You signed in with another tab or window. Reload to refresh your session.You signed out in another tab or window. Reload to refresh your session.You switched accounts on another tab or window. Reload to refresh your session.Dismiss alert
Copy file name to clipboardExpand all lines: README.md
+2-2Lines changed: 2 additions & 2 deletions
Display the source diff
Display the rich diff
Original file line number
Diff line number
Diff line change
@@ -72,7 +72,7 @@ Rationale
72
72
| LCALCPOL | LCALCPOL must be set to False (the VASP default). |
73
73
| LCHIMAG | LCHIMAG must be set to False (the VASP default). |
74
74
| LCORR | LCORR must be set to True (the VASP default) for calculations with IALGO = 58. |
75
-
| LDAU / LDAUU / LDAUJ / LDAUL / LDAUTYPE | For DFT$+U$ calculations, all parameters corresponding to $+U$ or $+J$ corrections must exactly match those specified in the relevant MP input set. Alternatively, LDAU = False (DFT) is always acceptable. |
75
+
| LDAU / LDAUU / LDAUJ / LDAUL / LDAUTYPE | For DFT$`+U`$ calculations, all parameters corresponding to $+U$ or $+J$ corrections must exactly match those specified in the relevant MP input set. Alternatively, LDAU = False (DFT) is always acceptable. |
76
76
| LDIPOL | LDIPOL must be set to False (the VASP default). |
77
77
| LMONO | LMONO must be set to False (the VASP default). |
78
78
| LEFG | LEFG must be set to False (the VASP default), unless explicitly specified to be True by the relevant MP input set. |
@@ -110,4 +110,4 @@ Rationale
110
110
| SYMPREC | SYMPREC must be less than or equal to 1e-3 (as this is the maximum value that the Custodian package will set SYMPREC as of March 2024). |
111
111
| SIGMA | There are several rules for setting SIGMA: <ol> <li> SIGMA must be $\leq 0.05$ for non-metals (bandgap $> 0$). </li> <li> SIGMA must be $\leq 0.2$ for a metal (bandgap = 0). </li> <li> For metals, the SIGMA value must be small enough that the entropy term in the energy is $\leq$ 1 meV/atom (as suggested by the VASP manual). </li> </ol> |
112
112
| VCA | MP data does not include Virtual Crystal Approximation (VCA) calculations from VASP. As such, this parameter should not be set. |
113
-
| VASP version | The following versions of VASP are allowed: 5.4.4 or $>$ 6.0.0. Versions $<=$ 5.4.3 are not allowed. Version 6.3.1, for example, is allowed. |
113
+
| VASP version | The following versions of VASP are allowed: 5.4.4 or $>$ 6.0.0. For example, versions $<=$ 5.4.3 are not allowed, whereas version 6.3.1 is allowed. |
0 commit comments