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(dz?,dx?-y?) projections from this file??? thaks ====================== SAKHRAOUI Taoufik PhD student L.MC.N faculty of science of Monastir, Tunisia ====================== -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20130221/649c33da/attachment.html
