<p style="margin: 0px; padding: 0px;">Dear all, </p><p 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;"><br></p><p 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;"><br></p><p style="margin: 0px; padding: 0px;">Then I would like to do "nscf" calculation for the bands.</p><p style="margin: 0px; padding: 0px;"><br></p><p 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;"><br></p><p style="margin: 0px; padding: 0px;">........</p><p style="margin: 0px; padding: 0px;">..........</p><p style="margin: 0px; padding: 0px;">........<br></p><p style="margin: 0px; padding: 0px;"><br></p><p 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;"><br></p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;">How to fix it? <br></p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;">Thanks in advance!</p><p style="margin: 0px; padding: 0px;">Giacomo<br></p><p style="margin: 0px; padding: 0px;"><br></p><p 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;"><br></p><p 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) =8.088027231<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;"><br></p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;"><br></p><p style="margin: 0px; padding: 0px;"><tt>-- <br>
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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: +81-3-5841-7286<br>
email: <a target="_self">giacomo@tcl.t.u-tokyo.ac.jp</a><br>
HP: <a href="http://www.tcl.t.u-tokyo.ac.jp/" target="_blank">http://www.tcl.t.u-tokyo.ac.jp/</a><br>
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