Meta-GGA functionals may easily give numerical problems, especially where there is a lot of empty space
Paolo On Wed, Apr 28, 2021 at 7:07 AM Raj <rajmaddipat...@gmail.com> wrote: > 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 <elgam...@kth.se> > *Sent: *28 April 2021 03:22 > *To: *Quantum ESPRESSO users Forum <users@lists.quantum-espresso.org> > *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* > > > > > _______________________________________________ > 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 -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 206, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
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