|
20 | 20 | - [kspacing](#kspacing) |
21 | 21 | - [min\_dist\_coef](#min_dist_coef) |
22 | 22 | - [device](#device) |
23 | | - - [nb2d](#nb2d) |
24 | 23 | - [precision](#precision) |
| 24 | + - [nb2d](#nb2d) |
25 | 25 | - [Variables related to input files](#variables-related-to-input-files) |
26 | 26 | - [stru\_file](#stru_file) |
27 | 27 | - [kpoint\_file](#kpoint_file) |
|
224 | 224 | - [of\_ml\_q](#of_ml_q) |
225 | 225 | - [of\_ml\_tanhp](#of_ml_tanhp) |
226 | 226 | - [of\_ml\_tanhq](#of_ml_tanhq) |
| 227 | + - [of\_ml\_chi\_p](#of_ml_chi_p) |
| 228 | + - [of\_ml\_chi\_q](#of_ml_chi_q) |
227 | 229 | - [of\_ml\_gammanl](#of_ml_gammanl) |
228 | 230 | - [of\_ml\_pnl](#of_ml_pnl) |
229 | 231 | - [of\_ml\_qnl](#of_ml_qnl) |
|
234 | 236 | - [of\_ml\_tanh\_qnl](#of_ml_tanh_qnl) |
235 | 237 | - [of\_ml\_tanhp\_nl](#of_ml_tanhp_nl) |
236 | 238 | - [of\_ml\_tanhq\_nl](#of_ml_tanhq_nl) |
237 | | - - [of\_ml\_chi\_p](#of_ml_chi_p) |
238 | | - - [of\_ml\_chi\_q](#of_ml_chi_q) |
239 | 239 | - [of\_ml\_chi\_xi](#of_ml_chi_xi) |
240 | 240 | - [of\_ml\_chi\_pnl](#of_ml_chi_pnl) |
241 | 241 | - [of\_ml\_chi\_qnl](#of_ml_chi_qnl) |
@@ -1246,10 +1246,8 @@ Note: In new angle mixing, you should set `mixing_beta_mag >> mixing_beta`. The |
1246 | 1246 |
|
1247 | 1247 | - **Type**: Integer |
1248 | 1248 | - **Description**: Choose the calculation method of convergence criterion. |
1249 | | - - **1**: the criterion is defined as $\Delta\rho_G = \frac{1}{2}\iint{\frac{\Delta\rho(r)\Delta\rho(r')}{|r-r'|}d^3r d^3r'}$. |
1250 | | - - **2**: the criterion is defined as $\Delta\rho_R = \frac{1}{N_e}\int{|\Delta\rho(r)|d^3r}$, where $N_e$ is the number of electron. |
1251 | | - |
1252 | | - Note: This parameter is still under testing and the default setting is usually sufficient. |
| 1249 | + - **1**: the criterion is defined as $\Delta\rho_G = \frac{1}{2}\iint{\frac{\Delta\rho(r)\Delta\rho(r')}{|r-r'|}d^3r d^3r'}$, which is used in SCF of PW basis with unit Ry. |
| 1250 | + - **2**: the criterion is defined as $\Delta\rho_R = \frac{1}{N_e}\int{|\Delta\rho(r)|d^3r}$, where $N_e$ is the number of electron, which is used in SCF of LCAO without any unit. |
1253 | 1251 |
|
1254 | 1252 | - **Default**: 1 (plane-wave basis), or 2 (localized atomic orbital basis). |
1255 | 1253 |
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