[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.
More information about the CPMD-list
mailing list