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
»
SCF calculation during DOS calculation
« previous
next »
Print
Pages: [
1
]
Go Down
Author
Topic: SCF calculation during DOS calculation (Read 3903 times)
0 Members and 1 Guest are viewing this topic.
Manish95
Heavy QuantumATK user
Posts: 35
Reputation: 0
SCF calculation during DOS calculation
«
on:
January 30, 2019, 07:21 »
I have optimized the geometry of a 5x5 MoS2 monolayer supercell with a Sulfur vacancy. Now I need to find out its DOS, do I need to perform the SCF iteration again?
Logged
Ulrik G. Vej-Hansen
QuantumATK Staff
Supreme QuantumATK Wizard
Posts: 426
Country:
Reputation: 9
Re: SCF calculation during DOS calculation
«
Reply #1 on:
January 30, 2019, 09:58 »
No, you may use what is called "Analysis from file" as described here:
https://docs.quantumwise.com/tutorials/compute_from_converged_simulations/compute_from_converged_simulations.html
Logged
Print
Pages: [
1
]
Go Up
« previous
next »
QuantumATK Forum
»
QuantumATK
»
General Questions and Answers
»
SCF calculation during DOS calculation