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<p>Dear all QE users and developers,</p>
<p><br>
</p>
<p>So far I have been doing scf calculations on one unit cell of a specific type of zeolite (which is called SOD) and I have been getting some good results. However, recently I wanted to extend my calculations on more than one unit cell (2x1x1 for instance).
The problem is when I do vc-relax it does not optimize the cell nor the internal coordinates of atoms. I put my input file in case you might need to take a look at. Any help would be thoroughly appreciated.
<br>
</p>
<p><br>
</p>
<p></p>
<div><span style="color: rgb(0, 111, 201);">&CONTROL</span><br>
<span style="color: rgb(0, 111, 201);"> calculation = 'vc-relax' ,</span><br>
<span style="color: rgb(0, 111, 201);"> restart_mode = 'from_scratch' ,</span><br>
<span style="color: rgb(0, 111, 201);"> wf_collect = .true. ,</span><br>
<span style="color: rgb(0, 111, 201);"> outdir = './scratch' ,</span><br>
<span style="color: rgb(0, 111, 201);"> wfcdir = './scratch' ,</span><br>
<span style="color: rgb(0, 111, 201);"> pseudo_dir = '/global/espresso/pseudo' ,</span><br>
<span style="color: rgb(0, 111, 201);"> prefix = 'SOD' ,</span><br>
<span style="color: rgb(0, 111, 201);"> verbosity = 'high' ,</span><br>
<span style="color: rgb(0, 111, 201);"> etot_conv_thr = 1e-5 ,</span><br>
<span style="color: rgb(0, 111, 201);"> forc_conv_thr = 1e-4 ,</span><br>
<span style="color: rgb(0, 111, 201);"> nstep = 50 ,</span><br>
<span style="color: rgb(0, 111, 201);"> tstress = .true. ,</span><br>
<span style="color: rgb(0, 111, 201);"> tprnfor = .true. ,</span><br>
<br>
<span style="color: rgb(0, 111, 201);"> /</span><br>
<br>
<span style="color: rgb(0, 111, 201);">&SYSTEM</span><br>
<span style="color: rgb(0, 111, 201);"> ibrav = 0,</span><br>
<span style="color: rgb(0, 111, 201);"> nat = 70,</span><br>
<span style="color: rgb(0, 111, 201);"> ntyp = 2,</span><br>
<span style="color: rgb(0, 111, 201);"> ecutwfc = 31 ,</span><br>
<span style="color: rgb(0, 111, 201);"> ecutrho = 310 ,</span><br>
<br>
<br>
<span style="color: rgb(0, 111, 201);">/</span><br>
<span style="color: rgb(0, 111, 201);">&ELECTRONS</span><br>
<span style="color: rgb(0, 111, 201);"> electron_maxstep = 100,</span><br>
<span style="color: rgb(0, 111, 201);"> conv_thr = 3e-8 ,</span><br>
<span style="color: rgb(0, 111, 201);"> mixing_mode = 'plain' ,</span><br>
<span style="color: rgb(0, 111, 201);"> mixing_beta = 0.7 ,</span><br>
<span style="color: rgb(0, 111, 201);"> diagonalization = 'david' ,</span><br>
<span style="color: rgb(0, 111, 201);"> /</span><br>
<span style="color: rgb(0, 111, 201);">&IONS</span><br>
<span style="color: rgb(0, 111, 201);"> ion_dynamics = 'bfgs' ,</span><br>
<span style="color: rgb(0, 111, 201);"> trust_radius_ini = 0.5 ,</span><br>
<span style="color: rgb(0, 111, 201);">/</span><br>
<span style="color: rgb(0, 111, 201);">&CELL</span><br>
<span style="color: rgb(0, 111, 201);"> cell_dynamics='bfgs',</span><br>
<span style="color: rgb(0, 111, 201);"> cell_factor=5,</span><br>
<span style="color: rgb(0, 111, 201);">/</span><br>
<br>
<span style="color: rgb(0, 111, 201);">CELL_PARAMETERS angstrom</span><br>
<span style="color: rgb(0, 111, 201);"> 18.0000 0.00000 0.00000</span><br>
<span style="color: rgb(0, 111, 201);"> 0.00000 9.00000 0.00000</span><br>
<span style="color: rgb(0, 111, 201);"> 0.00000 0.00000 9.00000</span><br>
<span style="color: rgb(0, 111, 201);">ATOMIC_SPECIES</span><br>
<span style="color: rgb(0, 111, 201);"> Si 28.08600 Si.pz-n-rrkjus_psl.0.1.UPF</span><br>
<span style="color: rgb(0, 111, 201);"> O 15.99940 O.pz-n-rrkjus_psl.0.1.UPF</span><br>
<br>
<span style="color: rgb(0, 111, 201);">ATOMIC_POSITIONS angstrom</span><br>
<span style="color: rgb(0, 111, 201);"> O 1.31516 4.48250 7.64983</span><br>
<span style="color: rgb(0, 111, 201);">Si 2.24125 4.48250 0.00000</span><br>
<span style="color: rgb(0, 111, 201);"> O 4.48250 1.31517 7.64983</span><br>
<span style="color: rgb(0, 111, 201);"> O 7.64983 4.48250 7.64983</span><br>
<span style="color: rgb(0, 111, 201);"> O 4.48250 7.64983 7.64983</span><br>
<span style="color: rgb(0, 111, 201);"> O 1.31517 4.48250 1.31517</span><br>
<span style="color: rgb(0, 111, 201);"> O 4.48250 1.31517 1.31517</span><br>
<span style="color: rgb(0, 111, 201);"> O 7.64983 4.48250 1.31517</span><br>
<span style="color: rgb(0, 111, 201);"> O 4.48250 7.64983 1.31517</span><br>
<span style="color: rgb(0, 111, 201);"> O 7.64983 1.31517 4.48250</span><br>
<span style="color: rgb(0, 111, 201);"> O 7.64983 7.64983 4.48250</span><br>
<span style="color: rgb(0, 111, 201);"> O 1.31516 7.64983 4.48250</span><br>
<span style="color: rgb(0, 111, 201);"> O 1.31517 1.31517 4.48250</span><br>
<span style="color: rgb(0, 111, 201);"> O 5.79767 -0.00000 3.16733</span><br>
<span style="color: rgb(0, 111, 201);"> O -0.00000 5.79767 3.16733</span><br>
<span style="color: rgb(0, 111, 201);"> O 3.16733 -0.00000 3.16733</span><br>
<span style="color: rgb(0, 111, 201);"> O -0.00000 3.16733 3.16733</span><br>
<span style="color: rgb(0, 111, 201);"> O 5.79767 -0.00000 5.79767</span><br>
<span style="color: rgb(0, 111, 201);"> O -0.00000 5.79767 5.79767</span><br>
<span style="color: rgb(0, 111, 201);"> O 3.16733 -0.00000 5.79767</span><br>
<span style="color: rgb(0, 111, 201);"> O -0.00000 3.16733 5.79767</span><br>
<span style="color: rgb(0, 111, 201);"> O 3.16733 5.79767 0.00000</span><br>
<span style="color: rgb(0, 111, 201);"> O 3.16733 3.16733 0.00000</span><br>
<span style="color: rgb(0, 111, 201);"> O 5.79767 3.16733 0.00000</span><br>
<span style="color: rgb(0, 111, 201);"> O 5.79767 5.79767 0.00000</span><br>
<span style="color: rgb(0, 111, 201);">Si 4.48250 2.24125 0.00000</span><br>
<span style="color: rgb(0, 111, 201);">Si 6.72375 4.48250 0.00000</span><br>
<span style="color: rgb(0, 111, 201);">Si 4.48250 6.72375 0.00000</span><br>
<span style="color: rgb(0, 111, 201);">Si -0.00000 2.24125 4.48250</span><br>
<span style="color: rgb(0, 111, 201);">Si 6.72375 -0.00000 4.48250</span><br>
<span style="color: rgb(0, 111, 201);">Si -0.00000 6.72375 4.48250</span><br>
<span style="color: rgb(0, 111, 201);">Si 2.24125 -0.00000 4.48250</span><br>
<span style="color: rgb(0, 111, 201);">Si 4.48250 -0.00000 2.24125</span><br>
<span style="color: rgb(0, 111, 201);">Si -0.00000 4.48250 2.24125</span><br>
<span style="color: rgb(0, 111, 201);"> O 10.28017 4.48250 7.64983</span><br>
<span style="color: rgb(0, 111, 201);">Si 11.20625 4.48250 0.00000</span><br>
<span style="color: rgb(0, 111, 201);"> O 13.44750 1.31517 7.64983</span><br>
<span style="color: rgb(0, 111, 201);"> O 16.61483 4.48250 7.64983</span><br>
<span style="color: rgb(0, 111, 201);"> O 13.44750 7.64983 7.64983</span><br>
<span style="color: rgb(0, 111, 201);"> O 10.28017 4.48250 1.31517</span><br>
<span style="color: rgb(0, 111, 201);"> O 13.44750 1.31517 1.31517</span><br>
<span style="color: rgb(0, 111, 201);"> O 16.61483 4.48250 1.31517</span><br>
<span style="color: rgb(0, 111, 201);"> O 13.44750 7.64983 1.31517</span><br>
<span style="color: rgb(0, 111, 201);"> O 16.61483 1.31517 4.48250</span><br>
<span style="color: rgb(0, 111, 201);"> O 16.61483 7.64983 4.48250</span><br>
<span style="color: rgb(0, 111, 201);"> O 10.28017 7.64983 4.48250</span><br>
<span style="color: rgb(0, 111, 201);"> O 10.28017 1.31517 4.48250</span><br>
<span style="color: rgb(0, 111, 201);"> O 14.76267 -0.00000 3.16733</span><br>
<span style="color: rgb(0, 111, 201);"> O 8.96500 5.79767 3.16733</span><br>
<span style="color: rgb(0, 111, 201);"> O 12.13233 -0.00000 3.16733</span><br>
<span style="color: rgb(0, 111, 201);"> O 8.96500 3.16733 3.16733</span><br>
<span style="color: rgb(0, 111, 201);"> O 14.76267 -0.00000 5.79767</span><br>
<span style="color: rgb(0, 111, 201);"> O 8.96500 5.79767 5.79767</span><br>
<span style="color: rgb(0, 111, 201);"> O 12.13233 -0.00000 5.79767</span><br>
<span style="color: rgb(0, 111, 201);"> O 8.96500 3.16733 5.79767</span><br>
<span style="color: rgb(0, 111, 201);"> O 12.13233 5.79767 0.00000</span><br>
<span style="color: rgb(0, 111, 201);"> O 12.13233 3.16733 0.00000</span><br>
<span style="color: rgb(0, 111, 201);"> O 14.76267 3.16733 0.00000</span><br>
<span style="color: rgb(0, 111, 201);"> O 14.76267 5.79767 0.00000</span><br>
<span style="color: rgb(0, 111, 201);">Si 13.44750 2.24125 0.00000</span><br>
<span style="color: rgb(0, 111, 201);">Si 15.68875 4.48250 0.00000</span><br>
<span style="color: rgb(0, 111, 201);">Si 13.44750 6.72375 0.00000</span><br>
<span style="color: rgb(0, 111, 201);">Si 8.96500 2.24125 4.48250</span><br>
<span style="color: rgb(0, 111, 201);">Si 15.68875 -0.00000 4.48250</span><br>
<span style="color: rgb(0, 111, 201);">Si 8.96500 6.72375 4.48250</span><br>
<span style="color: rgb(0, 111, 201);">Si 11.20625 -0.00000 4.48250</span><br>
<span style="color: rgb(0, 111, 201);">Si 13.44750 -0.00000 6.72375</span><br>
<span style="color: rgb(0, 111, 201);">Si 8.96500 4.48250 6.72375</span><br>
<span style="color: rgb(0, 111, 201);">Si 13.44750 -0.00000 2.24125</span><br>
<span style="color: rgb(0, 111, 201);">Si 8.96500 4.48250 2.24125</span><br>
<br>
<span style="color: rgb(0, 111, 201);">K_POINTS automatic</span><br>
<span style="color: rgb(0, 111, 201);">2 2 2 1 1 1</span><br>
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<p></p>
<p>Best, <br>
</p>
<p><br>
</p>
<div id="Signature">
<div id="divtagdefaultwrapper" style="font-size:12pt; color:#000000; background-color:#FFFFFF; font-family:Calibri,Arial,Helvetica,sans-serif">
<p>Amir M. Mofrad<span> <br>
</span></p>
<p>University of Missouri<br>
</p>
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