I am new in openmx. After some tests carried out by openmx, i feel that the standard output is quite a mess. In the standard output i can not get the process of scf and geometry Opt. convergence immediately like siesta and vasp. I think it is a better choose that standard output is replaced by the *.out file, and i feel some profiles is not necessary to show for every scf step. like this: Note:
Uene: band energy Ukin: kinetic energy UH0: electric part of screened Coulomb energy UH1: difference electron-electron Coulomb energy Una: neutral atom potential energy Unl: non-local potential energy Uxc0: exchange-correlation energy for alpha spin Uxc1: exchange-correlation energy for beta spin Ucore: core-core Coulomb energy Uhub: LDA+U energy Ucs: constraint energy for spin orientation Uzs: Zeeman term for spin magnetic moment Uzo: Zeeman term for orbital magnetic moment Uef: electric energy by electric field UvdW: semi-empirical vdW energy
(see also PRB 72, 045121(2005) for the energy contributions)
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Re: my first impression of openmx( No.1 )
Date: 2013/09/17 22:41
Name: T. Ozaki
Hi,
The convergences of SCF and geometry can be checked by *.DFTSCF and *.SD, respectively, which are temporal files during calculations, and merged together to form *.out at the last step of the calculation.
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my first impression of openmx
Re: my first impression of openmx