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wien2k:電場勾配 [2020/04/02 15:39] koudai [例:α-CaAlF5] |
wien2k:電場勾配 [2020/04/02 19:36] koudai [計算結果] |
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* https:// | * https:// | ||
- | * この論文によると、構造最適化して計算したほうが良いということですが、今回はチュートリアルのために構造最適化前の結果を示します。 | + | * この論文によると、構造最適化して計算したほうが良いということですが、今回はチュートリアルですので構造最適化前の結果を示します。 |
===== SCF計算 ===== | ===== SCF計算 ===== | ||
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... | ... | ||
- | :VKCOUL : VK-COUL convergence: | + | :VKCOUL : VK-COUL convergence: |
- | | + | |
- | : | + | : |
- | | + | |
- | | + | |
- | V22M TOT/ | + | V22M TOT/ |
- | | + | |
- | V21M TOT/ | + | V21M TOT/ |
- | 6.89759 0.06173 0.92073 6.97758 | + | 6.90223 0.06182 0.92145 6.98229 |
- | 0.06173 -3.25169 -0.20544 | + | 0.06182 -3.25365 -0.20537 |
- | 0.92073 -0.20544 -3.64590 | + | 0.92145 -0.20537 -3.64858 |
- | MAIN DIRECTIONS OF THE EFG | + | MAIN DIRECTIONS OF THE EFG |
- | 0.0043 | + | 0.0043 |
- | 0.0866 | + | 0.0866 |
: | : | ||
- | : | + | : |
- | | + | |
- | : | + | : |
- | | + | |
- | | + | |
- | V22M TOT/ | + | V22M TOT/ |
- | | + | |
- | V21M TOT/ | + | V21M TOT/ |
- | -5.20002 -0.04393 0.15501 -5.20247 | + | -5.20181 -0.04398 0.15546 -5.20427 |
- | -0.04393 -0.49554 -0.72116 | + | -0.04398 -0.49895 -0.72140 |
- | 0.15501 -0.72116 5.69556 | + | 0.15546 -0.72140 5.70076 |
- | MAIN DIRECTIONS OF THE EFG | + | MAIN DIRECTIONS OF THE EFG |
- | 0.0072 -0.1150 | + | 0.0072 -0.1149 |
- | -0.0137 | + | -0.0138 |
: | : | ||
- | : | + | : |
- | | + | |
- | : | + | : |
- | | + | |
- | | + | |
- | V22M TOT/ | + | V22M TOT/ |
| | ||
V21M TOT/ | V21M TOT/ | ||
- | -7.05397 -0.01957 | + | -7.05536 -0.01953 |
- | -0.01957 8.98490 | + | -0.01953 8.98940 |
- | 0.00000 | + | 0.00000 |
MAIN DIRECTIONS OF THE EFG | MAIN DIRECTIONS OF THE EFG | ||
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: | : | ||
- | : | + | : |
- | | + | |
- | : | + | : |
- | | + | |
- | | + | |
- | V22M TOT/ | + | V22M TOT/ |
| | ||
V21M TOT/ | V21M TOT/ | ||
- | -2.25260 0.15884 | + | -2.25240 0.15886 |
- | 0.15884 0.24637 | + | 0.15886 0.24454 |
- | 0.00000 | + | 0.00000 |
- | MAIN DIRECTIONS OF THE EFG | + | MAIN DIRECTIONS OF THE EFG |
- | -0.0633 | + | -0.0634 |
0.0000 | 0.0000 | ||
: | : | ||
- | : | + | : |
- | | + | |
- | : | + | : |
- | | + | |
- | | + | |
- | V22M TOT/ | + | V22M TOT/ |
- | | + | |
- | V21M TOT/ | + | V21M TOT/ |
- | -2.86036 -0.03759 0.27118 -2.88730 | + | -2.85833 -0.03752 0.27084 -2.88523 |
- | -0.03759 2.95244 0.23527 | + | -0.03752 2.95110 0.23493 |
- | 0.27118 0.23527 -0.09208 | + | 0.27084 0.23493 -0.09276 |
MAIN DIRECTIONS OF THE EFG | MAIN DIRECTIONS OF THE EFG | ||
- | 0.0104 -0.0763 | + | 0.0104 -0.0762 |
- | | + | |
: | : | ||
- | : | + | : |
... | ... |