[Pw_forum] questions about the results of projwfc.x

H*X 85904751 at qq.com
Wed May 21 09:39:48 CEST 2014


Dear all,
    I calculated densities of states (DOS) for R3c BiFeO3. The results of projwfc.x gives me the following data files: BFO.pdos_atm#1(Fe1)_wfc#1(s), BFO.pdos_atm#1(Fe1)_wfc#2(p), BFO.pdos_atm#1(Fe1)_wfc#3(d), BFO.pdos_atm#1(Fe1)_wfc#4(s), BFO.pdos_atm#1(Fe1)_wfc#5(p), BFO.pdos_atm#2(Fe2)_wfc#1(s), BFO.pdos_atm#2(Fe2)_wfc#2(p), BFO.pdos_atm#2(Fe2)_wfc#3(d), BFO.pdos_atm#2(Fe2)_wfc#4(s), BFO.pdos_atm#2(Fe2)_wfc#5(p), BFO.pdos_atm#3(Bi)_wfc#1(s), BFO.pdos_atm#3(Bi)_wfc#2(p), BFO.pdos_atm#3(Bi)_wfc#3(d), BFO.pdos_atm#3(Bi)_wfc#4(f),  BFO.pdos_atm#4(Bi)_wfc#1(s), BFO.pdos_atm#4(Bi)_wfc#2(p), BFO.pdos_atm#4(Bi)_wfc#3(d), BFO.pdos_atm#4(Bi)_wfc#4(f), BFO.pdos_atm#5(O)_wfc#1(s), BFO.pdos_atm#5(O)_wfc#2(p), BFO.pdos_atm#6(O)_wfc#1(s), BFO.pdos_atm#6(O)_wfc#2(p), BFO.pdos_atm#7(O)_wfc#1(s), BFO.pdos_atm#7(O)_wfc#2(p), BFO.pdos_atm#8(O)_wfc#1(s), BFO.pdos_atm#8(O)_wfc#2(p), BFO.pdos_atm#9(O)_wfc#1(s), BFO.pdos_atm#9(O)_wfc#2(p), BFO.pdos_atm#10(O)_wfc#1(s), BFO.pdos_atm#10(O)_wfc#2(p). But I do not know the meaning of the part “wfc#*" in the title of the file, for example, the part "wfc#1(s)" in the title of the file BFO.pdos_atm#1(Fe1)_wfc#1(s). From the INPUT_PROJWFC.txt, I learned that the number after "wfc#" is the wfc number, so what is the wfc number?
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