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--></style></head><body lang=EN-IN style='word-wrap:break-word'><div class=WordSection1><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><o:p> </o:p></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)<o:p></o:p></span></i></p><p class=MsoNormal><i><span style='color:red'>.<o:p></o:p></span></i></p><p class=MsoNormal><i><span style='color:red'>.<o:p></o:p></span></i></p><p class=MsoNormal><i><span style='color:red'>.<o:p></o:p></span></i></p><p class=MsoNormal><i><span style='color:red'>number of k points= 1 Fermi-Dirac smearing, width (Ry)= 0.0147<o:p></o:p></span></i></p><p class=MsoNormal><i><span style='color:red'> cart. coord. in units 2pi/alat<o:p></o:p></span></i></p><p class=MsoNormal><i><span style='color:red'> k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000<o:p></o:p></span></i></p><p class=MsoNormal><i><span style='color:red'><o:p> </o:p></span></i></p><p class=MsoNormal><i><span style='color:red'> Dense grid: 1184463 G-vectors FFT dimensions: ( 180, 180, 180)<o:p></o:p></span></i></p><p class=MsoNormal><i><span style='color:red'><o:p> </o:p></span></i></p><p class=MsoNormal><i><span style='color:red'> Estimated max dynamical RAM per process > 779.14 MB<o:p></o:p></span></i></p><p class=MsoNormal><i><span style='color:red'><o:p> </o:p></span></i></p><p class=MsoNormal><i><span style='color:red'> Estimated total dynamical RAM > 1.52 GB<o:p></o:p></span></i></p><p class=MsoNormal><i><span style='color:red'><o:p> </o:p></span></i></p><p class=MsoNormal><i><span style='color:red'> Initial potential from superposition of free atoms<o:p></o:p></span></i></p><p class=MsoNormal><i><span style='color:red'><o:p> </o:p></span></i></p><p class=MsoNormal><i><span style='color:red'> starting charge 6.00000, renormalised to 6.00000<o:p></o:p></span></i></p><p class=MsoNormal><i><span style='color:red'><o:p> </o:p></span></i></p><p class=MsoNormal><i><span style='color:red'> negative rho (up,down): 5.796E-03 0.000E+00<o:p></o:p></span></i></p><p class=MsoNormal><i><span style='color:red'> Starting wfcs are 4 randomized atomic wfcs + 3 random wfcs<o:p></o:p></span></i></p><p class=MsoNormal><i><span style='color:red'><o:p> </o:p></span></i></p><p class=MsoNormal><i><span style='color:red'> total cpu time spent up to now is 5.2 secs<o:p></o:p></span></i></p><p class=MsoNormal><i><span style='color:red'><o:p> </o:p></span></i></p><p class=MsoNormal><i><span style='color:red'> Self-consistent Calculation<o:p></o:p></span></i></p><p class=MsoNormal><i><span style='color:red'><o:p> </o:p></span></i></p><p class=MsoNormal><i><span style='color:red'> iteration # 1 ecut= 75.00 Ry beta= 0.70<o:p></o:p></span></i></p><p class=MsoNormal><span style='color:white'><o:p> </o:p></span></p><p class=MsoNormal><o:p> </o:p></p></div></body></html>