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Hello </div>
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It might be a problem reading one of the pseudopotential files. Could you check that they are regularly terminated? </div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>From:</b> users <users-bounces@lists.quantum-espresso.org> on behalf of Saiyed Tasnim Md Fahim <sfahim@usc.edu><br>
<b>Sent:</b> Wednesday, December 13, 2023 01:49<br>
<b>To:</b> users@lists.quantum-espresso.org <users@lists.quantum-espresso.org><br>
<b>Subject:</b> [QE-users] Guidance Required for modelling CaCO3</font>
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<div class="x_gmail_default" style="font-family:trebuchet ms,sans-serif">Dear QE users,</div>
<div class="x_gmail_default" style="font-family:trebuchet ms,sans-serif">I am trying to model the Calcite structure for adsorption study in quantum espresso. I am getting the following error:</div>
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<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">At line 813 of file xmltools.f90</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">Fortran runtime error: End of file</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><br>
</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">I have used the following input file:</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">&CONTROL</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">calculation = 'scf'</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">etot_conv_thr = 3.0000000000d-04</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">forc_conv_thr = 1.0000000000d-04</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">outdir = './.'</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">prefix = 'calcite2'</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">pseudo_dir = './.'</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">tprnfor = .true.</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">tstress = .true.</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">verbosity = 'high'</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">/</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"> </p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">&SYSTEM</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">degauss = 1.4699723600d-02</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">ecutrho = 4.0000000000d+02</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">ecutwfc = 5.0000000000d+01</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">ibrav = 0</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">nat = 30</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">nosym = .false.</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">ntyp = 3</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">occupations = 'smearing'</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">smearing = 'cold'</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">/</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"> </p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">&ELECTRONS</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">conv_thr = 6.0000000000d-09</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">electron_maxstep = 80</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">mixing_beta = 4.0000000000d-01</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">/</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"> </p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">ATOMIC_SPECIES</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">C 12.0107 C.pbesol-n-kjpaw_psl.1.0.0.UPF</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">Ca 40.078 Ca.rel-pbesol-spn-kjpaw_psl.1.0.0.UPF</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">O 15.9994 O.pbesol-n-kjpaw_psl.1.0.0.UPF</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR"> </span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="NO-BOK">ATOMIC_POSITIONS crystal</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="NO-BOK">Ca 0.3333333300 0.6666666700 0.1666666700<br>
Ca 0.0000000000 0.0000000000 0.0000000000</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="NO-BOK">Ca 0.0000000000 0.0000000000 0.5000000000</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="NO-BOK">Ca 0.6666666700 0.3333333300 0.3333333300</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="NO-BOK">Ca 0.6666666700 0.3333333300 0.8333333300</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">Ca 0.3333333300 0.6666666700 0.6666666700</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">C 0.6666666700 0.3333333300 0.0833333300</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">C 0.0000000000 0.0000000000 0.2500000000</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">C 0.3333333300 0.6666666700 0.4166666700</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">C 0.6666666700 0.3333333300 0.5833333300</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">C 0.0000000000 0.0000000000 0.7500000000</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">C 0.3333333300 0.6666666700 0.9166666700</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">O 0.6666666700 0.0755010400 0.0833333300</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">O 0.9244989600 0.5911656200 0.0833333300</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">O 0.2578322900 0.0000000000 0.2500000000</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">O -0.0000000000 0.2578322900 0.2500000000</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">O 0.7421677100 0.7421677100 0.2500000000</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">O 0.4088343800 0.3333333300 0.0833333300</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">O 0.3333333300 0.4088343800 0.4166666700</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">O 0.5911656200 0.9244989600 0.4166666700</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">O 0.9244989600 0.3333333300 0.5833333300</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">O 0.6666666700 0.5911656200 0.5833333300</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">O 0.4088343800 0.0755010400 0.5833333300</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">O 0.0755010400 0.6666666700 0.4166666700</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">O 0.0000000000 0.7421677100 0.7500000000</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">O 0.2578322900 0.2578322900 0.7500000000</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">O 0.5911656200 0.6666666700 0.9166666700</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">O 0.3333333300 0.9244989600 0.9166666700</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">O 0.0755010400 0.4088343800 0.9166666700</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">O 0.7421677100 0.0000000000 0.7500000000</p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR"> </span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">K_POINTS automatic</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">8 8 2 0 0 0</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR"> </span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">CELL_PARAMETERS angstrom</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">5.0068012800 0.0000000000 0.0000000000</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR">-2.5034006400 4.3360171002 0.0000000000</span></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"></p>
<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif"><span lang="PT-BR" style="">0.0000000000 0.0000000000 16.9901279000</span></p>
<p class="x_MsoNormal" style="margin:0in; font-size:12pt; font-family:Calibri,sans-serif">
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<p class="x_MsoNormal" style="margin:0in; font-family:Calibri,sans-serif">I generated the input file from the pwscf input generator as a starting point. Does anyone know how to solve the problem? </p>
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<div style="color:rgb(34,34,34)"><font face="trebuchet ms, sans-serif">Sincerely,</font></div>
<div style="color:rgb(34,34,34)"><font face="trebuchet ms, sans-serif">Saiyed Tasnim Md Fahim,</font></div>
<div style="color:rgb(34,34,34)"><font face="trebuchet ms, sans-serif">Ph.D. Student,</font></div>
<div style="color:rgb(34,34,34)"><font face="trebuchet ms, sans-serif">Environmental Engineering,</font></div>
<div style="color:rgb(34,34,34)"><font face="trebuchet ms, sans-serif">University of Southern California.</font></div>
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