smeagol
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smeagol [2012/11/13 23:04] prokop |
smeagol [2012/12/04 11:49] prokop |
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| Voltage se aplykuje v diag_k_NET_eq.f90 na diagonalu hamiltonianu. | Voltage se aplykuje v diag_k_NET_eq.f90 na diagonalu hamiltonianu. | ||
| + | |||
| + | == DEV NOTES == | ||
| + | |||
| + | v Smeagolu neni zadne jine misto (if statement) ktere by zalezelo na poctu k-bodu. Nepouziva se tam ani nikde jinde symetricky solver (krome invert.f ktera se ale podle vseho nepouziva vubec). | ||
| ====== Nonequlibrim Khon-Sham ====== | ====== Nonequlibrim Khon-Sham ====== | ||
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| nefungje pro non-zero VBias. Musis se poresit nejak jinak. Melo by se nastavovat VBias vstupujici do smeaglu, nikoli ho umele pricitat k hamiltonianu jako se to deje v Fir2smeagol_eq v diag_k_NET_eq.f90 | nefungje pro non-zero VBias. Musis se poresit nejak jinak. Melo by se nastavovat VBias vstupujici do smeaglu, nikoli ho umele pricitat k hamiltonianu jako se to deje v Fir2smeagol_eq v diag_k_NET_eq.f90 | ||
| + | === To Do === | ||
| + | * spocitat Au_1D_chain, Au_bulk, Graphene BULK, SiBULK | ||
| + | * 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 | ||
| + | === 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. | ||
| + | * 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__????? | ||
| + | * FIXME denmat se ve smeaglu nacita/uklada spatne, :-( kdyz spustim 2x beh programu (1x uz zkonvergovany) je stejne v prvnim kromu sigma=1E-1 | ||
| + | === 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 === | ||
| + | * 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] | ||
| + | * denmat se ve smeaglu nacita/uklada spatne | ||
| + | ====== Zmene soubory od puvodniho fireballu ====== | ||
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smeagol.txt ยท Last modified: 2012/12/04 15:59 (external edit)
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