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

[Axel Kohlmeyer]

>>> "MK" == Martin Konopka <martin.konopka at stuba.sk> writes:

MK> Dear CPMD community,

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

dear martin,

the path-integral part of cpmd does not have the full support for
restart handling, job initialization etc. please try a pimd-wavefunction
optimiztion first, or try normal wavefunction optimization and then
copy the RESTART.1 file to RESTART_1, RESTART_2, and so on.

so time ago i had a shot at making it more consistent with
the (recent) improvements in CPMD's file handling, but it 
soon emerged, that it is non-trivial and i stopped because
there was no real demand.

best regards,
     axel.


--

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Axel Kohlmeyer       e-mail: axel.kohlmeyer at theochem.ruhr-uni-bochum.de
Lehrstuhl fuer Theoretische Chemie          Phone: ++49 (0)234/32-26673
Ruhr-Universitaet Bochum - NC 03/53         Fax:   ++49 (0)234/32-14045
D-44780 Bochum  http://www.theochem.ruhr-uni-bochum.de/~axel.kohlmeyer/
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If you make something idiot-proof, the universe creates a better idiot.