<div dir="ltr"><div>Meta-GGA functionals may easily give numerical problems, especially where there is a lot of empty space</div><div><br></div><div>Paolo<br></div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">On Wed, Apr 28, 2021 at 7:07 AM Raj <<a href="mailto:rajmaddipati95@gmail.com">rajmaddipati95@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex"><div style="overflow-wrap: break-word;" lang="EN-IN"><div class="gmail-m_8245079821160826137WordSection1"><p class="MsoNormal">Hello Elgammal,<u></u><u></u></p><p class="MsoNormal">I have already ran calculations with SSSP PP with suggested cutoffs and they are running well. Now, I want to run with scan exchange-correlation function using SCAN PP provided in qE website. For this case, the iteration stuck in the first iteration itself. I am calculating for isolated oxygen atom using gamma points.</p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal">Thank you.</p><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal"><u></u> <u></u></p><div style="border-color:rgb(225,225,225) currentcolor currentcolor;border-style:solid none none;border-width:1pt medium medium;padding:3pt 0cm 0cm"><p class="MsoNormal" style="border:medium none;padding:0cm"><b>From: </b><a href="mailto:elgammal@kth.se" target="_blank">Karim Elgammal</a><br><b>Sent: </b>28 April 2021 03:22<br><b>To: </b><a href="mailto:users@lists.quantum-espresso.org" target="_blank">Quantum ESPRESSO users Forum</a><br><b>Subject: </b>Re: [QE-users] Calculation stuck in the first iteration using meta GGA scan in QE 6.7.</p></div><p class="MsoNormal"><u></u> <u></u></p><div><div style="border:1pt none rgb(49,49,49);padding:0cm;font-size:1rem;word-spacing:1px"><p class="MsoNormal"><span style="color:rgb(49,49,49)">hi<u></u><u></u></span></p></div><div style="border:1pt none rgb(49,49,49);padding:0cm;word-spacing:1px"><p class="MsoNormal"><span style="color:rgb(49,49,49)"><u></u> <u></u></span></p></div><div style="border:1pt none rgb(49,49,49);padding:0cm;font-size:1rem;word-spacing:1px"><p class="MsoNormal"><span style="color:rgb(49,49,49)">is there a specific reason for enforcing this specific PP?<u></u><u></u></span></p></div><div style="border:1pt none rgb(49,49,49);padding:0cm;word-spacing:1px"><p class="MsoNormal"><span style="color:rgb(49,49,49)"><u></u> <u></u></span></p></div><div style="border:1pt none rgb(49,49,49);padding:0cm;font-size:1rem;word-spacing:1px"><p class="MsoNormal"><span style="color:rgb(49,49,49)">check the SSSP PP; with their recommended cutoffs as a starting point then maybe you can restart the same calculation with your preffered PP<u></u><u></u></span></p></div><div style="border:1pt none rgb(49,49,49);padding:0cm;word-spacing:1px"><p class="MsoNormal"><span style="color:rgb(49,49,49)"><u></u> <u></u></span></p></div><div style="border:1pt none rgb(49,49,49);padding:0cm;font-size:1rem;word-spacing:1px"><p class="MsoNormal"><span style="color:rgb(49,49,49)">how is the vacuum around your molecule?<u></u><u></u></span></p></div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal"><u></u> <u></u></p><div><div><p class="MsoNormal">On Tue, 27 Apr 2021 at 23:50, Karim Elgammal <<a href="mailto:egkarim@gmail.com" target="_blank">egkarim@gmail.com</a>> wrote:</p></div><blockquote style="border-color:currentcolor currentcolor currentcolor rgb(204,204,204);border-style:none none none solid;border-width:medium medium medium 1pt;padding:0cm 0cm 0cm 6pt;margin-left:4.8pt;margin-right:0cm"><div><p class="MsoNormal">hi</p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal">is there a specific reason for enforcing this specific PP?</p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal">check the SSSP PP; with their recommended cutoffs as a starting point then maybe you can restart the same calculation with your preffered PP</p></div><div><p class="MsoNormal"><u></u> <u></u></p></div><div><p class="MsoNormal">how is the vacuum around your molecule?</p></div><div><p class="MsoNormal"><u></u> <u></u></p><div><div><p class="MsoNormal">On Mon, 26 Apr 2021 at 06:44, Raj <<a href="mailto:rajmaddipati95@gmail.com" target="_blank">rajmaddipati95@gmail.com</a>> wrote:</p></div><blockquote style="border-color:currentcolor currentcolor currentcolor rgb(204,204,204);border-style:none none none solid;border-width:medium medium medium 1pt;padding:0cm 0cm 0cm 6pt;margin-left:4.8pt;margin-right:0cm"><div><div><p class="MsoNormal">Dear all,</p><p class="MsoNormal">I am performing scf calculation of isolated oxygen atom using SCAN pseudo-potential with gamma points. The calculation stuck in the first iteration and doesn’t progress ahead. I have tried with different smearing but still it stuck at the same point. I have tried with occupations=’fixed’ for which the total energy is fluctuating with random numbers and not converging. I have tried increasing ecutwfc and decreasing convergence threshold, but no change. Some lines of output file as shown below .</p><p class="MsoNormal">Thanks in advance.</p><p class="MsoNormal">Regards</p><p class="MsoNormal">Raj</p><p class="MsoNormal"> </p><p class="MsoNormal"><i><span style="color:red">IMPORTANT: XC functional enforced from input : Exchange-correlation= MGGA_X_SCAN MGGA_C_SCAN ( 0 0 0 0 0 263 267)</span></i></p><p class="MsoNormal"><i><span style="color:red">.</span></i></p><p class="MsoNormal"><i><span style="color:red">.</span></i></p><p class="MsoNormal"><i><span style="color:red">.</span></i></p><p class="MsoNormal"><i><span style="color:red">number of k points= 1 Fermi-Dirac smearing, width (Ry)= 0.0147</span></i></p><p class="MsoNormal"><i><span style="color:red"> cart. coord. in units 2pi/alat</span></i></p><p class="MsoNormal"><i><span style="color:red"> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000</span></i></p><p class="MsoNormal"><i><span style="color:red"> </span></i></p><p class="MsoNormal"><i><span style="color:red"> Dense grid: 1184463 G-vectors FFT dimensions: ( 180, 180, 180)</span></i></p><p class="MsoNormal"><i><span style="color:red"> </span></i></p><p class="MsoNormal"><i><span style="color:red"> Estimated max dynamical RAM per process > 779.14 MB</span></i></p><p class="MsoNormal"><i><span style="color:red"> </span></i></p><p class="MsoNormal"><i><span style="color:red"> Estimated total dynamical RAM > 1.52 GB</span></i></p><p class="MsoNormal"><i><span style="color:red"> </span></i></p><p class="MsoNormal"><i><span style="color:red"> Initial potential from superposition of free atoms</span></i></p><p class="MsoNormal"><i><span style="color:red"> </span></i></p><p class="MsoNormal"><i><span style="color:red"> starting charge 6.00000, renormalised to 6.00000</span></i></p><p class="MsoNormal"><i><span style="color:red"> </span></i></p><p class="MsoNormal"><i><span style="color:red"> negative rho (up,down): 5.796E-03 0.000E+00</span></i></p><p class="MsoNormal"><i><span style="color:red"> Starting wfcs are 4 randomized atomic wfcs + 3 random wfcs</span></i></p><p class="MsoNormal"><i><span style="color:red"> </span></i></p><p class="MsoNormal"><i><span style="color:red"> total cpu time spent up to now is 5.2 secs</span></i></p><p class="MsoNormal"><i><span style="color:red"> </span></i></p><p class="MsoNormal"><i><span style="color:red"> Self-consistent Calculation</span></i></p><p class="MsoNormal"><i><span style="color:red"> </span></i></p><p class="MsoNormal"><i><span style="color:red"> iteration # 1 ecut= 75.00 Ry beta= 0.70</span></i></p><p class="MsoNormal"><span style="color:white"> </span></p><p class="MsoNormal"> </p></div></div><p class="MsoNormal">_______________________________________________<br>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" target="_blank">www.max-centre.eu</a>)<br>users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></p></blockquote></div></div><p class="MsoNormal">-- </p><div><div><div><div><p class="MsoNormal">Thank you and Best Regards;</p></div><div><p class="MsoNormal">Yours;<br><b>Karim Elgammal</b></p><div><div><p class="MsoNormal"><u></u> <u></u></p></div></div></div></div></div></div></blockquote></div></div><p class="MsoNormal">-- </p><div><div><div><p class="MsoNormal">Thank you and Best Regards;</p></div><div><p class="MsoNormal">Yours;<br><b>Karim Elgammal</b></p></div></div></div><p class="MsoNormal"><u></u> <u></u></p><p class="MsoNormal"><u></u> <u></u></p></div></div>
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