[Pw_forum] pdos files connot bw generated by projwfc.x
許世豪
baliuzeger at hotmail.com
Tue Nov 6 10:10:13 CET 2012
Hi,
I'm running QE 4.3 and I want to study the projected density of state on
atomic orbitals.
By the input reference, files of pdos like "filpdos".pdos_tot or
"filpdos".pdos_atm#N(X)_wfc#M(l) should be generated,
but I still cannot get them after many trials,
what I get are only "filproj".up & "filproj".down.
How can I generate "filpdos".pdos_tot or "filpdos".pdos_atm#N(X)_wfc#M(l)?
what at bottoom is my input for and thank you for your help!!
Shih-Hao Hsu
=====================================================
&INPUTPP
prefix = '2Fe-gaussian-A' ,
outdir = '/home/enixchen/SHHsu/2Fe/QE/A/gaussian-scf1/tmp' ,
filpdos = '2Fe-gaussian-A.dos' ,
filproj = '2Fe-gaussian-A.proj' ,
ngauss = 0 ,
degauss = 0.0003 ,
kresolveddos = .false. ,
Emin = -8 ,
Emax = 5 ,
DeltaE = 0.01 ,
lsym = .false. ,
tdosinboxes = .false. ,
#n_proj_boxes = 3 ,
#irmin = 1 ,
#irmax = 240 ,
#plotboxes = .true. ,
/
=====================================================
More information about the users
mailing list