[Pw_forum] d projections
Sakhrawi Taoufek
tsakhrawi at yahoo.com
Thu Feb 21 10:43:16 CET 2013
Dear qe users,
i do post processing calculation for Fe with "projwfc.x", the output file look like "fe.pdos_***", this is fe.pdos_atm#1(Fe)_wfc#2(d) file :
###################################################################################
# E (eV) ldosup(E) ldosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E) pdosup(E) pdosdw(E)
5.894 0.938E-10 0.000E+00 0.606E-16 0.000E+00 0.313E-10 0.000E+00 0.313E-10 0.000E+00 0.606E-16 0.000E+00 0.313E-10 0.000E+00
5.904 0.161E-09 0.000E+00 0.148E-15 0.000E+00 0.538E-10 0.000E+00 0.538E-10 0.000E+00 0.148E-15 0.000E+00 0.538E-10 0.000E+00
5.914 0.273E-09 0.000E+00 0.357E-15 0.000E+00 0.911E-10 0.000E+00 0.911E-10 0.000E+00 0.357E-15 0.000E+00 0.911E-10 0.000E+00
5.924 0.455E-09 0.000E+00 0.846E-15 0.000E+00 0.152E-09 0.000E+00 0.152E-09 0.000E+00 0.846E-15 0.000E+00 0.152E-09 0.000E+00
5.934 0.744E-09 0.000E+00 0.197E-14 0.000E+00 0.248E-09 0.000E+00 0.248E-09 0.000E+00 0.197E-14 0.000E+00 0.248E-09 0.000E+00
5.944 0.120E-08 0.000E+00 0.451E-14 0.000E+00 0.399E-09 0.000E+00 0.399E-09 0.000E+00 0.451E-14 0.000E+00 0.399E-09 0.000E+00
5.954 0.189E-08 0.000E+00 0.102E-13 0.000E+00 0.631E-09 0.000E+00 0.631E-09 0.000E+00 0.102E-13 0.000E+00 0.631E-09 0.000E+00
5.964 0.294E-08 0.000E+00 0.225E-13 0.000E+00 0.981E-09 0.000E+00 0.981E-09 0.000E+00 0.225E-13 0.000E+00 0.981E-09 0.000E+00
5.974 0.450E-08 0.000E+00 0.489E-13 0.000E+00 0.150E-08 0.000E+00 0.150E-08 0.000E+00 0.489E-13 0.000E+00 0.150E-08 0.000E+00
5.984 0.676E-08 0.000E+00 0.105E-12 0.000E+00 0.225E-08 0.000E+00 0.225E-08 0.000E+00 0.105E-12 0.000E+00 0.225E-08 0.000E+00
5.994 0.100E-07 0.000E+00 0.220E-12 0.000E+00 0.333E-08 0.000E+00 0.333E-08 0.000E+00 0.220E-12 0.000E+00 0.333E-08 0.000E+00
6.004 0.145E-07 0.000E+00 0.456E-12 0.000E+00 0.484E-08 0.000E+00 0.484E-08 0.000E+00 0.456E-12 0.000E+00 0.484E-08 0.000E+00
6.014 0.208E-07 0.000E+00 0.927E-12 0.000E+00 0.692E-08 0.000E+00 0.692E-08 0.000E+00 0.927E-12 0.000E+00 0.692E-08 0.000E+00
6.024 0.292E-07 0.000E+00 0.185E-11 0.000E+00 0.973E-08 0.000E+00 0.973E-08 0.000E+00 0.185E-11 0.000E+00 0.973E-08 0.000E+00
6.034 0.404E-07 0.000E+00 0.365E-11 0.000E+00 0.134E-07 0.000E+00 0.134E-07 0.000E+00 0.365E-11 0.000E+00 0.134E-07 0.000E+00
6.044 0.548E-07 0.295E-17 0.705E-11 0.325E-29 0.183E-07 0.984E-18 0.183E-07 0.984E-18 0.705E-11 0.325E-29 0.183E-07 0.984E-18
6.054 0.733E-07 0.745E-17 0.134E-10 0.821E-29 0.244E-07 0.248E-17 0.244E-07 0.248E-17 0.134E-10 0.821E-29 0.244E-07 0.248E-17
6.064 0.964E-07 0.185E-16 0.251E-10 0.203E-28 0.321E-07 0.615E-17 0.321E-07 0.615E-17 0.251E-10 0.203E-28 0.321E-07 0.615E-17
6.074 0.125E-06 0.450E-16 0.461E-10 0.496E-28 0.415E-07 0.150E-16 0.415E-07 0.150E-16 0.461E-10 0.496E-28 0.415E-07 0.150E-16
6.084 0.158E-06 0.108E-15 0.833E-10 0.119E-27 0.528E-07 0.360E-16 0.528E-07 0.360E-16 0.833E-10 0.119E-27 0.528E-07 0.360E-16
##############################################################################
is there any one help me to know t2g(dxy,dyz,dzx) and eg(dz²,dx²-y²) projections from this file???
thaks
======================
SAKHRAOUI Taoufik
PhD student
L.MC.N
faculty of science of Monastir,
Tunisia
======================
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