smeagol
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smeagol [2012/11/30 15:24] prokop |
smeagol [2012/12/04 11:49] prokop |
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| * 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 | * 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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| === Problemy === | === Problemy === | ||
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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 | ||
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| + | === Kosmeticke vady === | ||
| + | * Jednotkova konvecne je chaoticka, nektere veci se konvertuji do Hratree untis uvnitr smeagol (HL0,HR0 unvitr negf() ) jine uvnitr fireball (V_bias) | ||
| + | * celkove je kod chaoticky - rozstrkany po ruznych subrutinach fireballu a podadresarich (GRID, LOOPS, MODULES, SOLVESH_DIAG, UTILS, SM_INTERFACE, SM_NETRANSPORT ) | ||
| === 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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