[CPMD-list] Run error (Fortran error message number is 59)

haider abbas haiderabbasphy at yahoo.co.in
Fri Jun 2 10:04:49 CEST 2006


Dear cpmd users,

The input file given below shows the following error
on the terminal (with three version cpmd-3.7.2, 3.9.2,
3.11.1).

haider at condor:~/haider/cptest> cpmd.x
1-triade-wfnopt.inp>out-1&
[1] 5608
haider at condor:~/haider/cptest> forrtl: info: Fortran
error message number is 59.forrtl: warning: Could not
open message catalog: ifcore_msg.cat.
forrtl: info: Check environment variable NLSPATH and
protection of /usr/lib/ifcore_msg.cat.



&INFO
catalytic triade subsystem. 
initial wavefunction optimization.
&END

&CPMD
 OPTIMIZE WAVEFUNCTION
 CONVERGENCE ORBITALS
   5.0e-6
 ODIIS NO_RESET=50
  5
 MEMORY BIG
 SPLINE POINTS
  2000
&END

&DFT
 FUNCTIONAL BLYP
 GC-CUTOFF
  5.0e-6
 NO EXCHANGE CORRELATION TABLE
&END

&SYSTEM
 SYMMETRY
  8
 ANGSTROM
 CELL ABSOLUTE
 12.0  8.0 15.0 0.0 0.0 0.0
 CHARGE
  0.0
 DUAL
  5.0
 CUTOFF
  25.0
&END

&ATOMS

CONSTRAINTS
FIX ATOMS
9 12 16 17 20 21 28 47 38 31
END CONSTRAINTS

ISOTOPES
 15.9994
 14.0067
 12.0112
  2.0000

*O_VDB_BLYP.psp FORMATTED
 LMAX=P
      9
                                                      
                  
*N_VDB_BLYP.psp FORMATTED                             
                   
 LMAX=P                                               
                  
      3                                               
                  

                                                      
                  
*C_VDB_BLYP.psp FORMATTED                             
                   
 LMAX=P                                               
                  
     18                                               
                  
        
                                                      
                  
*H_VDB_BLYP.psp FORMATTED                             
                   
 LMAX=S                                               
                  
     45                                               
                  
     
  
&END

however, the output of the same file was obtained some
time earlier and there was no error like this. Also
The many other inputs are running well simultaneously
on the same terminal  so i guess this error is not due
to kernel, ifc lib ect.
This is surely due to the input file error, more
precisely in defining the pp file because in a
separate 
run when i define the pp file like this 

&ATOMS
*O_VDB_BLYP.psp FORMATTED 
   LMAX=P
     1
  -0.79953  -1.20587  -0.95332
                                                      
                  
*H_VDB_BLYP.psp 
   LMAX=S
      2                                               
                  
    1.59988   0.51660  -0.41977 
   -0.80035   0.68927   1.37309 
&END
It shows the exactly same above error.
But i did not make any change in the first above file,
and it was used earlier and now in its original form
as it was downloded. This is very strange to me that
the same file after some time giving this error.
I could not fix this error. 
I sought you help
yours sincerely
Haider Abbas


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