[CPMD-list] How to initialize PIMD without RESTART_ files

Martin Konopka martin.konopka at stuba.sk
Tue Nov 9 09:54:07 CET 2004


Dear CPMD community,

Can someone advise me what necessary ingredients to the input file am I
missing? I would like to start a basic PIMD run (primitive variables)
with e.g. H2 molecule from scratch but the program (v3.9.1) complaints
about missing restart files (although I am not using the RESTART keyword).
My input file looks like


&CPMD
  PATH INTEGRAL
  MOLECULAR DYNAMICS BO
  CONVERGENCE ORBITALS
    1.0D-6
  MAXSTEP
    1000
  NOSE IONS MASSIVE
    300.0D0  4000.0D0
  NOSE PARAMETERS
    4  0  0  1.0D0  7  1
  TIMESTEP
    30.0D0
  TRAJECTORY SAMPLE
    1
  SPLINE POINTS QFUNCTIONS
    2001
  CENTER MOLECULE OFF
  MEMORY BIG
&END

&PIMD
  INITIALIZATION
  GENERATE REPLICAS
  DEBROGLIE
    500.0D0
  TROTTER DIMENSION
    10
&END

&DFT
  NEWCODE
  GRADIENT CORRECTION PBEX PBEC
  GC-CUTOFF
    5.0D-5
&END

&SYSTEM
  SYMMETRY
    0
  POISSON SOLVER TUCKERMAN
  ANGSTROM
  CELL
    8.0D0  1.0D0  1.0D0  0.0D0  0.0D0  0.0D0
  CUTOFF
    25.0D0
  CHARGE
    0
&END

&ATOMS
*H.uspp BINARY NEWF TPSEU
  LMAX=S
  2
    4.0D0  4.0D0  4.4D0
    4.0D0  4.0D0  3.6D0
&END


On the output I can see


 ***   PI_MDPT| THE NEW SIZE OF THE PROGRAM IS   14908/  24368 kBYTES ***
  14632/  24296
 ****************************************************************
 THERMOSTATS: CHANGE IONIC NOSE FREQUENCIES IN PATH INTEGRAL CASE
 FOR PRIMITIVE PROPAGATOR
    CHARACTERISTIC FREQUENCY FOR IP=1 :     4138.13 CM**-1
    CHARACTERISTIC FREQUENCY FOR IP>1 :     4138.13 CM**-1
 ****************************************************************


 ZHRWF| RESTART FILE NOT FOUND:                       ./RESTART_1


 PROGRAM STOPS IN SUBROUTINE ZHRWF|  FILE NOT FOUND  [PROC=   0]


Thank you very much.
Best regards

Martin Konopka.



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