Search found 7 matches

by koalad
Mon Jun 11, 2018 7:21 am
Forum: Ground state
Topic: how to start from initial charge density in SCF calc.
Replies: 1
Views: 2046

how to start from initial charge density in SCF calc.

Hello abinit users!

Is there a way to start a SCF calculation from a provided charge density?

If I use getden it reads the density only for nscf calculations.

Can anyone help me with this?

Any comments would be most appreciated.

Thank you very much.
by koalad
Wed Jun 06, 2018 4:13 pm
Forum: Ground state
Topic: Energy in NSCF calculations
Replies: 0
Views: 2072

Energy in NSCF calculations

Dear abinit users, I am planning to calculate the decomposed energies (E_Kin, E_XC,.. etc) from a manually generated charge density, in other words, using NSCF calculation. However, it seems like if I run an NSCF calculation, the code does not print the energy. Should I change the code to make an en...
by koalad
Tue Jun 05, 2018 4:27 pm
Forum: Ground state
Topic: calculating energies from NSCF run
Replies: 1
Views: 1917

calculating energies from NSCF run

Hello abinit users! I am planning to calculate the decomposed energies (E_Kin, E_XC,.. etc) from a manually generated charge density, in other words, using NSCF calculation. However, it seems like if I run an NSCF calculation, the code does not print the energy. Should I change the code to make an e...
by koalad
Mon May 21, 2018 8:58 pm
Forum: Link to other codes
Topic: How NL psp. energy is calculated in abinit?
Replies: 1
Views: 7398

How NL psp. energy is calculated in abinit?

Hello everyone, I have a simple question regarding the components of the total energy. After I perform the SCF ground state calculation using norm-conserving pseudopotentials, I get, for example, the following: 1. Kinetic energy = 3.25217926658181E+00 2. Hartree energy = 3.57837152148020E+00 3. XC e...
by koalad
Mon May 14, 2018 10:03 pm
Forum: Ground state
Topic: input charge density generation [SOLVED]
Replies: 4
Views: 3741

Re: input charge density generation [SOLVED]

Thank you so much for your help. I will try what you've said. Thanks!
by koalad
Mon May 14, 2018 6:02 pm
Forum: Ground state
Topic: input charge density generation [SOLVED]
Replies: 4
Views: 3741

Re: input charge density generation [SOLVED]

https://docs.abinit.org/tutorial/base3/ Thanks for your reply. Maybe my question was unclear. I wanted to use a "manually" generated charge density instead of SCF generated charge density. It seems like that the link that you've provided talks about the SCF-generated charge density. Can y...
by koalad
Mon May 14, 2018 4:59 pm
Forum: Ground state
Topic: input charge density generation [SOLVED]
Replies: 4
Views: 3741

input charge density generation [SOLVED]

Hello everyone. I have a question regarding a non self-consistent calculation in abinit. I would like to run a non self-consistent calculation using a charge density that I have "manually" generated. Is there any way that I can "manually" generate a charge density so that the abi...