Hi
Maybe the manual is not very clear.
The ldos is always computed from emin to emax. If you specify values for emin or emax, the program will use them; otherwise it assumes the lowest and highest computed levels as emin and emax.
Hope it helps
Pietro
Il 1 apr 2020 6:17 AM, Christoph Wolf <[email protected]> ha scritto:
Dear all,I think pp.x does not follow the rule printed in the manual in the latest version 6.5. The manual says that if emax is not specified the LDOS will only be integrated for emin, however in my test it still calculates it for other energies as well:&inputpp
prefix = "agmgofe",
outdir = "./tmp",
plot_num=3,
filplot = "wf.dat"
emin = -.8283
degauss_ldos = 0.1 ! in eV !
/output:Calling punch_plot, plot_num = 3
Energy = -0.82830 eV, broadening = 0.10000eV
Writing data to file wf.dat001
Calling punch_plot, plot_num = 3
Energy = -0.72830 eV, broadening = 0.10000eV
Writing data to file wf.dat002
Calling punch_plot, plot_num = 3
Energy = -0.62830 eV, broadening = 0.10000eV
Writing data to file wf.dat003
Calling punch_plot, plot_num = 3
Energy = -0.52830 eV, broadening = 0.10000eV
Writing data to file wf.dat004
Calling punch_plot, plot_num = 3
Energy = -0.42830 eV, broadening = 0.10000eV
Writing data to file wf.dat005
Calling punch_plot, plot_num = 3
Energy = -0.32830 eV, broadening = 0.10000eV
Writing data to file wf.dat006
Calling punch_plot, plot_num = 3
Energy = -0.22830 eV, broadening = 0.10000eV
Writing data to file wf.dat007...until it reaches Ef. Seems like emax also defaults to Efto avoid this behavior emax has to be set to the same as emin.
Best,Chris--Postdoctoral Researcher
Center for Quantum Nanoscience, Institute for Basic Science
Ewha Womans University, Seoul, South Korea
_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu/quantum-espresso) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
