[CPMD-list]Optimize Geometry problem

[Eduard Schreiner]

Hey,
to me it seems that this occurs because you are trying to calculate the
stress tensor while using LSD. This feature is not implemented (check
the file stress.F)
Apart from that, some remarks on your input:

Ô­Åô·É wrote:
> dear CPMD  users:
> 
> I'm just begin to use cpmd. I'm trying to use optimize geometry about 
> glycine.
> 
> the input file is like this:
> 
> &CPMD
>   OPTIMIZE GEOMETRY
>   EMASS
>   400
>   LSD
	why lsd? You did not specify multiplicity, therefore it is singlet,
like it should be in the ground state.
>   NOSE IONS
>   293.0  2500  320   2500
	Since you are doing a geometry optimization, it makes no sense to use
thermostats
>   PARRINELLO-RAHMAN NPT
	This makes only sense when using MD
>   PRINT ENERGY ON
>   TEMPCONTROL IONS
>   293.0 0.1
	Since you are doing a geometry optimization, it makes no sense to use
thermostats. Actually, as I understand it, NOSE and TEMPCONTROL are
mutually exclusive features.

>   TEMPERATURE IONS
>    293.0
	Since you are doing a geometry optimization, you do not need temperature
>   TIMESTEP
>   5
>   TRAJECTORY XYZ
	is used for MD. If you want the progress of the optimization, use:
	   OPTIMIZE GEOMETRY XYZ SAMPLE
	   1

>   MAXSTEP
>   100
>   STRUCTURE BONDS ANGLES
> &END
> 
> &DFT
>   NEWCODE
	This keyword is obsolete
>   FUNCTIONAL OLYP
>   GC-CUTOFF
>   0.2E-06
> &END
> 
> &SYSTEM
>   ANGSTROM
>   PRESSURE
>   0.001
	Not to use in geometry optimization
>   SYMMETRY
>   14
>   POINT GROUP
>   AUTO
>   CELL
>   10.0    1.0    1.0     0.0      0.0    0.0
>   CUTOFF
>   70.0
> &END
> 
> &ATOMS
> 
> ......
> 
> &ENDS
> 
> The program stops after run several steps.The last result is like this:
> 
> ..........
> 
> ================================================================
>  =                  GEOMETRY OPTIMIZATION                       =
>  ================================================================
>  NFI      GEMAX       CNORM           ETOT        DETOT      TCPU
>   EWALD| SUM IN REAL SPACE OVER                     1* 1* 1 CELLS
>    1  5.505E-02   2.587E-03    -441.474928   -4.415E+02      8.29
>    2  4.038E-02   8.558E-04    -448.172199   -6.697E+00      8.51
>    3  1.140E-02   4.115E-04    -449.557340   -1.385E+00      8.67
>    4  6.011E-03   2.002E-04    -449.788867   -2.315E-01      8.85
>    5  5.628E-03   8.459E-05    -449.845982   -5.712E-02      8.98
>    6  2.612E-03   5.040E-05    -449.859974   -1.399E-02      8.96
>    7  1.385E-03   3.548E-05    -449.865606   -5.633E-03      9.04
>    8  1.138E-03   2.482E-05    -449.869259   -3.652E-03      9.21
>    9  8.843E-04   1.676E-05    -449.871343   -2.084E-03      9.33
>   10  5.861E-04   1.078E-05    -449.872307   -9.642E-04      9.96
>   11  2.867E-04   6.654E-06    -449.872731   -4.239E-04     10.29
>   12  1.944E-04   4.197E-06    -449.872906   -1.746E-04     10.28
>   13  1.196E-04   2.668E-06    -449.872985   -7.941E-05     10.36
>   14  8.614E-05   1.735E-06    -449.873016   -3.061E-05     10.34
>   15  6.943E-05   1.140E-06    -449.873027   -1.104E-05     10.16
>   16  3.397E-05   8.214E-07    -449.873032   -5.018E-06     10.30
>   17  2.415E-05   5.966E-07    -449.873034   -2.411E-06     10.24
>   THIS NEEDS FIRST SOME PROGRAMING !
>   THIS NEEDS FIRST SOME PROGRAMING !
> 
> 
>   THIS NEEDS FIRST SOME PROGRAMING !
>   THIS NEEDS FIRST SOME PROGRAMING !
> 
>   THIS NEEDS FIRST SOME PROGRAMING !
>   THIS NEEDS FIRST SOME PROGRAMING !
> 
>   THIS NEEDS FIRST SOME PROGRAMING !
> 
>   THIS NEEDS FIRST SOME PROGRAMING !
> 
> 
>  PROGRAM STOPS IN SUBROUTINE STRESS|   [PROC=   0]
> 
>  
> 
>  PROGRAM STOPS IN SUBROUTINE STRESS|   [PROC=   3]
>  PROGRAM STOPS IN SUBROUTINE STRESS|   [PROC=   1]
> 
>  
> 
>  PROGRAM STOPS IN SUBROUTINE STRESS|   [PROC=   6]
>  PROGRAM STOPS IN SUBROUTINE STRESS|   [PROC=   4]
> 
>  
> 
>  PROGRAM STOPS IN SUBROUTINE STRESS|   [PROC=   5]
>  PROGRAM STOPS IN SUBROUTINE STRESS|   [PROC=   7]
>  PROGRAM STOPS IN SUBROUTINE STRESS|   [PROC=   2]
> 
> Can someone tell me why it happens and how to solve it.
> 
> thak you very much
> 
>  
> 
> 
> -- USTC Alumni Email System
> 
> 
> ------------------------------------------------------------------------
> 
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Please check all the keywords in the manual. There you also can find
different optimizers for the wavefunction and structure (with this input
file you are using the defaults: DIIS).
Also very recommendable is the CPMD tutorial from Axel Kohlmeyer's page:

http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/cpmd-tutor/index.html


Eddi
-- 

--

=======================================================================
Eduard Schreiner                        e-mail: eduard.schreiner at rub.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-22121
Ruhr-Universitaet Bochum - NC 03/52         Fax:   ++49 (0)234/32-14045
D-44780 Bochum                               http://www.theochem.rub.de
=======================================================================