ABINIT Discussion Forums

Posted: **Sun Nov 01, 2015 2:09 pm**

Hello, plz. don`t hit me, but I don't know where I should open this trad.
I have Problems with tutorial 1.2, where I should vary the distance from 1..2 bohr. Hence vary xcart. I don't know if I already made a mistake in filenames or storage past.
I crated a new Work1_2 in Work and copied the files: tbase1_x.files, tbase1_2.in and tbase1_2.out. Then I chanced the filenames in tbase1_x.files. And I tried to implement an arithmetic series like described for ecut: ndtset 6 ecut: 10 ecut+ 5 so for cat I estimated maybe
ndtset 20
xcart: -0.5 0.0 0.0 0.5 0.0 0.0 xcart+ 0.025
I know this must be wrong but I have no idea how to do??
thx
maths

Posted: **Mon Nov 02, 2015 9:18 am**

Hi!

It's a good idea how to change the distance between the atoms. But you to modify it a little. You lack the increase in 'y' and 'z' coordinates (xcart+). So, what you need is

xcart: -0.5 0.0 0.0 0.5 0.0 0.0
xcart+ 0.025 0.0 0.0

But even this way you wouldn't obtain what you wanted, since this will only translate your molecule. This is because 'xcart+' affects both atomic positions included in 'xcart'. The simplest way is to specify the coordinates explicitly for each wanted distance

xcart1 -0.5 0.0 0.0 0.5 0.0 0.0
xcart2 -0.55 0.0 0.0 0.55 0.0 0.0
xcart3 -0.6 0.0 0.0 0.6 0.0 0.0
....

Hope this helps.

Best regards,

Igor L.

Posted: **Tue Nov 03, 2015 2:27 pm**

I didn't saw the in files in the tutorial directory. The solution is already implemented in the file there.

Code: Select all

ndtset 21               # 21 datasets
xcart:  -0.5   0.0 0.0  # The starting values of the
         0.5   0.0 0.0  # atomic coordinates
xcart+  -0.025 0.0 0.0  # The increment of xcart from one dataset to the other
         0.025 0.0 0.0  #

thx lg

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Problems with tutorial 1

Problems with tutorial 1

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Re: Problems with tutorial 1 [SOLVED]