[CPMD-list] (no subject)

[Jörg Saßmannshausen]

Dear ?

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All the best from Graz

Jörg


Am Samstag 24 Mai 2008 11:32 schrieb kdong_bj at sina.com:
> Dear everyone,
>  
> After wavefunction optimization, I attempt to run the cp dynamic using NOSE
> thermstat, but the output file gave the foliowing message, ................
>         RORTHO:DIFGAM=
> NaN            
>          ITER
> =           31 
> >           30
>         MAXIMUM NUMBER OF ITERATIONS
> EXCEEDED        PROGRAM STOPS IN SUBROUTINE
> RORTOG|   [PROC=   0] ...............
>  
> How can I modify my input file?
>  
> My input file is as follows and the number of atoms is 512.
>  
> &CPMD
>   MOLECULAR DYNAMICS CP
>   RESTART WAVEFUNTION COORDINATES LATEST
>   1
>   STORE SC=40
>   1000
>   TRAJECTORY XYZ SAMPLE
>   5
>   TIMESTEP
>   10.0
>   MAXSTEP
>   2000
>   NOSE IONS MASSIVE
>     300.d0   3000.d0
>   NOSE ELECTRONS
>     2.d-4  15000.d0
>   CONVERGENCE ORBITALS
>     1.0E-06
>   EMASS
>   600.0
> &END
> &SYSTEM
>   ANGSTROM
>   SYMMETRY
>   1
>   CELL
>   16.8115  1.0  1.0  0  0  0
>   CUTOFF
>   60.0
> &END
> &DFT
>   NEWCODE
>   FUNCTIONAL BLYP
> &END
> &ATOMS
> ..........
>  
>  
>  
>  
>  
>
>  
>
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-- 
*************************************************************
Jörg Saßmannshausen
Institut für Chemische Technologie von Materialien
TU-Graz
Stremayrgasse 16
8010 Graz
Austria

phone: +43 (0)316 873 8954
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homepage: http://sassy.formativ.net/

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