[CPMD-list] Possible bugs with NPT CPMD!

[Axel Kohlmeyer]

On 8/4/06, junwang <junwang at bigred.unl.edu> wrote:
> Dear All:
>
> Recently I did a lot tests on finding a general procedure to implement NPT CPMD. But none of them was really successful.

you don't want to _implement_ NPT but _use_ it with CPMD.
please check your favorate dictionary on the difference in the meaning.

[...]

> Maybe the combination ISOTROPIC CELL/PARRINELLO-RAHMAN is is currently broken as well. He even doubted that I have changed the source code. But I never changed anything in the source codes.
>

please quote me correctly. you wanted to know how you can make ISOTROPIC
CELL to do what you want, and i replied, that you _may have_ to change the
source code.

> Could anyone redo my tests and check if those problems are real bugs?

as i wrote to you before. i _can_ reproduce your findings (with cpmd
version 3.11.1).

axel.
>
>
> Best regards,
> Sincerely,
> Jun WANG
>
> Department of Chemistry
> University of Nebraska-Lincoln
> 536 Hamilton Hall
> Lincoln, NE 68588-0304
> U.S.A.
> E-mail:junwang at unlserve.unl.edu
>        junwang at bigred.unl.edu
>
>
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>
>


-- 
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Axel Kohlmeyer   akohlmey at cmm.chem.upenn.edu   http://www.cmm.upenn.edu
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