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<p class="MsoNormal"><span lang="EN-US">Dear Developers,</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">I am trying to use self-interaction correction feature in cp.x package to do a relaxation task, but it seems like there are some functions which haven’t been implemented yet. The error message is
</span></p>
<p class="p1"><span lang="EN-US">“<span class="s1">Error in routine cp_writefile (1):</span><o:p></o:p></span></p>
<p class="p1"><span class="apple-converted-space"><span lang="EN-US"> </span>
</span><span class="s1"><span lang="EN-US">force pairing not implemented</span></span><span lang="EN-US"><o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">”</span></p>
<p class="MsoNormal"><span lang="EN-US">The main input file is as follows:</span></p>
<p class="MsoNormal"><span lang="EN-US">&control<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> calculation='cp',<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> restart_mode='from_scratch',<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> nstep=20, iprint=20, isave=20,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> dt=5.0,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> ndr=50, ndw=51,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> prefix='sio2_Al-pbe'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> verbosity='medium'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> outdir = '.'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> pseudo_dir = '.'<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">&system<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> ibrav=0,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> nat=72, ntyp=3, nspin=2,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> ecutwfc=30.0, ecutrho=150.0,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> nr1b=20, nr2b=20, nr3b=20,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> qcutz=150., q2sigma=2.0, ecfixed=16.0,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> sic_alpha = 1.d0,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> sic_epsilon = 1.0d0,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> sic = 'sic_mac',<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> force_pairing = .true.,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> tot_magnetization = 1<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">&electrons<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> electron_dynamics='cg',<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> startingwfc='random', ampre=0.01,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> emass=700., emass_cutoff=3.,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">/<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">&ions<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> ion_dynamics='verlet',<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"> ion_radius(1)=1.0, ion_radius(2)=1.0,<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">/</span></p>
<p class="MsoNormal"><span lang="EN-US">…</span></p>
<p class="MsoNormal"><span lang="EN-US">I want to ask if I want to relax my system using SIC function, what should I do?<o:p></o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US">Best regards,</span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
<p class="MsoNormal"><span lang="EN-US"><o:p> </o:p></span></p>
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