>  *** CNSTR=  0.000000E+00                TCPU=          3.22  ***
>  ****************************************************************
>    1  6.188E-04   1.259E-04      -1.132872    1.251E-05      0.36
>    ........................
>    7  5.647E-08   6.952E-09      -1.132896   -1.118E-12      0.37
>
>  RESTART INFORMATION WRITTEN ON FILE                  ./RESTART.1
>
>  TOTAL INTEGRATED ELECTRONIC DENSITY
>     IN G-SPACE =                                         2.000000
>     IN R-SPACE =                                         2.000000
>
>  (K+E1+L+N+X)           TOTAL ENERGY =           -1.13289604 A.U.
>  (K)                  KINETIC ENERGY =            1.06555775 A.U.
>  (E1=A-S+R)     ELECTROSTATIC ENERGY =           -0.49262303 A.U.
>  (S)                           ESELF =            0.66490380 A.U.
>  (R)                             ESR =            0.15537263 A.U.
>  (L)    LOCAL PSEUDOPOTENTIAL ENERGY =           -1.06335745 A.U.
>  (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
>  (X)     EXCHANGE-CORRELATION ENERGY =           -0.64247332 A.U.
>  
>
>    ATOM          COORDINATES            GRADIENTS (-FORCES)
>    1  H  8.2856  7.5589  7.5589   2.319E-04  1.888E-10  2.850E-10
>    2  H  6.8322  7.5589  7.5589  -2.319E-04 -1.888E-10 -2.850E-10
>  ****************************************************************
>  *** TOTAL STEP NR.    26           GEOMETRY STEP NR.      3  ***
>  *** GNMAX=  2.319444E-04 [3.88E-03]     ETOT=     -1.132896  ***
>  *** GNORM=  1.339132E-04               DETOT=    -1.139E-05  ***
>  *** CNSTR=  0.000000E+00                TCPU=          2.50  ***
>  ****************************************************************
>  ================================================================
>  =              END OF GEOMETRY OPTIMIZATION                    =
>  ================================================================
How did this happen?

Thanks!

Charles

-- 
NMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMR
NMR		Dr. Qiang "Charles" Chen		    NMR
NMR  		Department of Physics and Astronomy	    NMR
NMR  		University of North Carolina		    NMR
NMR		Phillips Hall, CB#3255  		    NMR
NMR		Chapel Hill, NC 27599-3255		    NMR
NMR		Tel:  919-962-1571 (O)	            	    NMR
NMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMRNMR