smeagol
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smeagol [2012/11/28 16:41] prokop |
smeagol [2012/11/28 16:55] prokop |
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| === Problemy === | === Problemy === | ||
| * Au1D nekonverguje pro vyzsi napeti (> 0.2 eV), prodlouzeni screening regionu nepomaha. Normalne KS-SCF taky konverguje blbe, ale pomuze zvysit tempfe=1000. to ale ve smeaglu nejde. | * Au1D nekonverguje pro vyzsi napeti (> 0.2 eV), prodlouzeni screening regionu nepomaha. Normalne KS-SCF taky konverguje blbe, ale pomuze zvysit tempfe=1000. to ale ve smeaglu nejde. | ||
| - | * zda se mi ze to nenacita/neuklada sprave denmat.dat. protoze kdyz spustim smeagol znovu, jen s trochu pozmenenym napetim, tak je dost velika sigma=1E-1 | + | * zda se mi ze to nenacita/neuklada sprave denmat.dat. protoze kdyz spustim smeagol znovu, jen s trochu pozmenenym napetim, tak je dost velika sigma=1E-1. => __Podivat se jak se nacita a uklada s denmat.__ |
| + | * Je lepsi pouzivat fermi level ze smeagol-SCF nez z LEADu. S Ef z LEADu to nekonverguje vubec. Mozna by si mel smeagol __urcit fermi-level sam pomoci integrace__????? | ||
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smeagol.txt · Last modified: 2012/12/04 15:59 (external edit)
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