<p style="margin: 0px; padding: 0px;"> Well, </p><p style="margin: 0px; padding: 0px;"> 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;"> thanks in any case,</p><p style="margin: 0px; padding: 0px;"> 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"<giacsport@libero.it><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 Giorgiļ¼</font></span><div><font face="monospace" size="4"> Try to do an additional scf calculation before "nscf".</font></div><div><font face="monospace" size="4"> Maybe it works:)</font></div>
<div><font face="monospace" size="4"> <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"><<a href="mailto:giacsport@libero.it" mce_href="mailto:giacsport@libero.it" target="_blank">giacsport@libero.it</a>></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"> 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"> G cutoff = 596.5241 ( 16071 G-vectors) FFT grid: ( 36, 36, 42)<br><br> Largest allocated arrays est. size (Mb) dimensions<br> Kohn-Sham Wavefunctions 0.40 Mb ( 174, 150)<br>
NL pseudopotentials 0.07 Mb ( 174, 26)<br> Each V/rho on FFT grid 0.16 Mb ( 5184, 2)<br> Each G-vector array 0.01 Mb ( 1339)<br> G-vector shells 0.01 Mb ( 1021)<br>
Largest temporary arrays est. size (Mb) dimensions<br> Auxiliary wavefunctions 1.59 Mb ( 174, 600)<br> Each subspace H/S matrix 5.49 Mb ( 600, 600)<br> Each <psi_i|beta_j> matrix 0.06 Mb ( 26, 150)<br>
<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> from read_rho_xml : error # 1<br> dimensions do not match<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br>
<br> 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">&control<br> calculation = 'nscf'<br> restart_mode = 'restart'<br> prefix='ZnO_RS',<br> tprnfor = .true.,<br>
tstress = .true.,<br> wf_collect=.true.,<br> pseudo_dir='./',<br> outdir='./',<br>/<br>&system<br> ibrav= 2, celldm(1) =<a href="tel:8.088027231" mce_href="tel:8.088027231" value="+18088027231" target="_blank">8.088027231</a><br>
nat= 2, ntyp= 2,<br> ecutwfc =90., nbnd = 150, nspin=2, tot_magnetization=0,<br> occupations='smearing', degauss=0.01,smearing='gaussian',<br> starting_magnetization(1)=1, force_symmorphic=.true.<br>
/<br>&electrons<br> diagonalization='david'<br> mixing_mode = 'plain'<br> mixing_beta = 0.7<br> conv_thr = 1.0d-8<br>/<br>ATOMIC_SPECIES<br> Zn 65.38 Zn-GGA-pbe.fhi.UPF<br> O 15.9994 O-GGA-pbe.fhi.UPF<br>
ATOMIC_POSITIONS (crystal)<br> Zn 0.00000 0.00000 0.00000<br> O 0.00000 0.00000 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 & Ushiyama Laboratory,<br>
Department of Chemical System Engineering,<br>
Faculty of Engineering,<br>
The University of Tokyo.<br>
<br>
tel&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"> </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>
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</blockquote><p><br></p>