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my first impression of openmx
Date: 2013/09/17 10:12
Name: yugd   <>


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:

Utot = Ukin+UH0+UH1+Una+Unl+Uxc0+Uxc1+Ucore+Uhub+Ucs+Uzs+Uzo+Uef+UvdW

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


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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