<div dir="auto">Your <a href="http://pw2wan.in">pw2wan.in</a> file should have the same outdir as that of scf and nscf calculations. i.e. './' instead of './scf/'<br><br><div data-smartmail="gmail_signature">Atsue Tersoo<br>PhD student, Department of Physics, University of Ibadan, Nigeria.</div></div><br><div class="gmail_quote"><div dir="ltr">On Sun, Sep 22, 2019, 4:12 PM zhy <<a href="mailto:zhy09@mails.jlu.edu.cn">zhy09@mails.jlu.edu.cn</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">
Dear all,<div></div><div>I'm trying to calculate the on-site energy and hopping integral with QE+wannier90 codes. I follow the example in PP/WAN90 folder. I can successfully obtain the results of scf/nscf. But When I ran pw2wannier.x , I have the following error message:</div><div><br></div>Error in routine pw_readfile (1):<br><div><span style="line-height:1.7"> error opening xml data file</span></div><div><br></div><div>I don't know how to deal with this problem ,here are my input files:</div><div>SCF</div><div> &control</div><div> calculation = 'scf',</div><div> prefix='FonC'</div><div> restart_mode = 'from_scratch'</div><div> pseudo_dir = './',</div><div> outdir = './',</div><div> /</div><div> &system </div><div> ibrav=0,</div><div> nat = 32,</div><div> ntyp = 3,</div><div> ecutwfc = 60</div><div> /</div><div> &electrons</div><div> diagonalization = 'david'</div><div> mixing_mode = 'plain'</div><div> mixing_beta = 0.7</div><div> conv_thr = 1.0d-14</div><div> /</div><div>ATOMIC_SPECIES</div><div> C 12.001 C.pbe-n-kjpaw_psl.1.0.0.UPF</div><div> H 1.008 H.pbe-kjpaw_psl.1.0.0.UPF</div><div> F 18.998 F.pbe-n-kjpaw_psl.1.0.0.UPF</div><div>CELL_PARAMETERS (angstrom)</div><div> 48.000000000 0.000000000 0.000000000</div><div> 0.000000000 20.000000000 0.000000000</div><div> 0.000000000 0.000000000 4.293155000</div><div>ATOMIC_POSITIONS (angstrom)</div><div>C 16.632525610 9.569503948 2.927891272</div><div>C 16.545259875 9.629176757 1.470576513</div><div>C 17.850691078 9.585423811 0.754490962</div><div>C 17.827635231 9.570337507 3.615716314</div><div>C 19.080218182 9.576439365 2.891004118</div><div>C 19.062192466 9.584694603 1.456081864</div><div>C 20.305559560 9.582090847 0.735285100</div><div>C 20.298541126 9.582092110 3.593817815</div><div>C 21.539490394 9.583742823 2.873080392</div><div>C 21.532237250 9.581402390 1.442075124</div><div>C 22.769711337 9.581834464 0.721157484</div><div>C 22.765824718 9.583198123 3.582568309</div><div>C 24.002537847 9.582700549 2.862585777</div><div>C 23.997462153 9.582700549 1.430569373</div><div>C 25.234175282 9.583198123 0.710586841</div><div>C 25.230288663 9.581834464 3.571997666</div><div>C 26.467762750 9.581402390 2.851080026</div><div>C 26.460509606 9.583742823 1.420074758</div><div>C 27.701458874 9.582092110 0.699337335</div><div>C 27.694440440 9.582090847 3.557870050</div><div>C 28.937807534 9.584694603 2.837073286</div><div>C 28.919781818 9.576439365 1.402151032</div><div>C 30.172364768 9.570337507 0.677438836</div><div>C 30.149308922 9.585423811 3.538664188</div><div>C 31.454740125 9.629176757 2.822578637</div><div>C 31.367474391 9.569503948 1.365263878</div><div>H 15.683581257 9.629398010 3.455819108</div><div>H 15.845674242 8.871191822 1.073707384</div><div>H 32.154325758 8.871191822 3.219447766</div><div>H 32.316418743 9.629398010 0.837336042</div><div>F 32.129822432 10.893202999 3.147752934</div><div>F 15.870177298 10.893202999 1.145402526</div><div>K_POINTS AUTOMATIC</div><div>1 1 11 0 0 0</div><div><br></div><div>NSCF</div><div><div>&CONTROL</div><div> prefix = 'FonC'</div><div> calculation = 'nscf'</div><div> pseudo_dir = './'</div><div> outdir = './'</div><div>/</div><div>&SYSTEM</div><div> ibrav = 0</div><div> ntyp = 3</div><div> nat = 32</div><div> ecutwfc = 80</div><div>/</div><div>&ELECTRONS</div><div> conv_thr = 1.0d-10</div><div>/</div><div>ATOMIC_SPECIES</div><div> C 12.001 C.pbe-n-kjpaw_psl.1.0.0.UPF</div><div> H 1.008 H.pbe-kjpaw_psl.1.0.0.UPF</div><div> F 18.998 F.pbe-n-kjpaw_psl.1.0.0.UPF</div><div>CELL_PARAMETERS (angstrom)</div><div> 48.000000000 0.000000000 0.000000000</div><div> 0.000000000 20.000000000 0.000000000</div><div> 0.000000000 0.000000000 4.293155000</div><div>ATOMIC_POSITIONS (angstrom)</div><div>C 16.632525610 9.569503948 2.927891272</div><div>C 16.545259875 9.629176757 1.470576513</div><div>C 17.850691078 9.585423811 0.754490962</div><div>C 17.827635231 9.570337507 3.615716314</div><div>C 19.080218182 9.576439365 2.891004118</div><div>C 19.062192466 9.584694603 1.456081864</div><div>C 20.305559560 9.582090847 0.735285100</div><div>C 20.298541126 9.582092110 3.593817815</div><div>C 21.539490394 9.583742823 2.873080392</div><div>C 21.532237250 9.581402390 1.442075124</div><div>C 22.769711337 9.581834464 0.721157484</div><div>C 22.765824718 9.583198123 3.582568309</div><div>C 24.002537847 9.582700549 2.862585777</div><div>C 23.997462153 9.582700549 1.430569373</div><div>C 25.234175282 9.583198123 0.710586841</div><div>C 25.230288663 9.581834464 3.571997666</div><div>C 26.467762750 9.581402390 2.851080026</div><div>C 26.460509606 9.583742823 1.420074758</div><div>C 27.701458874 9.582092110 0.699337335</div><div>C 27.694440440 9.582090847 3.557870050</div><div>C 28.937807534 9.584694603 2.837073286</div><div>C 28.919781818 9.576439365 1.402151032</div><div>C 30.172364768 9.570337507 0.677438836</div><div>C 30.149308922 9.585423811 3.538664188</div><div>C 31.454740125 9.629176757 2.822578637</div><div>C 31.367474391 9.569503948 1.365263878</div><div>H 15.683581257 9.629398010 3.455819108</div><div>H 15.845674242 8.871191822 1.073707384</div><div>H 32.154325758 8.871191822 3.219447766</div><div>H 32.316418743 9.629398010 0.837336042</div><div>F 32.129822432 10.893202999 3.147752934</div><div>F 15.870177298 10.893202999 1.145402526</div><div>K_POINTS {crystal_b}</div><div>50</div><div>0.0000 0.0000 0.0000 0.0200</div><div>0.0000 0.0000 0.0200 0.0200</div><div>0.0000 0.0000 0.0400 0.0200</div><div>0.0000 0.0000 0.0600 0.0200</div><div>0.0000 0.0000 0.0800 0.0200</div><div>0.0000 0.0000 0.1000 0.0200</div><div>0.0000 0.0000 0.1200 0.0200</div><div>0.0000 0.0000 0.1400 0.0200</div><div>0.0000 0.0000 0.1600 0.0200</div><div>0.0000 0.0000 0.1800 0.0200</div><div>0.0000 0.0000 0.2000 0.0200</div><div>0.0000 0.0000 0.2200 0.0200</div><div>0.0000 0.0000 0.2400 0.0200</div><div>0.0000 0.0000 0.2600 0.0200</div><div>0.0000 0.0000 0.2800 0.0200</div><div>0.0000 0.0000 0.3000 0.0200</div><div>0.0000 0.0000 0.3200 0.0200</div><div>0.0000 0.0000 0.3400 0.0200</div><div>0.0000 0.0000 0.3600 0.0200</div><div>0.0000 0.0000 0.3800 0.0200</div><div>0.0000 0.0000 0.4000 0.0200</div><div>0.0000 0.0000 0.4200 0.0200</div><div>0.0000 0.0000 0.4400 0.0200</div><div>0.0000 0.0000 0.4600 0.0200</div><div>0.0000 0.0000 0.4800 0.0200</div><div>0.0000 0.0000 0.5000 0.0200</div><div>0.0000 0.0000 0.5200 0.0200</div><div>0.0000 0.0000 0.5400 0.0200</div><div>0.0000 0.0000 0.5600 0.0200</div><div>0.0000 0.0000 0.5800 0.0200</div><div>0.0000 0.0000 0.6000 0.0200</div><div>0.0000 0.0000 0.6200 0.0200</div><div>0.0000 0.0000 0.6400 0.0200</div><div>0.0000 0.0000 0.6600 0.0200</div><div>0.0000 0.0000 0.6800 0.0200</div><div>0.0000 0.0000 0.7000 0.0200</div><div>0.0000 0.0000 0.7200 0.0200</div><div>0.0000 0.0000 0.7400 0.0200</div><div>0.0000 0.0000 0.7600 0.0200</div><div>0.0000 0.0000 0.7800 0.0200</div><div>0.0000 0.0000 0.8000 0.0200</div><div>0.0000 0.0000 0.8200 0.0200</div><div>0.0000 0.0000 0.8400 0.0200</div><div>0.0000 0.0000 0.8600 0.0200</div><div>0.0000 0.0000 0.8800 0.0200</div><div>0.0000 0.0000 0.9000 0.0200</div><div>0.0000 0.0000 0.9200 0.0200</div><div>0.0000 0.0000 0.9400 0.0200</div><div>0.0000 0.0000 0.9600 0.0200</div><div>0.0000 0.0000 0.9800 0.0200</div></div><div><br></div><div>PW2WAN.in</div><div><div>&inputpp</div><div> outdir = './scf/'</div><div> prefix = 'FonC'</div><div> seedname = 'FonC.sa'</div><div> spin_component = 'none'</div><div> write_mmn = .true.</div><div> write_amn = .true.</div><div> write_unk = .false.</div><div> wan_mode = 'standalone'</div><div>/</div></div><div><br></div><div><br></div>
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