4.2.4. LocSpin file

This file determines sites with localized spins. The file format is as follows.

================================
NlocalSpin     6
================================
========i_0LocSpn_1IteElc ======
================================
    0      1
    1      0
    2      1
    3      0
    4      1
    5      0
    6      1
    7      0
    8      1
    9      0
   10      1
   11      0

File format

• Line 1: Header
• Line 2: [string01] [int01]
• Lines 3-5: Header
• Lines 6-: [int02] [int03].

Parameters

• [string01]

  Type : String (a blank parameter is not allowed)

  Description : A keyword for the total number of localized spins. You can freely give a name to the keyword.

• [int01]

  Type : Int (a blank parameter is not allowed)

  Description : An integer giving the total number of localized spins.

• [int02]

  Type : Int (a blank parameter is not allowed)

  Description : An integer giving a site index (\(0<=\) [int02] \(<\) Nsite).

• [int03]

  Type : Int (a blank parameter is not allowed)

  Description : An integer for selecting an electron state whether the electron state is a localized spin or an itinerant electron state:

  0: Itinerant electron state \(n>\)0: Localized spin state with \(2S=n\).

Use rules

• Headers cannot be omitted.
• A program is terminated when [int01] is different from the total number of localized spins indicated by [int03].
• A program is terminated, when [int02] is different from the total number of sites.
• A program is terminated under the condition [int02] \(<0\) or Nsite \(<=\) [int02].