[CPMD-list] fail to read RESTART?

[Nisanth Nair]

Hi Lan,

You are trying to read some information which is not in the 
restart file. Don't restart the velocities and Nose information from a 
restart file after the wavefunction or geometry optimization! 

With best regards,
Nisanth


 On Wed, 20 Dec 2006, Lan-Feng Yuan wrote:

>   Dear CPMD people,
> 
>   Sometimes I meet strange cases where a RESTART file cannot be read into a MD
> run. For example, for the molecule H2, a RESTART file is generated by:
> 
> &CPMD
>  CENTER MOLECULE
>  ISOLATED MOLECULE 
>  OPTIMIZE WAVEFUNCTION
>  CONVERGENCE ORBITALS
>   1.D-8
> &END
> 
> &DFT
>  FUNCTIONAL PBE
> &END
> 
> &SYSTEM
>  ANGSTROM
>  SYMMETRY
>   1
>  CELL
>   5.000 1. 1.    0.0 0.0 0.0
>  CUTOFF
>   80.00
> &END
> 
> &ATOMS
>  ISOTOPE
>   1.007825
> *H_MT_PBE.psp              KLEINMAN-BYLANDER
>   LMAX=S
> 2
> 2.290887532260      2.270887532267      2.280887532298
> 2.719112467740      2.739112467733      2.711312467702
> &END
> 
>   Then I try to read it to start a MD simulation:
> 
> &CPMD
>  CENTER MOLECULE
>  MOLECULAR DYNAMICS CP
>  CONVERGENCE ORBITALS
>   1.D-7
>  EMASS
>   100 
>  TIMESTEP
>   1.5 
>  NOSE IONS MASSIVE
>   300.0 5000.0
>  NOSE PARAMETER
>   20 0 0 6. 625 4
>  MAXSTEP
>   20000
>  TRAJECTORY XYZ
>  RESTART COORDINATES CELL WAVEFUNCTIONS VELOCITIES LATEST NOSEP
>  STORE
>   500
> &END
> 
> &DFT
>  NEWCODE
>  FUNCTIONAL PBE
> &END
> 
> &SYSTEM
>  ANGSTROM
>  SYMMETRY
>   1
>  CELL
>   5.000 1. 1.    0.0 0.0 0.0
>  CUTOFF
>   80.00
> &END
> 
>   But the program outputs a lot of "NaN":
> 
>  CPU TIME FOR INITIALIZATION:                        0.44 SECONDS
> 
>    ATOM          COORDINATES            GRADIENTS (-FORCES)
>    1  H  4.3292  4.2914  4.3103  NaN        NaN        NaN       
>    2  H  5.1384  5.1762  5.1236  NaN        NaN        NaN       
> 
>  TOTAL INTEGRATED ELECTRONIC DENSITY
>     IN G-SPACE =                                     Infinity    
>     IN R-SPACE =                                     NaN         
> 
>  (K+E1+L+N+X)           TOTAL ENERGY =   NaN                 A.U.
>  (K)                  KINETIC ENERGY =   NaN                 A.U.
>  (E1=A-S+R)     ELECTROSTATIC ENERGY =   NaN                 A.U.
>  (S)                           ESELF =            0.66490380 A.U.
>  (R)                             ESR =            0.15685511 A.U.
>  (L)    LOCAL PSEUDOPOTENTIAL ENERGY =   NaN                 A.U.
>  (N)      N-L PSEUDOPOTENTIAL ENERGY =            0.00000000 A.U.
>  (X)     EXCHANGE-CORRELATION ENERGY =            0.00000000 A.U.
>           GRADIENT CORRECTION ENERGY =            0.00000000 A.U.
>  
>        NFI    EKINC   TEMPP           EKS      ECLASSIC          EHAM         DIS 
>   TCPU
>          1 NaN      NaN     NaN           NaN           NaN             0.204E-11 
>   0.47
>          2 NaN      NaN     NaN           NaN           NaN           NaN         
>   0.40
>          3 NaN      NaN     NaN           NaN           NaN           NaN         
>   0.43
>          4 NaN      NaN     NaN           NaN           NaN           NaN         
>   0.41
>          5 NaN      NaN     NaN           NaN           NaN           NaN         
>   0.40
>          6 NaN      NaN     NaN           NaN           NaN           NaN         
>   0.41
> 
>   In some other cases of the same problem, I can make the RESTART read correctly
> by adjusting some parameters (like Nose frequency or number of CPUs; funny, isn't
> it?). However, for this H2 thing, I get no luck. This same trouble occurs in both
> 3.10 and 3.11.
> 
>   Did anyone see this problem before? Your help will be greatly appreciated. Thank
> you very much!
> 
>   Lan-Feng
> 
> 
> 
> 
> ------------------------------
> -------------------------------------------------
> Dr. Lan-Feng Yuan,
> Associate Professor,
> Hefei National Laboratory for Physical Sciences at the Microscale,
> University of Science and Technology of China,
> Hefei, Anhui 230026, People's Republic of China
> Email: yuanlf at ustc.edu.cn
> Telephone: 86-551-3600994
> -------------------------------------------------
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> 

=========================================================================== 
 Dr. Nisanth N. Nair
 Lehrstuhl fuer Theoretische Chemie   Tel: ++49 (0)234 32 22121
 Ruhr-Universitaet Bochum                Fax: ++49 (0)234 32 14045
 Universitaetstrasse 150
 D-44801 Bochum, Germany
 Email: nisanth.nair at theochem.ruhr-uni-bochum.de
 Web  : http://www.theochem.ruhr-uni-bochum.de
===========================================================================