Dear wien2k users and developers,
Small correction to previous mail, structure is saving in
case.struct file only.
Thanking you
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PM, Peter Blaha
pbl...@theochem.tuwien.ac.at wrote:
ForwardedMessage.eml
Subject:
Re: [Wien] Reg: BerryPI calculation
From:
Oleg Rubel oru...@lakeheadu.ca
Date:
10/13/2013 06:14 PM
To:
w...@zeus.theochem.tuwien.ac.**at wien@zeus.theochem.tuwien.ac.at
If you plan to displace one
ForwardedMessage.eml
Subject:
Re: [Wien] Reg: BerryPI calculation
From:
Oleg Rubel oru...@lakeheadu.ca
Date:
10/13/2013 06:14 PM
To:
wien@zeus.theochem.tuwien.ac.at
If you plan to displace one of the equivalent atoms (MULT 1), you need
to split them. This can be done in W2WEB StructGen
...@theochem.tuwien.ac.atwrote:
ForwardedMessage.eml
Subject:
Re: [Wien] Reg: BerryPI calculation
From:
Oleg Rubel oru...@lakeheadu.ca
Date:
10/13/2013 06:14 PM
To:
w...@zeus.theochem.tuwien.ac.**at wien@zeus.theochem.tuwien.ac.at
If you plan to displace one of the equivalent atoms (MULT 1
Dear Wien2k users and developers,
I want to calculate the Born effective charges by using the
BerryPI code which is in interface with the wien2k. I have successfully
installed and ran the examples. In order to calculate the Born effective
charges of particular atom in particular
You can create non equivalent atoms using the w2web interface. You have to
use the split options to divide the two equivalent positions of Atom 1
into two different atoms. And then label them as 1 and 2 which will make
sure that the symmetry operation doesn't realize that you have two
equivalent
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