[CPMD-list] position restraints not working

[Martin Konopka]

Dear CPMD developers,

I am trying to use the position restraints implemented in CPMD 3.11.1.
It seems failing to work. Restraints are not kept. You can see my test
example in test_respos_H2.tar.bz2 . (It is rather artificial system
- just for the test purpose.)

I have also my own implementation of position restraints (which I
programmed very recently not knowing that position restraints are
to become available in CPMD 3.11.1). My implementation works (but not
with geometry optimization). It is only slighly less general in the
sense that it uses d0 = 0. If there is an interest I can send patch
files for my implementation or even try to correct the existing
official implementation in 3.11.1 - please let me know what do you think
about it.

Greetings,
Martin Konopka.

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Dr. Martin Konopka                   tel: +421-(0)2-60291714
Dept. of Physics, CCMS               fax: +421-(0)2-65411483
Slovak University of Technology
Ilkovicova 3, 812 19 Bratislava, Slovakia

http://www.ccms.elf.stuba.sk/konopka.html
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