<div dir="ltr"><div>Dear all</div><div>I am doing a gipaw calculation for a system composed of C, H and O. the scf was done, however, I constantly get the</div><span lang="EN-CA"><p> </p><p>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</p>
<div>
</div><p>     from davcio : error #        10</p><div>
</div><p>     error while reading from file</p><div>
</div><p> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</p><div>

</div><p>     stopping ...</p></span><div><br clear="all">Here is my input for scf:</div><span lang="EN-CA"><p> &CONTROL</p><div>
</div><p>                 calculation = 'scf' ,</p><div>
</div><p>                restart_mode = 'from_scratch' ,</p><div>
</div><p>                  pseudo_dir = './'</p><div>
</div><p>                  outdir = './tmp'</p><div>
</div><p>                   tprnfor   = .true.</p><div>
</div><p> /</p><div>
</div><p> &SYSTEM</p><div>
</div><p>                       ibrav = 0</p><div>
</div><p>                   celldm(1) = 1.520678192</p><div>
</div><p>                         nat = 80</p><div>
</div><p>                        ntyp = 3</p><div>
</div><p>                     ecutwfc = 100.0 </p><div>
</div><p>                     ecutrho = 1000.0</p><div>
</div><p>                       nosym = .true.</p><div>
</div><p> /</p><div>
</div><p> &electrons</p><div>
</div><p>     diagonalization='cg'</p><div>
</div><p>     mixing_beta = 0.7</p><div>
</div><p>     conv_thr =  1.0d-8</p><div>
</div><p> /</p><div>

</div><p>ATOMIC_SPECIES</p><div>
</div><p>    C   12.00000  C.pbe-tm-gipaw.UPF</p><div>
</div><p>    O   16.00000  O.pbe-tm-gipaw.UPF</p><div>
</div><p>    H    1.00000  H.pbe-tm-gipaw.UPF</p><div>

</div><p>K_POINTS automatic</p><div>
</div><p>1 1 1 1 1 1</p><div>

</div><p>CELL_PARAMETERS (alat=  1.52067819)</p><div>
</div><p>  14.045234589  -0.371585797  -3.502375459</p><div>
</div><p>   0.596202134   9.598755317  -1.512618322</p><div>
</div><p>  -3.436541723   0.010761788  14.451185117</p><div>

</div><p>ATOMIC_POSITIONS (crystal)</p><div></div></span><div>Here is my input for nmr</div><div><span lang="EN-CA"><p>&inputgipaw</p>
<p>        job = 'nmr'</p>
<p>        tmp_dir = './tmp/'</p>
<p>        q_gipaw = 0.01</p>
<p>        spline_ps = .true.</p>
<p>        use_nmr_macroscopic_shape = .true.</p>
<p>/</p></span></div><div><br>-- <br></div><div>Ms. Xue  Yong(雍雪)<br>Department of Physics and Engineering Physics<br>University of Saskatchewan<br>116 Science Place<br>Saskatoon, SK S7N 5E2<br>Canada</div><div>Tel: +1 306 261 2369</div>

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