smeagol
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smeagol [2012/11/30 15:24] prokop |
smeagol [2012/11/30 17:09] prokop |
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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__????? | ||
| + | * FIXME denmat se ve smeaglu nacita/uklada spatne, :-( kdyz spustim 2x beh programu (1x uz zkonvergovany) je stejne v prvnim kromu sigma=1E-1 | ||
| === FAQ === | === FAQ === | ||
| * denmat.dat se nacita. Vypise to "Read denmat.dat". deje se to v initbasics.f90 -> initdenmat.f90 | * denmat.dat se nacita. Vypise to "Read denmat.dat". deje se to v initbasics.f90 -> initdenmat.f90 | ||
| * "tempfe" ovlivnuje "Tf" ktera se pouziva v negfk.F a selfenergy.F/CHARGEBIAS_EQ, prenasobi se kB=6.33363D-6 [Ry/K] | * "tempfe" ovlivnuje "Tf" ktera se pouziva v negfk.F a selfenergy.F/CHARGEBIAS_EQ, prenasobi se kB=6.33363D-6 [Ry/K] | ||
| + | * denmat se ve smeaglu nacita/uklada spatne | ||
smeagol.txt ยท Last modified: 2012/12/04 15:59 (external edit)
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