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Dear Quantum Espresso users and Developers,</div>
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I was trying to calculate the |psi|^2 calculation (1D) for diamond structure silicon at a single kpoint (gamma point). I have used the semicore pseudopotential that consists of 12 electrons. After scf and pp.x post processing calculations done (both shows JOB
DONE), I see that there are twelve band files generated for 1D plot (|psi|^2 vs r). My concern is, I see that the distance (r) column of first band file extends from 0 to 41.45 alat, while the other bands (2-12) extend from 0 to 1 alat. I am not sure why they
are showing full data set for the first band file only and stopping at exactly 1 alat for the other bands. Could you please inform me the possible reason for this, and way to solve it so that I can get the full data set (r value from 0 to 41.45 alat) for all
twelve bands? </div>
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I am sending the scf and pp.x input files, and their outputs below for convenience.</div>
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Hope to get your cordial cooperation to solve this.</div>
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Best</div>
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Mehdi Masud</div>
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Graduate Student </div>
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Department of Physics</div>
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UC Merced</div>
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<b>pw.x scf input file:</b></div>
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<div>&control</div>
<div> prefix = 'silicon'</div>
<div> calculation = 'scf'</div>
<div> restart_mode = 'from_scratch'</div>
<div> wf_collect = .false.</div>
<div> tstress = .true.</div>
<div> tprnfor = .true.</div>
<div> outdir = './'</div>
<div> wfcdir = './'</div>
<div> pseudo_dir = './'</div>
<div> verbosity = 'low'</div>
<div>/</div>
<div>&system</div>
<div> ibrav = 2</div>
<div> celldm(1) = 10.33517</div>
<div> nat = 2</div>
<div> ntyp = 1</div>
<div> ecutwfc = 150,</div>
<div> occupations='smearing',</div>
<div> smearing='gaussian',</div>
<div> degauss=0.022,</div>
<div>/</div>
<div>&electrons</div>
<div> electron_maxstep = 100</div>
<div> conv_thr = 1.0d-10</div>
<div> mixing_mode = 'plain'</div>
<div> mixing_beta = 0.7</div>
<div> mixing_ndim = 8</div>
<div> diagonalization = 'david'</div>
<div> diago_david_ndim = 4</div>
<div> diago_full_acc = .true.</div>
<div>/</div>
<div>ATOMIC_SPECIES</div>
<div> Si 28.086 Si.upf</div>
<div>ATOMIC_POSITIONS crystal</div>
<div> Si -0.125000000 -0.125000000 -0.125000000</div>
<div> Si 0.125000000 0.125000000 0.125000000</div>
<div>K_POINTS automatic</div>
<div>8 8 8 0 0 0</div>
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<b>pp.x post-processing input file:</b></div>
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&INPUTPP
<div> prefix="silicon"</div>
<div> outdir="./"</div>
<div> filplot="psi2_e3_f"</div>
<div> plot_num=7</div>
<div> kband(1)=1</div>
<div> kband(2)=12</div>
<div> kpoint(1)=1</div>
<div>/</div>
<div>&PLOT</div>
<div> nfile = 1</div>
<div> iflag = 1</div>
<div> output_format = 0</div>
<div> fileout = ".gnu"</div>
<div>x0(1)=0.375</div>
<div>x0(2)=0.125</div>
<div>x0(3)=0.625</div>
<div>e1(1)=12.5</div>
<div>e1(2)=37.5</div>
<div>e1(3)=-12.5</div>
<div>nx=10000</div>
<div>/</div>
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<b>cat psi2_e3_f_K001_B001.gnu</b></div>
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<img style="width: 366px; height: 153px; max-width: initial;" class="w-819 h-342" width="366" height="153" size="25540" contenttype="image/png" data-outlook-trace="F:1|T:1" src="cid:edba40d5-7144-4236-89b1-fe65be082204"><br>
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[last 7 lines of the first file]</div>
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<span style="background-color:rgb(255, 255, 255);display:inline !important">----------------------------------------------------------------------------------------------</span><br>
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<span style="background-color:rgb(255, 255, 255);display:inline !important"><b>cat psi2_e3_f_K001_B002.gnu</b></span><br>
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<span style="background-color:rgb(255, 255, 255);display:inline !important"></span></div>
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<img style="width: 370.37px; height: 178px; max-width: initial;" class="w-799 h-384" width="370" height="178" size="30446" contenttype="image/png" data-outlook-trace="F:1|T:1" src="cid:566f34ee-a854-4e0a-aad6-c84384729e0b"><br>
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<span style="background-color:rgb(255, 255, 255);display:inline !important">[last lines for band 2. Similar for B002-B012 files, stops at 1 alat]</span><br>
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