<html><body><div style="color:#000; background-color:#fff; font-family:HelveticaNeue-Light, Helvetica Neue Light, Helvetica Neue, Helvetica, Arial, Lucida Grande, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1444298643013_5370"><span id="yui_3_16_0_1_1444298643013_5376">Dear QE users,</span></div><div dir="ltr" id="yui_3_16_0_1_1444298643013_5390"><span id="yui_3_16_0_1_1444298643013_5376">I want to calculate Hubbard parameter. Has any body a tutorial "step by step" for calculating the hubbard parameter? Is this input file correct? How can I use the output file?</span></div><div id="yui_3_16_0_1_1444298643013_5614" dir="ltr"><br><span id="yui_3_16_0_1_1444298643013_5376"></span></div><div dir="ltr"><span id="yui_3_16_0_1_1444298643013_5376"><br></span></div><div id="yui_3_16_0_1_1444298643013_5480" dir="ltr"><span id="yui_3_16_0_1_1444298643013_5376">&CONTROL<br class="" id="yui_3_16_0_1_1444298643013_5482"> calculation ="scf",<br class="" id="yui_3_16_0_1_1444298643013_5484"> pseudo_dir = "./",<br class="" id="yui_3_16_0_1_1444298643013_5486"> restart_mode = 'restart',<br class="" id="yui_3_16_0_1_1444298643013_5488"> outdir = "./",<br class="" id="yui_3_16_0_1_1444298643013_5490"> prefix = "geraphene-Fe-ldaU",<br class="" id="yui_3_16_0_1_1444298643013_5492"> verbosity = 'high',<br class="" id="yui_3_16_0_1_1444298643013_5494"> tprnfor = .true.,<br class="" id="yui_3_16_0_1_1444298643013_5496"> tstress = .true.,<br class="" id="yui_3_16_0_1_1444298643013_5498">/<br class="" id="yui_3_16_0_1_1444298643013_5500">&SYSTEM<br class="" id="yui_3_16_0_1_1444298643013_5502"> ibrav = 4,<br class="" id="yui_3_16_0_1_1444298643013_5504"> celldm(1) = 9.282,<br class="" id="yui_3_16_0_1_1444298643013_5506"> celldm(3) = 2.035,<br class="" id="yui_3_16_0_1_1444298643013_5508"> nat = 9,<br class="" id="yui_3_16_0_1_1444298643013_5510"> ntyp = 2,<br class="" id="yui_3_16_0_1_1444298643013_5512"> ecutwfc = 44.2,<br class="" id="yui_3_16_0_1_1444298643013_5514"> ecutrho =300,<br class="" id="yui_3_16_0_1_1444298643013_5516"> nspin = 2,<br class="" id="yui_3_16_0_1_1444298643013_5518"> starting_magnetization(1)=0.5,<br class="" id="yui_3_16_0_1_1444298643013_5520"> starting_magnetization(2)=0.5,<br class="" id="yui_3_16_0_1_1444298643013_5522"> occupations='smearing',<br class="" id="yui_3_16_0_1_1444298643013_5524"> smearing ='m-v',<br class="" id="yui_3_16_0_1_1444298643013_5526"> degauss =0.003,<br class="" id="yui_3_16_0_1_1444298643013_5528"> lda_plus_u = .true.<br class="" id="yui_3_16_0_1_1444298643013_5530"> Hubbard_alpha(2)=-0.04,<br class="" id="yui_3_16_0_1_1444298643013_5532">/<br class="" id="yui_3_16_0_1_1444298643013_5534">&ELECTRONS<br class="" id="yui_3_16_0_1_1444298643013_5536"> conv_thr = 1.0d-10,<br class="" id="yui_3_16_0_1_1444298643013_5538"> mixing_beta = 0.5d0,<br class="" id="yui_3_16_0_1_1444298643013_5540"> diagonalization = 'cg',<br class="" id="yui_3_16_0_1_1444298643013_5542">/<br class="" id="yui_3_16_0_1_1444298643013_5544">&IONS<br class="" id="yui_3_16_0_1_1444298643013_5546">/<br class="" id="yui_3_16_0_1_1444298643013_5548">&CELL<br class="" id="yui_3_16_0_1_1444298643013_5550">/<br class="" id="yui_3_16_0_1_1444298643013_5552">ATOMIC_SPECIES<br class="" id="yui_3_16_0_1_1444298643013_5554">C 12.010 C.pz-rrkjus.UPF<br class="" id="yui_3_16_0_1_1444298643013_5556">Fe 55.8452 Fe.pz-nd-rrkjus.UPF<br class="" id="yui_3_16_0_1_1444298643013_5558">ATOMIC_POSITIONS {angstrom}<br class="" id="yui_3_16_0_1_1444298643013_5560">C -0.034035640 1.396956433 4.962804121<br class="" id="yui_3_16_0_1_1444298643013_5562">C 1.208811211 0.679456444 4.961853267<br class="" id="yui_3_16_0_1_1444298643013_5564">C 2.451565749 1.396929605 4.962300355<br class="" id="yui_3_16_0_1_1444298643013_5566">C 3.664662075 0.696596615 5.017209108<br class="" id="yui_3_16_0_1_1444298643013_5568">C -1.247079599 3.532441567 5.017139042<br class="" id="yui_3_16_0_1_1444298643013_5570">C -0.034018302 2.832082543 4.961775758<br class="" id="yui_3_16_0_1_1444298643013_5572">C 1.208707850 3.549535163 4.962481191<br class="" id="yui_3_16_0_1_1444298643013_5574">C 2.451470952 2.831954512 4.963586323<br class="" id="yui_3_16_0_1_1444298643013_5576">Fe 1.207584375 2.113742807 6.427714456<br class="" id="yui_3_16_0_1_1444298643013_5578">K_POINTS automatic<br class="" id="yui_3_16_0_1_1444298643013_5580"> 5 5 1 0 0 0</span></div><div id="yui_3_16_0_1_1444298643013_5425"><div id="yui_3_16_0_1_1444298643013_5617"> </div><div id="yui_3_16_0_1_1444298643013_5618"><br></div><div id="yui_3_16_0_1_1444298643013_5619">Best regards<br></div></div><div id="yui_3_16_0_1_1444298643013_5391" class="signature">Farzad Molani, <br>Ph.D in Computational Chemistry<br>Department of Chemistry, <br>Islamic Azad University of Sanadaj<br>Tel.: 009891 4442 3308</div></div></body></html>