<div dir="ltr"><div>Dear
Takahiro Chiba,</div><div>normally I don't set the max_seconds option expecting that the job runs undefinitively.</div><div>The large number of steps is due to difficulties in convergence.</div><div>I'm going to verify if the problem is due to the batch
queue system.</div><div>Best regards,</div><div>Mauro.<br>
</div></div><br><div class="gmail_quote"><div dir="ltr" class="gmail_attr">Il giorno mar 21 set 2021 alle ore 06:54 Takahiro Chiba <<a href="mailto:takahiro_chiba@eis.hokudai.ac.jp">takahiro_chiba@eis.hokudai.ac.jp</a>> ha scritto:<br></div><blockquote class="gmail_quote" style="margin:0px 0px 0px 0.8ex;border-left:1px solid rgb(204,204,204);padding-left:1ex">Dear Sgroi,<br>
<br>
Because "max_seconds" is not written in the "&control" section, I<br>
think this is related to your batch queue. Could you make sure that<br>
your job is not interrupted or paused by the batch queue?<br>
<br>
P.S.<br>
I am surprised to see your huge nstep_path. Is it intentional?<br>
<br>
---Sender---<br>
Takahiro Chiba<br>
1st-year student at grad. school of chem. sci. and eng., Hokkaido Univ.<br>
Expected graduation date: Mar. 2023<br>
<a href="mailto:takahiro_chiba@eis.hokudai.ac.jp" target="_blank">takahiro_chiba@eis.hokudai.ac.jp</a><br>
-----<br>
<br>
2021年9月21日(火) 0:52 Mauro Sgroi <<a href="mailto:maurofrancesco.sgroi@gmail.com" target="_blank">maurofrancesco.sgroi@gmail.com</a>>:<br>
><br>
> Dear QE users,<br>
> I'm writing to point out a strange behavior I'm facing using PWNEB.<br>
><br>
> I'm trying to calculate the activation energy related to the movement of a Li-ion in NiO doped with one cobalt atom.<br>
><br>
> My input is the following:<br>
> BEGIN<br>
> BEGIN_PATH_INPUT<br>
> &PATH<br>
> restart_mode = 'from_scratch'<br>
> string_method = 'neb'<br>
> nstep_path = 2500<br>
> ds = 1.D0<br>
> opt_scheme = "broyden"<br>
> num_of_images = 12<br>
> CI_scheme = "no-CI"<br>
> path_thr = 0.05D0<br>
> use_freezing = .true.<br>
> minimum_image = .true.<br>
> first_last_opt = .true.<br>
> opt_scheme ='broyden'<br>
> /<br>
> END_PATH_INPUT<br>
> BEGIN_ENGINE_INPUT<br>
> &CONTROL<br>
> outdir = '/workhpc/FCA/FCA_CRF_STRUT/sgroi/tmp/modalis2/NEB_CO_no_CI'<br>
> prefix = 'R_3m_ODH_NEB_Co'<br>
> pseudo_dir = '/workhpc/FCA/FCA_CRF_STRUT/sgroi/DATABASE/ESPRESSO'<br>
> /<br>
> &SYSTEM<br>
> degauss = 1.00000e-02<br>
> ecutrho = 3.25000e+02<br>
> ecutwfc = 5.00000e+01<br>
> ibrav = 0<br>
> nat = 47<br>
> nspin = 2<br>
> ntyp = 4<br>
> occupations = "smearing"<br>
> smearing = "gaussian"<br>
> starting_magnetization(1) = 0.00000e+00<br>
> starting_magnetization(2) = 0.50000e-01<br>
> starting_magnetization(3) = 0.00000e+00<br>
> starting_magnetization(4) = 0.00000e-01<br>
> lda_plus_u = .true.<br>
> Hubbard_U(2) = 6.2<br>
> Hubbard_U(4) = 6.2<br>
> /<br>
> &ELECTRONS<br>
> conv_thr = 1.00000e-07<br>
> electron_maxstep = 300<br>
> mixing_beta = 1.00000e-01<br>
> startingpot = "atomic"<br>
> startingwfc = "atomic+random"<br>
> /<br>
> &IONS<br>
> /<br>
> ATOMIC_SPECIES<br>
> Li 6.94100 Li.pbe-sl-rrkjus_psl.1.0.0.UPF<br>
> Ni 58.69340 Ni.pbe-n-rrkjus_psl.1.0.0.UPF<br>
> O 15.99940 O.pbe-nl-rrkjus_psl.1.0.0.UPF<br>
> Co 58.93319 Co.pbe-n-rrkjus_psl.1.0.0.UPF<br>
> BEGIN_POSITIONS<br>
> FIRST_IMAGE<br>
> ATOMIC_POSITIONS {angstrom}<br>
> Ni -1.678337 2.906965 -4.880813 0 0 0<br>
> Ni 2.517505 -1.453482 0.000000 1 1 1<br>
> Co 1.678337 -2.906965 4.880813 1 1 1<br>
> Ni 0.845922 1.465179 -4.802724 0 0 0<br>
> Ni 2.517505 1.453482 0.000000 1 1 1<br>
> Ni 1.691843 0.000000 4.802724 1 1 1<br>
> Ni 0.845922 -1.465179 -4.802724 0 0 0<br>
> Ni 0.000000 2.906965 0.000000 1 1 1<br>
> Co 0.000000 0.000000 0.000000 1 1 1<br>
> Ni -0.845922 -1.465179 4.802724 1 1 1<br>
> Ni -0.845922 1.465179 4.802724 1 1 1<br>
> Ni -1.691843 0.000000 -4.802724 0 0 0<br>
> O 1.755223 0.000000 -5.980511 0 0 0<br>
> O 0.820882 -1.421809 -1.166320 0 0 0<br>
> O 0.086732 2.906965 3.715693 1 1 1<br>
> O -0.877611 1.520067 -5.980511 0 0 0<br>
> O 0.820882 1.421809 -1.166320 0 0 0<br>
> O 0.000000 0.000000 3.926037 1 1 1<br>
> O -0.877611 -1.520067 -5.980511 0 0 0<br>
> O -1.678337 2.906965 -0.877278 0 0 0<br>
> O -1.641764 0.000000 -1.166320 0 0 0<br>
> O 2.474140 1.528594 3.715693 1 1 1<br>
> O 2.474140 -1.528594 3.715693 1 1 1<br>
> O 1.678337 -2.906965 -5.671852 0 0 0<br>
> O 2.560871 -1.378371 -3.715693 0 0 0<br>
> O 1.678337 -2.906965 0.877278 1 1 1<br>
> O 0.877611 1.520067 5.980511 0 0 0<br>
> O 0.000000 0.000000 -3.926037 0 0 0<br>
> O 1.641764 0.000000 1.166320 1 1 1<br>
> O 0.877611 -1.520067 5.980511 0 0 0<br>
> O -0.086732 2.906965 -3.715693 0 0 0<br>
> O -0.820882 1.421809 1.166320 1 1 1<br>
> O -0.820882 -1.421809 1.166320 1 1 1<br>
> O -1.678337 2.906965 5.671852 0 0 0<br>
> O -1.755223 0.000000 5.980511 0 0 0<br>
> O 2.560871 1.378371 -3.715693 0 0 0<br>
> Li 2.517505 -1.453482 7.240013 0 0 0<br>
> Li 1.678337 -2.906965 -2.350686 0 0 0<br>
> Li 0.000000 0.000000 7.240013 0 0 0<br>
> Li 1.671002 0.000000 -2.405763 0 0 0<br>
> Li 0.835501 -1.447130 2.405763 1 1 1<br>
> Li 0.000000 2.906965 7.240013 0 0 0<br>
> Li -0.835501 1.447130 -2.405763 0 0 0<br>
> Li -0.835501 -1.447130 -2.405763 0 0 0<br>
> Li -1.678337 2.906965 2.350686 1 1 1<br>
> Li -1.671002 0.000000 2.405763 1 1 1<br>
> Li 2.517505 1.453482 7.240013 0 0 0<br>
> LAST_IMAGE<br>
> ATOMIC_POSITIONS {angstrom}<br>
> Ni -1.678337 2.906965 -4.880813 0 0 0<br>
> Ni 2.517505 -1.453482 0.000000 1 1 1<br>
> Co 1.678337 -2.906965 4.880813 1 1 1<br>
> Ni 0.845922 1.465179 -4.802724 0 0 0<br>
> Ni 2.517505 1.453482 0.000000 1 1 1<br>
> Ni 1.691843 0.000000 4.802724 1 1 1<br>
> Ni 0.845922 -1.465179 -4.802724 0 0 0<br>
> Ni 0.000000 2.906965 0.000000 1 1 1<br>
> Co 0.000000 0.000000 0.000000 1 1 1<br>
> Ni -0.845922 -1.465179 4.802724 1 1 1<br>
> Ni -0.845922 1.465179 4.802724 1 1 1<br>
> Ni -1.691843 0.000000 -4.802724 0 0 0<br>
> O 1.755223 0.000000 -5.980511 0 0 0<br>
> O 0.820882 -1.421809 -1.166320 0 0 0<br>
> O 0.086732 2.906965 3.715693 1 1 1<br>
> O -0.877611 1.520067 -5.980511 0 0 0<br>
> O 0.820882 1.421809 -1.166320 0 0 0<br>
> O 0.000000 0.000000 3.926037 1 1 1<br>
> O -0.877611 -1.520067 -5.980511 0 0 0<br>
> O -1.678337 2.906965 -0.877278 0 0 0<br>
> O -1.641764 0.000000 -1.166320 0 0 0<br>
> O 2.474140 1.528594 3.715693 1 1 1<br>
> O 2.474140 -1.528594 3.715693 1 1 1<br>
> O 1.678337 -2.906965 -5.671852 0 0 0<br>
> O 2.560871 -1.378371 -3.715693 0 0 0<br>
> O 1.678337 -2.906965 0.877278 1 1 1<br>
> O 0.877611 1.520067 5.980511 0 0 0<br>
> O 0.000000 0.000000 -3.926037 0 0 0<br>
> O 1.641764 0.000000 1.166320 1 1 1<br>
> O 0.877611 -1.520067 5.980511 0 0 0<br>
> O -0.086732 2.906965 -3.715693 0 0 0<br>
> O -0.820882 1.421809 1.166320 1 1 1<br>
> O -0.820882 -1.421809 1.166320 1 1 1<br>
> O -1.678337 2.906965 5.671852 0 0 0<br>
> O -1.755223 0.000000 5.980511 0 0 0<br>
> O 2.560871 1.378371 -3.715693 0 0 0<br>
> Li 2.517505 -1.453482 7.240013 0 0 0<br>
> Li 1.678337 -2.906965 -2.350686 0 0 0<br>
> Li 0.000000 0.000000 7.240013 0 0 0<br>
> Li 1.671002 0.000000 -2.405763 0 0 0<br>
> Li 0.835501 -1.447130 2.405763 1 1 1<br>
> Li 0.000000 2.906965 7.240013 0 0 0<br>
> Li -0.835501 1.447130 -2.405763 0 0 0<br>
> Li -0.835501 -1.447130 -2.405763 0 0 0<br>
> Li -1.678337 2.906965 2.350686 1 1 1<br>
> Li 0.835501 1.447130 2.405763 1 1 1<br>
> Li 2.517505 1.453482 7.240013 0 0 0<br>
> END_POSITIONS<br>
> K_POINTS { gamma }<br>
> CELL_PARAMETERS {angstrom}<br>
> 5.813929 0.000000 0.000000<br>
> 0.000000 5.813929 0.000000<br>
> 0.000000 0.000000 14.48002<br>
> END_ENGINE_INPUT<br>
> END<br>
><br>
> The calculation stops with the following message:<br>
><br>
> WARNING : scf convergence NOT achieved on image 11<br>
> cleaning-up extrapolation files<br>
> NEB : 5m11.32s CPU 5m16.54s WALL<br>
> This run was terminated on: 17:33: 4 20Sep2021<br>
><br>
> but in image 11 output I've:<br>
> iteration #116 ecut= 50.00 Ry beta= 0.10<br>
> Davidson diagonalization with overlap<br>
> ethr = 1.92E-10, avg # of iterations = 1.0<br>
><br>
> total cpu time spent up to now is 301.9 secs<br>
><br>
> total energy = -2097.24718498 Ry<br>
> estimated scf accuracy < 0.00000057 Ry<br>
><br>
> total magnetization = 9.00 Bohr mag/cell<br>
> absolute magnetization = 16.79 Bohr mag/cell<br>
><br>
> iteration #117 ecut= 50.00 Ry beta= 0.10<br>
> Davidson diagonalization with overlap<br>
><br>
> Program stopped by user request<br>
> Calculation stopped in k-point loop, point # 1<br>
> Calculation stopped in scf loop at iteration # 116<br>
><br>
> What does " Program stopped by user request" it mean?<br>
> Is there a way to fix this behaviour?<br>
><br>
> Thanks a lot and best regards,<br>
> Mauro Sgroi.<br>
> _______________________________________________<br>
> Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
> users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
> <a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a><br>
_______________________________________________<br>
Quantum ESPRESSO is supported by MaX (<a href="http://www.max-centre.eu" rel="noreferrer" target="_blank">www.max-centre.eu</a>)<br>
users mailing list <a href="mailto:users@lists.quantum-espresso.org" target="_blank">users@lists.quantum-espresso.org</a><br>
<a href="https://lists.quantum-espresso.org/mailman/listinfo/users" rel="noreferrer" target="_blank">https://lists.quantum-espresso.org/mailman/listinfo/users</a></blockquote></div>