wien2k:scf計算
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wien2k:scf計算 [2020/04/01 15:33] koudai [atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS] |
wien2k:scf計算 [2020/04/01 15:41] koudai [atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS] |
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| ===== atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS ===== | ===== atom 1 has a large sphere , consider setting HDLOs and/or larger LVNS ===== | ||
| - | init_lapw を実行したとき、lstartの段階で、このようなメッセージが出たときはオプション -LVNS X （Xは4から10までの整数）をつけて、エラーが消えるまでXを増やしてください。 | + | init_lapw を実行したとき、lstartの段階でこのようなメッセージが出たときは、オプション -LVNS X （Xは4から10までの整数）をつけて、エラーが消えるまでXを増やしてください。 |
| < | < | ||
| - | $ init_lapw -b -numk 1000 -rkmax 7.5 -lvns 5 | ||
| - | </ | ||
| - | |||
| - | もし" | ||
| - | < | ||
| - | $ setrmt_lapw -r 1 case | ||
| - | $ cp -f case.struct_setrmt case.struct | ||
| $ init_lapw -b -numk 1000 -rkmax 7.5 -lvns 5 | $ init_lapw -b -numk 1000 -rkmax 7.5 -lvns 5 | ||
| </ | </ | ||
wien2k/scf計算.txt · Last modified: 2023/04/23 19:47 by koudai
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