[CPMD-list] Initial velocities

[Nikos Doltsinis]

Dear Carina,

we have had the same problem; there seems to be a bug in the code. I have 
therefore attached a modified routine which should read your velocities 
correctly.

Regards,

Nikos


On Fri, 29 Nov 2002, Carina Bäcktorp wrote:

> Dear all, 
> 
> I am trying to use the keyword: VELOCITIES ... END VELOCITIES
> in a MD simulation.
> 
> I get the following error message:
> 
> *****************************************************
> VELOCITINP: ERROR WHILE READING ON UNIT            5
> 
> 
>  PROGRAM STOPS IN SUBROUTINE VELOCITINP|
> 
> ****************************************************
> 
> 
> What do I do wrong?
> My input looks like:
> 
> **********************************************
> &CPMD
>   MOLECULAR DYNAMICS
>   RESTART WAVEFUNCTION COORDINATES LATEST
>   TEMPERATURE
>   273.0
>   MAXSTEP
>   2800
>   TIMESTEP
>   3.0
>   EMASS
>   550.0
>   TRAJECTORY SAMPLE
>   10
> 
> 
> &END
> 
> &SYSTEM
>   ANGSTROM
>   SYMMETRY
>   0
>   CELL
>   9.8652  1.0  1.0  0  0  0
>   CUTOFF
>   70.0
> &END
> &ATOMS
> ISOTOPE
> 1.0
> 16.0
> 
> *H_MT_PBE   KLEINMAN-BYLANDER
>    LMAX=S
>    10
>    -0.699     2.995     7.668
>    -2.111     3.813     7.644
>    -0.706    -1.522     7.768
>    -2.119    -0.704     7.743
>     0.125     1.587     9.292
>     -0.341     0.741     7.976
>      3.211     0.73      7.736
>     1.799     1.549     7.711
>     1.059     1.634     11.397
>    -0.354     2.452     11.372
> 
> 
> *O_MT_PBE  KLEINMAN-BYLANDER
>    LMAX=P
>     5
>    -1.167     3.806     7.314
>    -1.174    -0.713     7.414
>     0.129     1.565     8.292
>     2.743     1.541     7.382
>     0.118     1.628     11.059
> 
> VELOCITIES
> 
> 2
> 1 1 0.00010069488574       -0.00105659282185        0.0000172369
> 2 1 -0.00052673503042       -0.00018396347289        0.0009625564
> 
> END VELOCITIES
> 
> &END
> 
> &DFT
>   NEWCODE
>   FUNCTIONAL PBE
> &END
> 
> *****************************************************
> 
> Can anyone help me out?
> 
> best regards
> Carina
> 
> 
> 
> 
> -- 
> Carina Bäcktorp, Ph. D.
> Göteborg University
> Department of Chemistry
> Physical Chemistry
> Kemiv. 10
> SE 412 96 Göteborg
> Sweden
> 
> Phone  + 46 31 7722817
> 
> 
> 
> _______________________________________________
> CPMD-list mailing list
> CPMD-list at cpmd.org
> http://www.cpmd.org/mailman/listinfo/cpmd-list
> 

----------------------------------------------------
  Dr. Nikos L. Doltsinis
  Lehrstuhl fuer Theoretische Chemie
  Ruhr-Universitaet Bochum
  D-44780 Bochum, Germany
  Tel. ++49 234 3226749
  Fax  ++49 234 3214045
  Nikos.Doltsinis at theochem.ruhr-uni-bochum.de
  www.theochem.ruhr-uni-bochum.de/~nikos.doltsinis
----------------------------------------------------
-------------- next part --------------
C     ==================================================================
      SUBROUTINE VELOCITINP(IUNIT)
C     ==--------------------------------------------------------------==
C     ==  READS VELOCITIES INPUT FOR INITIAL STEP (Section &ATOMS)    ==
C     ==--------------------------------------------------------------==
C     ==                                                              ==
C     ==  VELOCITIES                                                  ==
C     ==    nvel                                                      ==
C     ==      is ia       vx vy vz                                    ==
C     ==      ....                                                    ==
C     ==  END VELOCITIES                                              ==
C     ==--------------------------------------------------------------==
      IMPLICIT NONE
      INCLUDE 'system.h'
      INCLUDE 'ions.inc'
      INCLUDE 'coor.inc'
      CHARACTER LINE*80
      INTEGER IUNIT
      DIMENSION LVELINI(0:NAX,NSX)
C     Local variables
      INTEGER LVEL, ININ,IOUT,NVEL,I,J,IA,IS
      LOGICAL ERREAD
C     ==--------------------------------------------------------------==
 10   CONTINUE
C--------Initialisation and test for 'END VELOCITIES'-------------------
      READ(IUNIT,ERR=20,END=20,FMT='(A)') LINE
      IF(INDEX(LINE,'END').NE.0 .AND. INDEX(LINE,'VELOC').NE.0)
     &     GOTO 30
      CALL READSI(LINE,1,IOUT,NVEL,ERREAD)
      IF(ERREAD) GOTO 20
      ININ=IOUT
      CALL READSI(LINE,ININ,IOUT,LVEL,ERREAD)
      IF(ERREAD) THEN 
         GOTO 40
      ELSE
         GOTO 20
      ENDIF
 40   CONTINUE
C--------read velocities and test for valid species and atom number-----
      DO I=1,NVEL
        READ(IUNIT,ERR=20,END=20,FMT=*) IS, IA, (VELP(J,IA,IS),J=1,3)
        IF(IS.LE.0.OR.IS.GT.NSX)
     &       CALL STOPGM('VELOCITINP', 'BAD NUMBER OF ATOM SPECIES')
        IF(IA.LE.0.OR.IA.GT.NA(IS))
     &       CALL STOPGM('VELOCITINP', 'BAD NUMBER OF ATOMS')
        LVELINI(0,IS)=.TRUE.
        LVELINI(IA,IS)=.TRUE.
      ENDDO
      GOTO 10
 30   CONTINUE
C     ==--------------------------------------------------------------==
      RETURN
   20 CONTINUE
      WRITE(*,*) ' VELOCITINP: ERROR WHILE READING ON UNIT ',IUNIT
      CALL STOPGM('VELOCITINP',' ')
      END
C     ==================================================================