wien2k:電場勾配
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wien2k:電場勾配 [2020/04/02 13:32] koudai [例：CaGa4] |
wien2k:電場勾配 [2020/04/02 13:41] koudai [例：α-CaAlF5] |
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| ====== 例：α-CaAlF5 ====== | ====== 例：α-CaAlF5 ====== | ||
| + | プロジェクト名を alpha-CaAlF5とします。 | ||
| 以下の論文の結晶構造から作成しました。 | 以下の論文の結晶構造から作成しました。 | ||
| Line 20: | Line 21: | ||
| -1: X=0.77890000 Y=0.88700000 Z=0.01780000 | -1: X=0.77890000 Y=0.88700000 Z=0.01780000 | ||
| -1: X=0.22110000 Y=0.11300000 Z=0.98220000 | -1: X=0.22110000 Y=0.11300000 Z=0.98220000 | ||
| - | F NPT= 781 R0=.000100000 RMT= 2.00000 Z: | + | F NPT= 781 R0=.000100000 RMT= 1.6800 Z: |
| LOCAL ROT MATRIX: | LOCAL ROT MATRIX: | ||
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| Line 29: | Line 30: | ||
| -2: X=0.51140000 Y=0.47370000 Z=0.21690000 | -2: X=0.51140000 Y=0.47370000 Z=0.21690000 | ||
| -2: X=0.48860000 Y=0.52630000 Z=0.78310000 | -2: X=0.48860000 Y=0.52630000 Z=0.78310000 | ||
| - | F NPT= 781 R0=.000100000 RMT= 2.00000 Z: | + | F NPT= 781 R0=.000100000 RMT= 1.6800 Z: |
| LOCAL ROT MATRIX: | LOCAL ROT MATRIX: | ||
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| Line 36: | Line 37: | ||
| MULT= 2 ISPLIT=15 | MULT= 2 ISPLIT=15 | ||
| -3: X=0.00000000 Y=0.75000000 Z=0.94220000 | -3: X=0.00000000 Y=0.75000000 Z=0.94220000 | ||
| - | F NPT= 781 R0=.000100000 RMT= 2.00000 Z: | + | F NPT= 781 R0=.000100000 RMT= 1.6800 Z: |
| LOCAL ROT MATRIX: | LOCAL ROT MATRIX: | ||
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| Line 43: | Line 44: | ||
| MULT= 2 ISPLIT=15 | MULT= 2 ISPLIT=15 | ||
| -4: X=0.00000000 Y=0.75000000 Z=0.54240000 | -4: X=0.00000000 Y=0.75000000 Z=0.54240000 | ||
| - | Ca | + | Ca |
| LOCAL ROT MATRIX: | LOCAL ROT MATRIX: | ||
| | | ||
| Line 50: | Line 51: | ||
| MULT= 2 ISPLIT=15 | MULT= 2 ISPLIT=15 | ||
| -5: X=0.00000000 Y=0.50000000 Z=0.00000000 | -5: X=0.00000000 Y=0.50000000 Z=0.00000000 | ||
| - | Al | + | Al |
| LOCAL ROT MATRIX: | LOCAL ROT MATRIX: | ||
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| Line 61: | Line 62: | ||
| * https:// | * https:// | ||
| + | ===== SCF計算 ===== | ||
| - 内部構造最適化を行います< | - 内部構造最適化を行います< | ||
| $ init_lapw -b -numk 1000 -rkmax 7.0 | $ init_lapw -b -numk 1000 -rkmax 7.0 | ||
| - | $ run_lapw -cc 0.001 -ec 0.0001 -fc 0.5 -i 100 -p -min | + | $ run_lapw -ec 0.0001 -cc 0.001 -fc 0.5 -i 100 -p -min |
| </ | </ | ||
| - 収束を厳し目にして、SCF計算を再実行します< | - 収束を厳し目にして、SCF計算を再実行します< | ||
| - | $ init_lapw -b -numk 20000 -rkmax 7.5 -lvns 5 | + | $ run_lapw -ec 0.000001 -cc 0.000001 -i 100 -p -NI |
| - | $ run_lapw -ec 0.000001 -cc 0.000001 -i 100 -p | + | |
| </ | </ | ||
wien2k/電場勾配.txt · Last modified: 2021/06/27 22:04 (external edit)
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