[CPMD-list] fail to read RESTART?

[Lan-Feng Yuan]

  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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