[CPMD-list] External Potential

[Alex Merchant]

Hi All,

I'm trying to implement an external potential in CPMD 3.7.2 on a COMPAQ SC80. I'm using code which apparently works on a linux cluster but not on the sc80. 

The code I gained from fellow researchers which creates a binary file "extpot.unfo.grid" using the following code fragment:

       open(99,file='extpot.unfo.grid',form='unformatted',status='new')
       do i=1,nx
       do j=1,ny
       write(99) (extpot(i,j,k),k=1,nz)
       enddo
       enddo

[nx, ny and nz represent the correct mesh size for the simualtion I'm using]

[I've read the post from Hugh WIlson regarding the original problem and solution. Is this something to do with specifying PSCR?]

I get an error saying

forrtl: severe (39): error during read, unit 99, file /short/e36/2.9gcc/extpot.unfo.grid
cannot read in cpmd.x
forrtl: error (76): IOT trap signal
cannot read in cpmd.x
prun: no core file for job 393590 in /local/core/rms/393590

The code in exterp.F remains unchanged

exterp.F:      if(parent) open(99,file='extpot.unfo.grid',form='unformatted')

Many thanks
Alex Merchant


--
    Dr Alex Merchant
    Lecturer, 
    Department of Applied Physics
    RMIT University
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