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161 | 161 | - [nbands\_istate](#nbands_istate)
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162 | 162 | - [bands\_to\_print](#bands_to_print)
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163 | 163 | - [if\_separate\_k](#if_separate_k)
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| 164 | + - [out\_elf](#out_elf) |
164 | 165 | - [Density of states](#density-of-states)
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165 | 166 | - [dos\_edelta\_ev](#dos_edelta_ev)
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166 | 167 | - [dos\_sigma](#dos_sigma)
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@@ -1520,7 +1521,7 @@ These variables are used to control the output of properties.
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1520 | 1521 | - **Type**: Integer \[Integer\](optional)
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1521 | 1522 | - **Description**:
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1522 | 1523 | The first integer controls whether to output the charge density on real space grids:
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1523 |
| - - 1. Output the charge density (in Bohr^-3) on real space grids into the density files in the folder `OUT.${suffix}`. The files are named as: |
| 1524 | + - 1: Output the charge density (in Bohr^-3) on real space grids into the density files in the folder `OUT.${suffix}`. The files are named as: |
1524 | 1525 | - nspin = 1: SPIN1_CHG.cube;
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1525 | 1526 | - nspin = 2: SPIN1_CHG.cube, and SPIN2_CHG.cube;
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1526 | 1527 | - nspin = 4: SPIN1_CHG.cube, SPIN2_CHG.cube, SPIN3_CHG.cube, and SPIN4_CHG.cube.
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@@ -1800,6 +1801,19 @@ The band (KS orbital) energy for each (k-point, spin, band) will be printed in t
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1800 | 1801 | - **Description**: Specifies whether to write the partial charge densities for all k-points to individual files or merge them. **Warning**: Enabling symmetry may produce incorrect results due to incorrect k-point weights. Therefore, when calculating partial charge densities, it is strongly recommended to set `symmetry = -1`.
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1801 | 1802 | - **Default**: false
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1802 | 1803 |
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| 1804 | +### out_elf |
| 1805 | + |
| 1806 | +- **Type**: Boolean |
| 1807 | +- **Availability**: Only for Kohn-Sham DFT and Orbital Free DFT. |
| 1808 | +- **Description**: Whether to output the electron localization function (ELF) in the folder `OUT.${suffix}`. The files are named as |
| 1809 | + - nspin = 1: |
| 1810 | + - ELF.cube: ${\rm{ELF}} = \frac{1}{1+\chi^2}$, $\chi = \frac{\frac{1}{2}\sum_{i}{f_i |\nabla\psi_{i}|^2} - \frac{|\nabla\rho|^2}{8\rho}}{\frac{3}{10}(3\pi^2)^{2/3}\rho^{5/3}}$; |
| 1811 | + - nspin = 2: |
| 1812 | + - ELF_SPIN1.cube, ELF_SPIN2.cube: ${\rm{ELF}}_\sigma = \frac{1}{1+\chi_\sigma^2}$, $\chi_\sigma = \frac{\frac{1}{2}\sum_{i}{f_i |\nabla\psi_{i,\sigma}|^2} - \frac{|\nabla\rho_\sigma|^2}{8\rho_\sigma}}{\frac{3}{10}(6\pi^2)^{2/3}\rho_\sigma^{5/3}}$; |
| 1813 | + - ELF.cube: ${\rm{ELF}} = \frac{1}{1+\chi^2}$, $\chi = \frac{\frac{1}{2}\sum_{i,\sigma}{f_i |\nabla\psi_{i,\sigma}|^2} - \sum_{\sigma}{\frac{|\nabla\rho_\sigma|^2}{8\rho_\sigma}}}{\sum_{\sigma}{\frac{3}{10}(6\pi^2)^{2/3}\rho_\sigma^{5/3}}}$; |
| 1814 | + |
| 1815 | +- **Default**: false |
| 1816 | + |
1803 | 1817 | [back to top](#full-list-of-input-keywords)
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1804 | 1818 |
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1805 | 1819 | ## Density of states
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