Differences

This shows you the differences between two versions of the page.

--- quantumespresso:cif2cell [2020/06/27 15:37]
koudai [使い方]
+++ quantumespresso:cif2cell [2021/10/05 20:08] (current)
koudai [使い方]
@@ Line 53: / Line 53: @@
 などとします。
+また、以下のオプションで CELL_PARAMETERS（基本並進ベクトル）と ATOMIC_POSITIONS の種類を指定できます。
-  * オプションなし ... CELL_PARAMETERS {alat}, ATOMIC_POSITIONS {crystal}
+^オプション^CELL_PARAMETERS^ATOMIC_POSITIONS^
-  * <nowiki>--pwscf-atomic-units</nowiki> ... 同上
+|なし|alat|crystal|
-  * <nowiki>--pwscf-alat-units</nowiki> ... CELL_PARAMETERS {alat}, ATOMIC_POSITIONS {alat}
+|<nowiki>--pwscf-atomic-units</nowiki>|alat|crystal|
-  * <nowiki>--pwscf-cartesian</nowiki> ... CELL_PARAMETERS {angstrom}, ATOMIC_POSITIONS {angstrom}
+|<nowiki>--pwscf-alat-units</nowiki>|alat|alat|
-  * <nowiki>--pwscf-cartesian-latticevectors</nowiki> ... CELL_PARAMETERS {angstrom}, ATOMIC_POSITIONS {crystal}
+|<nowiki>--pwscf-cartesian</nowiki>|angstrom|angstrom|
-  * <nowiki>--pwscf-cartesian-positions</nowiki> ... CELL_PARAMETERS {alat}, ATOMIC_POSITIONS {angstrom}
+|<nowiki>--pwscf-cartesian-latticevectors</nowiki>|angstrom|crystal|
+|<nowiki>--pwscf-cartesian-positions</nowiki>|alat|angstrom|

雑多な記録