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<body class='hmmessage'><div dir='ltr'><span id="result_box" lang="en">Dear Wien 2k users<br>i'm doing calculation for <span class="hps">Al2SiO7H4</span> <span class="hps">structure, with 120 indep. atomic positions (336 in all the cell)</span><br><span class="hps"></span> <span class="hps">space group</span> <span class="hps">P2</span><span class="hps">/3</span> <span class="hps atn">(</span><span>monoclinic</span> <span class="hps">beta</span> <span class="hps">= 76), with </span></span><span id="result_box" lang="en"><span class="hps"><span id="result_box" lang="en"> automatically </span></span></span><span id="result_box" lang="en"><span class="hps"><span id="result_box" lang="en"><span id="result_box" lang="en"><span class="hps"><span id="result_box" lang="en">Generated RMT<br><br></span></span></span></span></span><span class="hps">RMT(Si</span> <span class="hps">)=</span> <span class="hps">1.42</span><br><span class="hps">RMT(O)</span> <span class="hps">=</span> <span class="hps">0.88</span><br><span class="hps">RMT(H</span>)<span class="hps">=</span> <span class="hps">0.48</span><br><span class="hps">RMT</span>(Al) <span class="hps">=</span> <span class="hps">1.39</span><br><br><span class="hps">Rkmax</span> <span class="hps">=</span> <span class="hps">3</span><br><span class="hps">Gmax</span> <span class="hps">=</span> <span class="hps">20</span></span><br><br>1k point <br><br>initialisation fails at the dstart routine<br><br>> dstart (09:40:48) DSTART - Error<br>0.000u 0.007s 0:01.65 0.0% 0+0k 0+0io 8pf+0w<br><br>-----> check in case.outputd if gmax > gmin, normalization<br>cp: cannot stat `case.clmsum': No such file or directory<br>-----> do you want to perform a spinpolarized calculation ? (n/y)<br><br>lse<br>5 09:40 dstart.error<br><br> 'DSTART' - can't open unit: 15<br> 'DSTART' - filename: case.in2c<br> 'DSTART' - status: old form: formatted<br><br>i tried with ROOT, GAUSS ....without success<br><br>What should i do?<br><br>regards<br><br> </div></body>
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