Re: [QE-users] Calculation stuck in the first iteration using meta GGA scan in QE 6.7.

[Raj]

Hello Elgammal, 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.   Thank you.     From: Karim Elgammal Sent: 28 April 2021 03:22 To: Quantum ESPRESSO users Forum Subject: Re: [QE-users] Calculation stuck in the first iteration using meta GGA scan in QE 6.7.   hi   is there a specific reason for enforcing this specific PP?   check the SSSP PP; with their recommended cutoffs as a starting point then maybe you can restart the same calculation with your preffered PP   how is the vacuum around your molecule?     On Tue, 27 Apr 2021 at 23:50, Karim Elgammal <egka...@gmail.com> wrote: hi   is there a specific reason for enforcing this specific PP?   check the SSSP PP; with their recommended cutoffs as a starting point then maybe you can restart the same calculation with your preffered PP   how is the vacuum around your molecule?   On Mon, 26 Apr 2021 at 06:44, Raj <rajmaddipat...@gmail.com> wrote: 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     _______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list users@lists.quantum-espresso.org https://lists.quantum-espresso.org/mailman/listinfo/users -- Thank you and Best Regards; Yours; Karim Elgammal   -- Thank you and Best Regards; Yours; Karim Elgammal

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