<html><head></head><body><div style="color:#000; background-color:#fff; font-family:verdana, helvetica, sans-serif;font-size:16px"><div id="yui_3_16_0_1_1455193632973_8059"><span></span><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822">Dear QE Users</span></div><div id="yui_3_16_0_1_1455193632973_7014" class="signature"><div id="yiv0508525670yui_3_16_0_1_1455113700868_6809"><div id="yiv0508525670yui_3_16_0_1_1455171853285_8720"><div id="yiv0508525670yui_3_16_0_1_1455171853285_14464"><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822"><br></span></div></div></div><div id="yiv0508525670yui_3_16_0_1_1455171853285_9753"><div id="yiv0508525670yui_3_16_0_1_1455171853285_14533" dir="ltr"><div dir="ltr" id="yui_3_16_0_1_1455193632973_8876"><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822">I tried to calculate band structure of Z1 phase of Fe3Ni </span><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822"><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822">by using procedure mentioned in QE example </span>in which I am getting very few bands below the fermi level in valance band. </span><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822"></span><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822"> </span><br><span id="yiv5397740504yui_3_16_0_1_1455113700868_6822">I tried many times by increasing number of bands which results in
increasing of bands in conduction band but the number of bands in
valance band remain same.</span></div><div id="yui_3_16_0_1_1455193632973_9714"><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822">I</span><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822">s this type of band structure normal or it shows abnormality or any error in calculation?</span><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822"> scf file of present calculation is given below and image of band structure is also attached herewith. </span><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822"></span><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822">Kindly provide your suggestions for the same.</span></div><div id="yui_3_16_0_1_1455193632973_8870"><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822"><br></span></div></div></div><div id="yiv0508525670yui_3_16_0_1_1455171853285_7432"><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822">&control</span></div><div><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822"></span></div><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822"> calculation='scf'<br> restart_mode='from_scratch',<br> tstress = .true.<br> tprnfor = .true.<br> prefix='Fe0.75Ni0.25',<br></span><div id="yiv0508525670yui_3_16_0_1_1455163925916_6744" dir="ltr"><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822"> wf_collect=.true.,</span></div><div id="yiv0508525670yui_3_16_0_1_1455163925916_6748" dir="ltr"><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822"> </span><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822">pseudo_dir = '/usr/share/espresso/pseudo/', outdir='/tmp/'<br> /<br> &system<br> ibrav= 6, celldm(1)= 7, celldm(3)=2.828, nat=4,ntyp=2,<br> ecutwfc =70, ecutrho= 700, occupations='smearing', smearing='marzari-vanderbilt', degauss=0.01<br> nspin=2, starting_magnetization(1)=0.1, starting_magnetization(2)=0.1<br> /<br> &electrons<br> conv_thr = 1.0d-5, mixing_beta = 0.1, electron_maxstep=200<br> /<br>ATOMIC_SPECIES<br> Fe 55.845 Fe.pbe-nd-rrkjus.UPF<br> Ni 58.6934 Ni.pbe-nd-rrkjus.UPF<br>ATOMIC_POSITIONS <br>Fe 0.00 0.00 0.50 <br>Fe 0.50 0.50 0.25 <br>Fe 0.50 0.50 0.75<br>Ni 0.00 0.00 0.00 <br>K_POINTS [automatic]<br></span><div id="yiv0508525670yui_3_16_0_1_1455171853285_7424"><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822">4 4 4 1 1 1 <br></span></div><div id="yiv0508525670yui_3_16_0_1_1455171853285_7423"><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822"><br></span></div></div><div id="yiv0508525670yui_3_16_0_1_1455113700868_6851"><div id="yui_3_16_0_1_1455193632973_8867"><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822">Your help will be highly appreciated.</span><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822"> <br></span></div><div id="yui_3_16_0_1_1455193632973_8076"><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822"><br></span></div><div id="yui_3_16_0_1_1455193632973_9719"><span id="yiv0508525670yui_3_16_0_1_1455113700868_6822">Thanks</span> & Regards </div></div><div id="yiv0508525670yui_3_16_0_1_1455113700868_6902"><div id="yiv0508525670yui_3_16_0_1_1455171853285_7429" dir="ltr"><div id="yiv0508525670yui_3_16_0_1_1455171853285_14223" dir="ltr"><div id="yui_3_16_0_1_1455193632973_8071" dir="ltr">N Pandya</div></div></div></div></div></div></body></html>