[CPMD-list] unknown keywords?

[Kristina Woods]

Hello,

I have just started using cpmd.  I have been able to do the single test run that we have on our computer.  But when I try my own using my own input file, I get errors from 'unkown keywords'.  Why would this happen?  I'm sure I'm doing something wrong, but I really don't know what it is.

Thank you,

Kristina :)

Here is the input file and the subsequent error:

&CPMD
OPTIMIZE WAVEFUNCTION
STRUCTURE BONDS ANGLES
RESTART WAVEFUNCTION COORDINATES
FILEPATH /u/ac/kwoods/waterdata
&END

&SYSTEM
ANGSTROM
SYMMETRY
1
CELL
9.65  1.0 1.0  0  0  0
CUTOFF
70.0
POINT GROUP
AUTO
&END

***********************************************************************************************************************************************************************************************************************************************

 THE INPUT FILE IS:                                   32water.inp
 THIS JOB RUNS ON:                                           Cu12
 THE CURRENT DIRECTORY IS:
                                           /u/ac/kwoods/waterdata
 THE TEMPORARY DIRECTORY IS:
                                           /u/ac/kwoods/waterdata
 THE PROCESS ID IS:                                       2908302
 THE JOB WAS SUBMITTED BY:                                 kwoods


 SINGLE POINT DENSITY OPTIMIZATION

 PATH TO THE RESTART FILES:                                &END^M/
 RESTART WITH OLD ORBITALS
 RESTART WITH OLD ION POSITIONS
 GRAM-SCHMIDT ORTHOGONALIZATION
 MAXIMUM NUMBER OF STEPS:                             10000 STEPS
 PRINT INTERMEDIATE RESULTS EVERY                     10001 STEPS
 STORE INTERMEDIATE RESULTS EVERY                     10001 STEPS
 NUMBER OF DISTINCT RESTART FILES:                              1
 TEMPERATURE IS CALCULATED ASSUMING EXTENDED BULK BEHAVIOR
 FICTITIOUS ELECTRON MASS:                               400.0000
 TIME STEP FOR ELECTRONS:                                  5.0000
 TIME STEP FOR IONS:                                       5.0000
 CONVERGENCE CRITERIA FOR WAVEFUNCTION OPTIMIZATION:   1.0000E-05
 WAVEFUNCTION OPTIMIZATION BY PRECONDITIONED DIIS
 THRESHOLD FOR THE WF-HESSIAN IS                            .5000
 MAXIMUM NUMBER OF VECTORS RETAINED FOR DIIS:                  10
 STEPS UNTIL DIIS RESET ON POOR PROGRESS:                      10
 FULL ELECTRONIC GRADIENT IS USED
 SPLINE INTERPOLATION IN G-SPACE FOR PSEUDOPOTENTIAL FUNCTIONS
    NUMBER OF SPLINE POINTS:                                 5000

 ================================================================
 =                       UNKNOWN KEYWORDS                       =
 = ^M                                                            =
 =                     &SYSTEM^M                                 =
 =                                         ANGSTROM^M            =
 =                                                              =
 = SYMMETRY^M                                                    =
 =                     1^M                                       =
 =                                         CELL^M                =
 =                                                              =
 = 9.65  1.0 1.0  0  0  0^M                                      =
 =                     CUTOFF^M                                  =
 =                                         70.0^M                =
 ================================================================


 EXCHANGE CORRELATION FUNCTIONALS
    LDA EXCHANGE:                        SLATER (ALPHA =  .66667)
    LDA CORRELATION:                             LEE, YANG & PARR
       [C.L. LEE, W. YANG, AND R.G. PARR, PRB 37 785 (1988)]
    GRADIENT CORRECTED FUNCTIONAL
    DENSITY THRESHOLD:                                1.00000E-08
    EXCHANGE ENERGY
       [A.D. BECKE, PHYS. REV. A 38, 3098 (1988)]
       PARAMETER BETA:                                    .004200
    CORRELATION ENERGY
       [J.P. PERDEW, PHYS. REV. B 33, 8822 (1986)]

 ERROR READING THE SYMMETRY NUMBER
  SYSIN: ERROR IN READING INPUT FILE
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