ABINIT Discussion Forums

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.

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...

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...

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...

Thank you so much for your help. I will try what you've said. Thanks!

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...

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...