[CP2K:91] Re: print the MD step number in MOLECULAR_STATES file

Teodoro Laino teodor... at gmail.com
Sun May 27 22:30:41 CEST 2007


so the problem is the localization section and not the  
MOLECULAR_STATES section...

I added a new keyword (MOLECULAR_DIPOLES, it's a logical) inside the  
PRINT%LOCALIZATION..
By default is true (so that the preceding behavior is not changed)..

you will see a name with a slightly changed name and with the index  
as desired
teo

On 27 May 2007, at 20:44, lmliu wrote:

> output (old name, MOLECULAR_STATES, and new Name :MOLECULAR_DIPOLES)
>                            # molecule nr, charge, dipole vector,  
> dipole (Debye)
>      1    1.000000   -0.000300   -0.005936   -0.006608    0.008888
>      2    1.000000    0.000103   -0.001241    0.016325    0.016373

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20070527/b7195d8f/attachment.html>


More information about the CP2K-user mailing list