QuantumATK Forum
Welcome,
Guest
. Please
login
or
register
.
Did you miss your
activation email
?
1 Hour
1 Day
1 Week
1 Month
Forever
Login with username, password and session length
News:
QuantumATK W-2024.09 version released on Sep 9, 2024
Home
Help
Search
Login
Register
QuantumATK Forum
»
QuantumATK
»
General Questions and Answers
»
translating atoms in VNL
« previous
next »
Print
Pages: [
1
]
Go Down
Author
Topic: translating atoms in VNL (Read 4216 times)
0 Members and 1 Guest are viewing this topic.
Zexter
Heavy QuantumATK user
Posts: 53
Country:
Reputation: 0
translating atoms in VNL
«
on:
December 20, 2010, 06:56 »
Hi
I want to translate the atoms through script file but ended up with the following error attached here with.I tried to translate through the translate option in the menu bar which doesn't works well because when saved the file opens with new atomic coordinates.so please help me in getting the error fixed.
Logged
Anders Blom
QuantumATK Staff
Supreme QuantumATK Wizard
Posts: 5576
Country:
Reputation: 96
Re: translating atoms in VNL
«
Reply #1 on:
December 20, 2010, 09:28 »
There are several small mistakes in the script. The attached script works, although the atoms seem a big mangled up...
Logged
Zexter
Heavy QuantumATK user
Posts: 53
Country:
Reputation: 0
Re: translating atoms in VNL
«
Reply #2 on:
December 20, 2010, 11:34 »
Sorry for the mangled up arrangement. I here have the cleared up file where the total no.of atoms is 274. I have defined the elements of 274 C atoms and have their corresponding coordinates setted up. But it strikes the error no.of atoms and coordinates does not match.I have checked individually on the count of the no.of atoms and their corresponding coordinates.It still zeros out on my 274 value.
Logged
Anders Blom
QuantumATK Staff
Supreme QuantumATK Wizard
Posts: 5576
Country:
Reputation: 96
Re: translating atoms in VNL
«
Reply #3 on:
December 20, 2010, 12:32 »
When you do "*Angstrom", your list is actually again converted to a numpy quantity, so "+" will not concatenate the lists. See attachment.
Logged
Print
Pages: [
1
]
Go Up
« previous
next »
QuantumATK Forum
»
QuantumATK
»
General Questions and Answers
»
translating atoms in VNL