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Dear QE Users,</div>
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I want to calculate the elf and Difference charge density by pp.x in QE6.3. PAW was used. The problem is no 3D xsf file generate after pp calculation. The output is </div>
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<span> Calling punch_plot, plot_num = 8<br>
</span>
<div> Message from routine do_elf:<br>
</div>
<div> elf + US not fully implemented<br>
</div>
<div> Writing data to file unit.dat<br>
</div>
<div> Message from routine chdens:<br>
</div>
<span> namelist plot not found or invalid, exiting</span><br>
</div>
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The pp.x input file as follows, for elf</div>
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<span>&INPUTPP<br>
</span>
<div> outdir=' ',<br>
</div>
<div> prefix='unit',<br>
</div>
<div> plot_num = 8 ,<br>
</div>
<div> filplot='unit.dat',</div>
<div>/<br>
</div>
<div>&PLOT<br>
</div>
<div> nfile=1,<br>
</div>
<div> iflag=3,<br>
</div>
<div> output_format=5,<br>
</div>
<div> fileout='unit-elf.xsf'<br>
</div>
<div> weight(1)=1.0,<br>
</div>
<span> filepp(1)='unit.dat',</span></div>
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<span><br>
</span></div>
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<span>for dcd:</span></div>
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<span><br>
</span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
<span><span style="margin: 0px; font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255)">&INPUTPP<br>
</span>
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outdir=' ',<br>
</div>
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prefix='unit',<br>
</div>
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plot_num = 9 ,<br>
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filplot='unit.dat',</div>
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/<br>
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&PLOT<br>
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nfile=1,<br>
</div>
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iflag=3,<br>
</div>
<div style="margin: 0px; font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255)">
output_format=5,<br>
</div>
<div style="margin: 0px; font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255)">
fileout='unit-elf.xsf'<br>
</div>
<div style="margin: 0px; font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255)">
weight(1)=1.0,<br>
</div>
<span style="margin: 0px; font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255)"> filepp(1)='unit.dat',</span><br>
</span></div>
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<span><span style="margin: 0px; font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255)"><br>
</span></span></div>
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<span><span style="margin: 0px; font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255)">The scf input:</span></span></div>
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<span><span style="margin: 0px; font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255)"><br>
</span></span></div>
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<span><span style="margin: 0px; font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255)"><span><br>
</span>
<div>&CONTROL<br>
</div>
<div> calculation='scf',<br>
</div>
<div> outdir=',<br>
</div>
<div> prefix='unit',<br>
</div>
<div> pseudo_dir='/home/qeuser/SSSP_acc_PBE',<br>
</div>
<div> nstep = 200 ,<br>
</div>
<div> wf_collect = .true. ,<br>
</div>
<div> verbosity='low',<br>
</div>
<div> max_seconds = 320000 ,<br>
</div>
<div> etot_conv_thr = 3.5D-7 ,<br>
</div>
<div> forc_conv_thr = 4.0D-5 ,<br>
</div>
<div>/<br>
</div>
<div><br>
</div>
<div>&SYSTEM<br>
</div>
<div> ibrav=4,<br>
</div>
<div> celldm(1)=6.1056673139d0, celldm(3)=1.3983466317d0,<br>
</div>
<div> nat=5,<br>
</div>
<div> ntyp=3,<br>
</div>
<div> ecutwfc=50,<br>
</div>
<div> ecutrho=400,<br>
</div>
<div> input_dft='PBE',<br>
</div>
<div> occupations='smearing',<br>
</div>
<div> smearing = 'gaussian' ,<br>
</div>
<div> degauss = 0.005 ,<br>
</div>
<div> nspin = 2 ,<br>
</div>
<div> starting_magnetization(1) = 0.5 ,<br>
</div>
<div> lda_plus_u = .true. ,<br>
</div>
<div> Hubbard_U(1) = 3.32 ,<br>
</div>
<div> vdw_corr = 'DFT-D3' ,<br>
</div>
<div>/<br>
</div>
<div><br>
</div>
<div>&ELECTRONS<br>
</div>
<div> conv_thr=1d-07,<br>
</div>
<div> mixing_beta=0.7d0,<br>
</div>
<div> mixing_mode ='local-TF',<br>
</div>
<div> electron_maxstep = 500 ,<br>
</div>
<div><br>
</div>
<div>/<br>
</div>
<div>&IONS<br>
</div>
<div>/<br>
</div>
<div>&CELL<br>
</div>
<div>/<br>
</div>
<div>ATOMIC_SPECIES<br>
</div>
<div> Co 58.933200d0 Co.pbe-n-kjpaw_psl.0.2.3.UPF<br>
</div>
<div> H 1.007940d0 H.pbe-kjpaw_psl.1.0.0.UPF<br>
</div>
<div> O 15.999400d0 O.pbe-n-kjpaw_psl.1.0.0.UPF<br>
</div>
<div><br>
</div>
<div>ATOMIC_POSITIONS {crystal}<br>
</div>
<div> Co -0.0000278301d0 -0.0000291088d0 0.0000001140d0<br>
</div>
<div> O 0.6666660000d0 0.3333330000d0 0.7693330000d0<br>
</div>
<div> O 0.3316909260d0 0.6658497881d0 0.2306671516d0<br>
</div>
<div> H 0.6650226668d0 0.3325207134d0 0.5536126616d0<br>
</div>
<div> H 0.3333330000d0 0.6666600000d0 0.4463870000d0<br>
</div>
<div><br>
</div>
<div>K_POINTS {automatic}<br>
</div>
<div> 5 5 5 0 0 0<br>
</div>
<div><br>
</div>
<span></span>Thanks.</span></span></div>
<div style="font-family: Calibri, Helvetica, sans-serif; font-size: 12pt; color: rgb(0, 0, 0);">
Clarence</div>
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Postdoctoral fellow</div>
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City University of Hong Kong</div>
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