exercises:2019_conexs_newcastle:ex3
Differences
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exercises:2019_conexs_newcastle:ex3 [2019/09/12 09:30] – [Part 2: XAS calculations] abussy | exercises:2019_conexs_newcastle:ex3 [2019/09/13 10:57] – [Part 2: XAS calculations] abussy | ||
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&SCF | &SCF | ||
- | MAX_SCF | + | MAX_SCF |
EPS_SCF 1.0E-5 | EPS_SCF 1.0E-5 | ||
SCF_GUESS ATOMIC | SCF_GUESS ATOMIC | ||
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&END MIXING | &END MIXING | ||
- | & | ||
- | EPS_SCF 1.0E-5 | ||
- | MAX_SCF 50 | ||
- | &END OUTER_SCF | ||
&END SCF | &END SCF | ||
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| | ||
| | ||
- | &END SMEAR | + | &END SMEAR |
&END SCF | &END SCF | ||
exercises/2019_conexs_newcastle/ex3.txt · Last modified: 2020/08/21 10:15 by 127.0.0.1