[CPMD-list] hi

Wed Sep 22 10:03:37 CEST 2004

>>> "HA" == haider abbas <haiderabbasphy at yahoo.co.in> writes:

HA> Dear all cpmd user,

HA> my output file shows massage

HA>                        The CPMD consortium      
HA>                     WWW:   http://www.cpmd.org
HA>                  Mailinglist:   cpmd-list at cpmd.org
HA>                      E-mail:   cpmd at cpmd.org

HA>                   ***  May 24 2004 -- 15:14:55  ***

HA>  THE INPUT FILE IS:                                   
HA>      inp-1
HA>  THIS JOB RUNS ON:                                    
HA>    falcon5
HA>  THE CURRENT DIRECTORY IS: 

HA> /home/haider/CPMD-3.7.2/SOURCE
HA>  THE TEMPORARY DIRECTORY IS: 

HA> /home/haider/CPMD-3.7.2/SOURCE
HA>  THE PROCESS ID IS:                                   
HA>       5622
HA>  THE JOB WAS SUBMITTED BY:                            
HA>     haider

HA>        THE FOLLOWING OPTIONS ARE MUTUALLY  EXCLUSIVE 
HA>                                   MOLECULAR DYNAMICS 
HA>                                GEOMETRY OPTIMIZATION 
HA>                            WAVEFUNCTION OPTIMIZATION 
HA>                                   KOHN-SHAM ENERGIES 
HA>                                 VIBRATIONAL ANALYSIS 
HA>                                           PROPERTIES 
HA>                                     ORBITAL HARDNESS 
HA>                                   ELECTRONIC SPECTRA 
HA>                                         DEBUG FORCES 
HA>                                      LINEAR RESPONSE 
HA>                                  CLASSICAL INTERFACE 

HA>  PROGRAM STOPS IN SUBROUTINE CONTROL| RUNOPTIONS 
HA> 999

HA> with the input file which is just a sample

dear haider,

two suggestions:

a) please _read_ the output. it says, that MOLECULAR DYNAMICS and
WAVEFUNCTION OPTIMIZATION are mutually exclusive, yet you have
them both in you input file. this _cannot_ work.

b) if possible, update to version 3.9.1 as it has a
_much_ improved error reporting. especially for this 
kind of oversight.

best regards,
     axel kohlmeyer.

HA> &CPMD
HA>  OPTIMIZE WAVEFUNCTION
HA>  MAXSTEP
HA>  500
HA>  MOLECULAR DYNAMICS
HA>  RESTART WAVEFUNCTION COORDINATES VELOCITIES LATEST
HA>  TIMESTEP
HA>  4
HA>  TEMPERATURE
HA>  3000
HA>  MAXSTEP
HA>  500
HA>  PCG NOPRECONDITIONING
HA>  QUENCH ELECTRONS BO
HA>  MAXSTEP
HA>  100
HA>  STORE
HA>  450
HA>  TIMESTEP
HA>  6.0
HA>  EMASS
HA>  900
HA>  TRAJECTORY SAMPLE
HA>  10
HA>  MOVIE
HA>  50
HA>  RESTFILE
HA>  2
HA>  STRUCTURE BONDS ANGLES DIHEDRALS
HA> &END
HA> &SYSTEM
HA>   SYMMETRY
HA>   1
HA>   CELL
HA>   10.558 1.0 1.0 0.0 0.0 0.0
HA>   CUTOFF
HA>   70.0
HA> &END
HA> &ATOMS
HA>  *O_SG_BLYP
HA>   LMAX=P LOC=P
HA>   32
HA>   -0.36687   0.51547   0.03858       
HA>    0.04654   0.42373  -0.04132       
HA>   -0.13264   0.09788  -0.49158       
HA>   -0.25283  -0.25274   0.45476       
HA>    0.43036   0.11249  -0.04015       
HA>    0.23774  -0.24561   0.02796       
HA>   -0.28373  -0.34919  -0.26897       
HA>   -0.15847   0.32543  -0.31740       
HA>    0.50630   0.41162   0.27446       
HA>    0.41580  -0.04854   0.19495       
HA>    0.08208  -0.04073  -0.26788       
HA>   -0.08967   0.16763   0.10464       
HA>    0.36541   0.04422  -0.37853       
HA>   -0.24265   0.30156  -0.06024       
HA>    0.00047  -0.24284   0.35250       
HA>    0.09506  -0.55455  -0.36671       
HA>    0.39353  -0.24187  -0.21652       
HA>   -0.42713  -0.05290   0.43525       
HA>   -0.38096   0.41897   0.54761       
HA>    0.37563   0.34558  -0.33718       
HA>    0.11451  -0.45557   0.22547       
HA>    0.17722   0.02419   0.34017       
HA>    0.37501  -0.36704   0.39345       
HA>   -0.35986   0.04083  -0.16910       
HA>   -0.39713  -0.26661   0.19022       
HA>    0.19576  -0.28820  -0.40144       
HA>    0.28723   0.26210   0.22348       
HA>   -0.11113   0.30823   0.31810       
HA>   -0.05683  -0.20771  -0.10124       
HA>    0.11165   0.12286  -0.05824       
HA>   -0.24203  -0.06256   0.05471       
HA>    0.37397   0.38911  -0.07478
HA>  *SI_SG_LDA
HA>   LMAX=P LOC=P
HA>    16    
HA>   0.000    0.250    0.250
HA>   0.250    0.000    0.250
HA>   0.250    0.250    0.000
HA>   0.125    0.125    0.125
HA>   0.125    0.375    0.375
HA>   0.375    0.125    0.375
HA>   0.375    0.375    0.125
HA>   0.500    0.000    0.000
HA>   0.500    0.250    0.250
HA>   0.750    0.000    0.250
HA>   0.750    0.250    0.000
HA>   0.625    0.125    0.125
HA>   0.625    0.375    0.375
HA>   0.875    0.125    0.375
HA>   0.875    0.375    0.125
HA>   0.000    0.500    0.000
HA> &END

HA> &DFT
HA>   LDA CORRELATION LYP
HA>   GRADIENT CORRECTION BECKE88 LYP
HA>     1.D-8
HA>     EXCHANGE CORRELATION TABLE
HA>     30000 2.0D0             
HA> &END    

HA> how can i fix this problem
HA> thanks
HA> Haider Abbas

HA> ________________________________________________________________________
HA> Yahoo! India Matrimony: Find your life partner online
HA> Go to: http://yahoo.shaadi.com/india-matrimony
HA> _______________________________________________
HA> CPMD-list mailing list
HA> CPMD-list at cpmd.org
HA> http://cpmd.org/mailman/listinfo/cpmd-list

--

=======================================================================
Axel Kohlmeyer       e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
=======================================================================
If you make something idiot-proof, the universe creates a better idiot.