wien2k:電場勾配
Differences
This shows you the differences between two versions of the page.
| Both sides previous revision Previous revision | Next revision Both sides next revision | ||
|
wien2k:電場勾配 [2020/04/02 13:38] koudai [SCF計算] |
wien2k:電場勾配 [2020/04/02 13:41] koudai [例：α-CaAlF5] |
||
|---|---|---|---|
| Line 21: | 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: | ||
| | | ||
| Line 30: | 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: | ||
| | | ||
| Line 37: | 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: | ||
| | | ||
| Line 44: | 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 51: | 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: | ||
| | | ||
wien2k/電場勾配.txt · Last modified: 2021/06/27 22:04 (external edit)
Page Tools
Except where otherwise noted, content on this wiki is licensed under the following license: CC Attribution-Share Alike 4.0 International
