Dear all, 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 . Thanks in advance. Regards Raj IMPORTANT: XC functional enforced from input : Exchange-correlation= MGGA_X_SCAN MGGA_C_SCAN ( 0 0 0 0 0 263 267) . . . number of k points= 1 Fermi-Dirac smearing, width (Ry)= 0.0147 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 2.0000000 Dense grid: 1184463 G-vectors FFT dimensions: ( 180, 180, 180) Estimated max dynamical RAM per process > 779.14 MB Estimated total dynamical RAM > 1.52 GB Initial potential from superposition of free atoms starting charge 6.00000, renormalised to 6.00000 negative rho (up,down): 5.796E-03 0.000E+00 Starting wfcs are 4 randomized atomic wfcs + 3 random wfcs total cpu time spent up to now is 5.2 secs Self-consistent Calculation iteration # 1 ecut= 75.00 Ry beta= 0.70 |
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