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--></style></head><body lang=EN-IN link=blue vlink="#954F72" style='word-wrap:break-word'><div class=WordSection1><p class=MsoNormal>Hello Elgammal,<o:p></o:p></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><o:p> </o:p></p><p class=MsoNormal>Thank you.</p><p class=MsoNormal><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p><div style='mso-element:para-border-div;border:none;border-top:solid #E1E1E1 1.0pt;padding:3.0pt 0cm 0cm 0cm'><p class=MsoNormal style='border:none;padding:0cm'><b>From: </b><a href="mailto:elgammal@kth.se">Karim Elgammal</a><br><b>Sent: </b>28 April 2021 03:22<br><b>To: </b><a href="mailto:users@lists.quantum-espresso.org">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><o:p> </o:p></p><div><div style='border:none #313131 1.0pt;padding:0cm 0cm 0cm 0cm;font-size:1rem;word-spacing:1px'><p class=MsoNormal><span style='color:#313131'>hi<o:p></o:p></span></p></div><div style='border:none #313131 1.0pt;padding:0cm 0cm 0cm 0cm;word-spacing:1px'><p class=MsoNormal><span style='color:#313131'><o:p> </o:p></span></p></div><div style='border:none #313131 1.0pt;padding:0cm 0cm 0cm 0cm;font-size:1rem;word-spacing:1px'><p class=MsoNormal><span style='color:#313131'>is there a specific reason for enforcing this specific PP?<o:p></o:p></span></p></div><div style='border:none #313131 1.0pt;padding:0cm 0cm 0cm 0cm;word-spacing:1px'><p class=MsoNormal><span style='color:#313131'><o:p> </o:p></span></p></div><div style='border:none #313131 1.0pt;padding:0cm 0cm 0cm 0cm;font-size:1rem;word-spacing:1px'><p class=MsoNormal><span style='color:#313131'>check the SSSP PP; with their recommended cutoffs as a starting point then maybe you can restart the same calculation with your preffered PP<o:p></o:p></span></p></div><div style='border:none #313131 1.0pt;padding:0cm 0cm 0cm 0cm;word-spacing:1px'><p class=MsoNormal><span style='color:#313131'><o:p> </o:p></span></p></div><div style='border:none #313131 1.0pt;padding:0cm 0cm 0cm 0cm;font-size:1rem;word-spacing:1px'><p class=MsoNormal><span style='color:#313131'>how is the vacuum around your molecule?<o:p></o:p></span></p></div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal><o:p> </o:p></p><div><div><p class=MsoNormal>On Tue, 27 Apr 2021 at 23:50, Karim Elgammal <<a href="mailto:egkarim@gmail.com">egkarim@gmail.com</a>> wrote:</p></div><blockquote style='border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm'><div><p class=MsoNormal>hi</p></div><div><p class=MsoNormal><o:p> </o:p></p></div><div><p class=MsoNormal>is there a specific reason for enforcing this specific PP?</p></div><div><p class=MsoNormal><o:p> </o:p></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><o:p> </o:p></p></div><div><p class=MsoNormal>how is the vacuum around your molecule?</p></div><div><p class=MsoNormal><o:p> </o:p></p><div><div><p class=MsoNormal>On Mon, 26 Apr 2021 at 06:44, Raj <<a href="mailto:rajmaddipati95@gmail.com">rajmaddipati95@gmail.com</a>> wrote:</p></div><blockquote style='border:none;border-left:solid #CCCCCC 1.0pt;padding:0cm 0cm 0cm 6.0pt;margin-left:4.8pt;margin-right:0cm'><div><div><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Dear all,</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>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 style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Thanks in advance.</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Regards</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'>Raj</p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><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 style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><i><span style='color:red'>.</span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><i><span style='color:red'>.</span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><i><span style='color:red'>.</span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><i><span style='color:red'>number of k points= 1 Fermi-Dirac smearing, width (Ry)= 0.0147</span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><i><span style='color:red'> cart. coord. in units 2pi/alat</span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><i><span style='color:red'> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000</span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><i><span style='color:red'> </span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><i><span style='color:red'> Dense grid: 1184463 G-vectors FFT dimensions: ( 180, 180, 180)</span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><i><span style='color:red'> </span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><i><span style='color:red'> Estimated max dynamical RAM per process > 779.14 MB</span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><i><span style='color:red'> </span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><i><span style='color:red'> Estimated total dynamical RAM > 1.52 GB</span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><i><span style='color:red'> </span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><i><span style='color:red'> Initial potential from superposition of free atoms</span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><i><span style='color:red'> </span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><i><span style='color:red'> starting charge 6.00000, renormalised to 6.00000</span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><i><span style='color:red'> </span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><i><span style='color:red'> negative rho (up,down): 5.796E-03 0.000E+00</span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><i><span style='color:red'> Starting wfcs are 4 randomized atomic wfcs + 3 random wfcs</span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><i><span style='color:red'> </span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><i><span style='color:red'> total cpu time spent up to now is 5.2 secs</span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><i><span style='color:red'> </span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><i><span style='color:red'> Self-consistent Calculation</span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><i><span style='color:red'> </span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><i><span style='color:red'> iteration # 1 ecut= 75.00 Ry beta= 0.70</span></i></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'><span style='color:white'> </span></p><p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto'> </p></div></div><p class=MsoNormal>_______________________________________________<br>Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu">www.max-centre.eu</a>)<br>users mailing list <a href="mailto:users@lists.quantum-espresso.org">users@lists.quantum-espresso.org</a><br><a href="https://lists.quantum-espresso.org/mailman/listinfo/users">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><o:p> </o:p></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><o:p> </o:p></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>