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Dear Paolo,</div>
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Thanks for your reply. </div>
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But I am not sure, You mean that diagonalization in scf uses 'cg' ? In my scf, <span style="font-family: Calibri, Helvetica, sans-serif; background-color: rgb(255, 255, 255); display: inline !important">diagonalization used the default option 'david' .</span></div>
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Clarence</div>
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<div id="divRplyFwdMsg" dir="ltr"><font face="Calibri, sans-serif" style="font-size:11pt" color="#000000"><b>发件人:</b> users <users-bounces@lists.quantum-espresso.org> 代表 Paolo Giannozzi <p.giannozzi@gmail.com><br>
<b>发送时间:</b> 2019年2月14日 16:28<br>
<b>收件人:</b> Quantum Espresso users Forum<br>
<b>主题:</b> Re: [QE-users] PDOS for isolated gas molecule</font>
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<div>On Thu, Feb 14, 2019 at 9:18 AM LEUNG Clarence <<a href="mailto:liangxy123@hotmail.com">liangxy123@hotmail.com</a>> wrote:</div>
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When I calculate the PDOS for isolated gas molecule by projwfc.x , it stop with an error :</div>
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<div> Error in routine blk2cyc_zredist (1):<br>
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<div> nb less than the number of proc</div>
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you have 2x2 matrices (natomwfc x natomwfc), don't use parallel diagonalization.</div>
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Paolo<br>
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<div>Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,<br>
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy<br>
Phone +39-0432-558216, fax +39-0432-558222<br>
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