smeagol
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smeagol [2012/11/28 16:55] prokop |
smeagol [2012/11/28 17:01] prokop |
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| === To Do === | === To Do === | ||
| - | * spocitat Au_1D_chain, Au_bulk, Graphene BULK, SiBULK | + | * spocitat Au_1D_chain, Au_bulk, Graphene BULK, SiBULK |
| * vykreslit electorstatic potential | * vykreslit electorstatic potential | ||
| + | * podivat se na Delta, sigma (imaginarni cast).... jsou dve, kde je ktera, zjistit jejich vliv na konvergenci, a na "spike" v proudu | ||
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| * 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.__ | * 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__????? | * 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 ยท Last modified: 2012/12/04 15:59 (external edit)
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