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
Problems with tutorial 1 [SOLVED]
-
ilukacevic
- Posts: 271
- Joined: Sat Jan 16, 2010 12:05 pm
- Location: Dept. of Physics, University J. J. Strossmayer, Osijek, Croatia
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Re: Problems with tutorial 1
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.
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.
Re: Problems with tutorial 1 [SOLVED]
I didn't saw the in files in the tutorial directory. The solution is already implemented in the file there.
thx lg
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