<p style="margin: 0px; padding: 0px;">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Well, </p><p style="margin: 0px; padding: 0px;">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; I did but the "scf" restarted calculation (from the .save dir) leads to a different (higher) value of the final enthalpy.... and this makes me suspicious about such procedure....</p><p style="margin: 0px; padding: 0px;">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; thanks in any case,</p><p style="margin: 0px; padding: 0px;">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; G<br></p><p style="margin: 0px; padding: 0px;"><br></p>
<blockquote>
----Messaggio originale----<br>
Da: nkxirainbow@gmail.com<br>
Data: 01/03/2012 8.01<br>
A: "giacsport@libero.it"&lt;giacsport@libero.it&gt;<br>
Ogg: Re: [Pw_forum] "vc_relax" + "nscf" calculation<br>
<br>
<span style="font-family:monospace" mce_style="font-family:monospace"><font size="4">Dear Giacomo Giorgiļ¼š</font></span><div><font face="monospace" size="4">&nbsp; &nbsp;Try to do an additional scf calculation before "nscf".</font></div><div><font face="monospace" size="4">&nbsp; &nbsp;Maybe it works:)</font></div>


<div><font face="monospace" size="4">&nbsp; &nbsp;<br></font><br><div class="gmail_quote">On Thu, Mar 1, 2012 at 2:55 PM, <a href="mailto:giacsport@libero.it" mce_href="mailto:giacsport@libero.it" target="_blank">giacsport@libero.it</a> <span dir="ltr">&lt;<a href="mailto:giacsport@libero.it" mce_href="mailto:giacsport@libero.it" target="_blank">giacsport@libero.it</a>&gt;</span> wrote:<br>


<blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex" mce_style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex"><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px">Dear all, </p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px">&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; I performed some calculations with the version of the code installed in the Cineca Supercomputer Center (4.1).</p>


<p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px"><br></p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px">I did "vc_relax" calculations for the optimization of ZB, RS, and WZ-ZnO and I got reasonable results.</p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px">


<br></p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px">Then I would like to do "nscf" calculation for the bands.</p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px"><br></p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px">Anyway, once I restart the "nscf" calculation (where I increase the k-point sampling and the number of Bands) I get this error message that is related to the incompatibility of the FFT between the "vc_relax" and the "nscf" calculation.</p>


<p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px"><br></p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px">........</p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px">..........</p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px">........<br></p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px">

<br>
</p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px">&nbsp;&nbsp;&nbsp;&nbsp; G cutoff =&nbsp; 596.5241&nbsp; (&nbsp; 16071 G-vectors)&nbsp;&nbsp;&nbsp;&nbsp; FFT grid: ( 36, 36, 42)<br><br>&nbsp;&nbsp;&nbsp;&nbsp; Largest allocated arrays&nbsp;&nbsp;&nbsp;&nbsp; est. size (Mb)&nbsp;&nbsp;&nbsp;&nbsp; dimensions<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Kohn-Sham Wavefunctions&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.40 Mb&nbsp;&nbsp;&nbsp;&nbsp; (&nbsp;&nbsp;&nbsp; 174, 150)<br>


&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; NL pseudopotentials&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.07 Mb&nbsp;&nbsp;&nbsp;&nbsp; (&nbsp;&nbsp;&nbsp; 174,&nbsp; 26)<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Each V/rho on FFT grid&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.16 Mb&nbsp;&nbsp;&nbsp;&nbsp; (&nbsp;&nbsp; 5184,&nbsp;&nbsp; 2)<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Each G-vector array&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.01 Mb&nbsp;&nbsp;&nbsp;&nbsp; (&nbsp;&nbsp; 1339)<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; G-vector shells&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.01 Mb&nbsp;&nbsp;&nbsp;&nbsp; (&nbsp;&nbsp; 1021)<br>


&nbsp;&nbsp;&nbsp;&nbsp; Largest temporary arrays&nbsp;&nbsp;&nbsp;&nbsp; est. size (Mb)&nbsp;&nbsp;&nbsp;&nbsp; dimensions<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Auxiliary wavefunctions&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1.59 Mb&nbsp;&nbsp;&nbsp;&nbsp; (&nbsp;&nbsp;&nbsp; 174, 600)<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Each subspace H/S matrix&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 5.49 Mb&nbsp;&nbsp;&nbsp;&nbsp; (&nbsp;&nbsp;&nbsp; 600, 600)<br>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; Each &lt;psi_i|beta_j&gt; matrix&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 0.06 Mb&nbsp;&nbsp;&nbsp;&nbsp; (&nbsp;&nbsp;&nbsp;&nbsp; 26, 150)<br>


<br>&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>&nbsp;&nbsp;&nbsp;&nbsp; from read_rho_xml : error #&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; 1<br>&nbsp;&nbsp;&nbsp;&nbsp; dimensions do not match<br>&nbsp;%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>


<br>&nbsp;&nbsp;&nbsp;&nbsp; stopping ...<br></p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px"><br></p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px"><br></p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px"><br></p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px">How to fix it? <br></p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px">


<br></p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px">Thanks in advance!</p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px">Giacomo<br></p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px"><br></p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px">This is the input file for the "nscf" calculation. ( The "vc-relax" went fine, so I do not report the input)</p>


<p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px"><br></p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px">&amp;control<br>&nbsp;&nbsp;&nbsp; calculation = 'nscf'<br>&nbsp;&nbsp;&nbsp; restart_mode = 'restart'<br>&nbsp;&nbsp;&nbsp; prefix='ZnO_RS',<br>&nbsp;&nbsp;&nbsp; tprnfor&nbsp;&nbsp;&nbsp;&nbsp; = .true.,<br>


&nbsp;&nbsp;&nbsp; tstress&nbsp;&nbsp;&nbsp;&nbsp; = .true.,<br>&nbsp;&nbsp;&nbsp; wf_collect=.true.,<br>&nbsp;&nbsp;&nbsp; pseudo_dir='./',<br>&nbsp;&nbsp;&nbsp; outdir='./',<br>/<br>&amp;system<br>&nbsp;&nbsp;&nbsp; ibrav=&nbsp; 2, celldm(1) =<a href="tel:8.088027231" mce_href="tel:8.088027231" value="+18088027231" target="_blank">8.088027231</a><br>


&nbsp;&nbsp;&nbsp; nat=&nbsp; 2, ntyp= 2,<br>&nbsp;&nbsp;&nbsp; ecutwfc =90.,&nbsp; nbnd = 150, nspin=2, tot_magnetization=0,<br>&nbsp;&nbsp;&nbsp; occupations='smearing', degauss=0.01,smearing='gaussian',<br>&nbsp;&nbsp;&nbsp; starting_magnetization(1)=1, force_symmorphic=.true.<br>


/<br>&amp;electrons<br>&nbsp;&nbsp;&nbsp; diagonalization='david'<br>&nbsp;&nbsp;&nbsp; mixing_mode = 'plain'<br>&nbsp;&nbsp;&nbsp; mixing_beta = 0.7<br>&nbsp;&nbsp;&nbsp; conv_thr =&nbsp; 1.0d-8<br>/<br>ATOMIC_SPECIES<br>&nbsp;Zn&nbsp; 65.38&nbsp;&nbsp;&nbsp;&nbsp; Zn-GGA-pbe.fhi.UPF<br>&nbsp; O&nbsp; 15.9994&nbsp;&nbsp; O-GGA-pbe.fhi.UPF<br>


ATOMIC_POSITIONS (crystal)<br>&nbsp; Zn&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp; 0.00000&nbsp;&nbsp; 0.00000<br>&nbsp; O&nbsp;&nbsp;&nbsp;&nbsp; 0.00000&nbsp;&nbsp; 0.00000&nbsp;&nbsp; 0.50000<br>K_POINTS automatic<br>8 8 8 0 0 0</p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px"><br></p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px">


<br></p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px"><br></p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px"><br></p><p style="margin:0px;padding:0px" mce_style="margin:0px;padding:0px"><tt>-- <br>
***************************************<br>
Giacomo Giorgi, Ph.D.<br>
<br>
Yamashita &amp; Ushiyama Laboratory,<br>
Department of Chemical System Engineering,<br>
Faculty of Engineering,<br>
The University of Tokyo.<br>
<br>
tel&amp;fax: <a href="tel:%2B81-3-5841-7286" mce_href="tel:%2B81-3-5841-7286" value="+81358417286" target="_blank">+81-3-5841-7286</a><br>
email: <a>giacomo@tcl.t.u-tokyo.ac.jp</a><br>
HP: <a href="http://www.tcl.t.u-tokyo.ac.jp/" mce_href="http://www.tcl.t.u-tokyo.ac.jp/" target="_blank">http://www.tcl.t.u-tokyo.ac.jp/</a><br>
***************************************</tt></p><div style="width:1px;min-height:1px;overflow:hidden">&nbsp;</div><br>_______________________________________________<br>
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<br></blockquote></div><br><br clear="all"><div><br></div>-- <br>____________________________________<br>Hui Wang<br>School of physics, Fudan University, Shanghai, China<br>
</div>
<br>
</blockquote><p><br></p>