[CPMD-list] unknown keywords?

[Juerg Hutter]

Hi

try

FILEPATH
/u/ac/kwoods/waterdata

instead of

FILEPATH /u/ac/kwoods/waterdata

Juerg


----------------------------------------------------------
Juerg Hutter                   Phone : ++41 1 635 4491
Physical Chemistry Institute   FAX   : ++41 1 635 6838
University of Zurich           E-mail: hutter at pci.unizh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland
----------------------------------------------------------


On Tue, 12 Aug 2003, Kristina Woods wrote:

> 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