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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 13:44] koudai [電場勾配] |
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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。 | ||
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-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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-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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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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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: | ||
| | ||
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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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* 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 | + | |
</ | </ | ||
===== 計算結果 ===== | ===== 計算結果 ===== | ||
- | SCF計算が終了したら | + | SCF計算が終了したら |
- | <file - CaGe4.scf0> | + | <file - alpha-CaAlF5.scf0> |
... | ... | ||
- | :VKCOUL : VK-COUL convergence: | + | :VKCOUL : VK-COUL convergence: |
- | | + | |
- | : | + | : |
- | | + | |
- | | + | |
- | V22M TOT/ | + | V22M TOT/ |
- | | + | |
- | V21M TOT/ | + | V21M TOT/ |
- | | + | |
- | 0.39243 0.21987 | + | 0.06173 -3.25169 -0.20544 |
- | 0.00000 | + | 0.92073 -0.20544 -3.64590 |
- | MAIN DIRECTIONS OF THE EFG | + | MAIN DIRECTIONS OF THE EFG |
- | -0.8957 1.0000 0.0000 | + | 0.0043 0.3809 1.0000 |
- | 0.0000 0.0000 1.0000 | + | 0.0866 1.0000 -0.3784 |
- | : | + | : |
- | : | + | : |
- | | + | |
- | : | + | : |
- | | + | |
- | V22 | + | |
- | V22M TOT/ | + | V22M TOT/ |
+ | | ||
+ | V21M TOT/ | ||
+ | |||
+ | | ||
+ | | ||
+ | 0.15501 | ||
+ | |||
+ | MAIN DIRECTIONS OF THE EFG | ||
+ | 0.0072 -0.1150 | ||
+ | | ||
+ | : | ||
+ | |||
+ | : | ||
+ | |||
+ | |||
+ | | ||
+ | : | ||
+ | | ||
+ | V22 | ||
+ | V22M TOT/ | ||
| | ||
V21M TOT/ | V21M TOT/ | ||
- | 1.21144 -1.40063 | + | -7.05397 -0.01957 |
- | -1.40063 -2.09428 | + | -0.01957 8.98490 |
- | 0.00000 | + | 0.00000 |
- | MAIN DIRECTIONS OF THE EFG | + | MAIN DIRECTIONS OF THE EFG |
- | -0.3667 | + | 0.0012 |
0.0000 | 0.0000 | ||
- | :ANG002: ANGLE WITH OLD X-AXIS = 20.1 | + | :ANG003: ANGLE WITH OLD X-AXIS = 0.1 |
- | :ETA002: | + | :ETA003: |
- | | + | |
- | :EFG003: EFG | + | :EFG004: EFG |
- | | + | |
- | | + | |
- | V22M TOT/ | + | V22M TOT/ |
| | ||
V21M TOT/ | V21M TOT/ | ||
- | 2.15594 | + | -2.25260 0.15884 |
- | -2.22503 -3.63402 | + | 0.15884 0.24637 |
- | 0.00000 | + | 0.00000 |
- | MAIN DIRECTIONS OF THE EFG | + | MAIN DIRECTIONS OF THE EFG |
- | -0.3399 | + | -0.0633 |
0.0000 | 0.0000 | ||
- | :ANG003: ANGLE WITH OLD X-AXIS = | + | :ANG004: ANGLE WITH OLD X-AXIS = 3.6 |
+ | |||
+ | : | ||
+ | |||
+ | |||
+ | | ||
+ | : | ||
+ | | ||
+ | | ||
+ | V22M TOT/ | ||
+ | | ||
+ | V21M TOT/ | ||
+ | |||
+ | | ||
+ | | ||
+ | 0.27118 | ||
+ | |||
+ | MAIN DIRECTIONS OF THE EFG | ||
+ | 0.0104 -0.0763 | ||
+ | | ||
+ | : | ||
- | :ETA003: | + | :ETA005: |
... | ... | ||
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がEFG計算の結果です。 | がEFG計算の結果です。 | ||
- | 以下では1番目の原子(今の例ではCa)を使って見方を解説します。 | + | 以下では5番目の原子(今の例ではAl)を使って見方を解説します。 |
==== 電場勾配 ==== | ==== 電場勾配 ==== | ||
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* 電気四重極モーメント一覧 https:// | * 電気四重極モーメント一覧 https:// | ||
- | * 例えば43Caですと $Q=4.3~\mathrm{[\times 10^{-28}m^2]}$ です | + | * 例えば43Alですと $Q=14.9~\mathrm{[\times 10^{-28}m^2]}$ です |
* bはバーンという単位で、$1~\mathrm{[b]} = 10^{-28}~\mathrm{[m^2]}$です | * bはバーンという単位で、$1~\mathrm{[b]} = 10^{-28}~\mathrm{[m^2]}$です | ||