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wien2k:電場勾配 [2020/04/02 19:36] koudai [計算結果] |
wien2k:電場勾配 [2020/04/02 19:47] koudai [計算結果] |
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- 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 2000 -rkmax 7.0 | + | $ init_lapw -b -numk 100 -rkmax 7.0 |
$ run_lapw -ec 0.000001 -cc 0.000001 -i 100 -p | $ run_lapw -ec 0.000001 -cc 0.000001 -i 100 -p | ||
</ | </ | ||
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:VKCOUL : VK-COUL convergence: | :VKCOUL : VK-COUL convergence: | ||
- | | + | |
- | : | + | : |
- | | + | |
- | | + | |
- | V22M TOT/ | + | V22M TOT/ |
- | | + | |
- | V21M TOT/ | + | V21M TOT/ |
- | 6.90223 0.06182 0.92145 6.98229 | + | 6.90150 0.06185 0.92134 6.98155 |
- | 0.06182 -3.25365 -0.20537 | + | 0.06185 -3.25329 -0.20536 |
- | 0.92145 -0.20537 -3.64858 | + | 0.92134 -0.20536 -3.64821 |
MAIN DIRECTIONS OF THE EFG | MAIN DIRECTIONS OF THE EFG | ||
Line 97: | Line 97: | ||
- | | + | |
- | : | + | : |
- | | + | |
- | | + | |
- | V22M TOT/ | + | V22M TOT/ |
- | | + | |
- | V21M TOT/ | + | V21M TOT/ |
- | -5.20181 -0.04398 0.15546 -5.20427 | + | -5.20136 -0.04393 0.15543 -5.20382 |
- | -0.04398 -0.49895 -0.72140 | + | -0.04393 -0.49886 -0.72130 |
- | 0.15546 -0.72140 5.70076 | + | 0.15543 -0.72130 5.70022 |
- | MAIN DIRECTIONS OF THE EFG | + | MAIN DIRECTIONS OF THE EFG |
0.0072 -0.1149 | 0.0072 -0.1149 | ||
| | ||
: | : | ||
- | : | + | : |
- | | + | |
- | : | + | : |
- | | + | |
- | | + | |
V22M TOT/ | V22M TOT/ | ||
| | ||
V21M TOT/ | V21M TOT/ | ||
- | -7.05536 -0.01953 | + | -7.05479 -0.01953 |
- | | + | |
- | 0.00000 | + | 0.00000 |
MAIN DIRECTIONS OF THE EFG | MAIN DIRECTIONS OF THE EFG | ||
Line 137: | Line 137: | ||
- | | + | |
- | : | + | : |
| | ||
- | | + | |
- | V22M TOT/ | + | V22M TOT/ |
| | ||
V21M TOT/ | V21M TOT/ | ||
- | -2.25240 0.15886 | + | -2.25237 0.15884 |
- | 0.15886 0.24454 | + | 0.15884 0.24450 |
- | 0.00000 | + | 0.00000 |
MAIN DIRECTIONS OF THE EFG | MAIN DIRECTIONS OF THE EFG | ||
Line 154: | Line 154: | ||
: | : | ||
- | : | + | : |
- | | + | |
- | : | + | : |
- | | + | |
- | | + | |
- | V22M TOT/ | + | V22M TOT/ |
- | | + | |
- | V21M TOT/ | + | V21M TOT/ |
- | -2.85833 -0.03752 0.27084 -2.88523 | + | -2.85854 -0.03740 0.27082 -2.88543 |
- | -0.03752 2.95110 0.23493 | + | -0.03740 2.95115 0.23490 |
- | 0.27084 0.23493 -0.09276 | + | 0.27082 0.23490 -0.09260 |
- | MAIN DIRECTIONS OF THE EFG | + | MAIN DIRECTIONS OF THE EFG |
- | 0.0104 -0.0762 | + | 0.0103 -0.0762 |
- | -0.0979 | + | -0.0978 |
: | : | ||
- | : | + | : |
... | ... |