It works for me Paolo
On Sat, Aug 28, 2021 at 8:45 AM Jibiao Li <[email protected]> wrote: > Dear QE developer, > > Here I am reporting a bug in neb. It exits in QE6.8 and the developer > version rather than the old versions. The problem is the output file > stopped at the first iteration and did not get updated, though the > calculations were still running. Moreover, the processes can not be killed > by the command "kill" +PID. What's the way out? > (I am using the latest oneAPI environment for the FORTRAN compiler and > parallel environment . ) > > ... ... > string_method = neb > restart_mode = from_scratch > opt_scheme = broyden > num_of_images = 9 > nstep_path = 198 > CI_scheme = auto > first_last_opt = T > use_freezing = F > ds = 1.0000 a.u. > k_max = 0.7000 a.u. > k_min = 0.1000 a.u. > suggested k_max = 0.6169 a.u. > suggested k_min = 0.0881 a.u. > path_thr = 0.0500 eV / A > > ------------------------------ iteration 1 > ------------------------------ > tcpu = 0.6 self-consistency for image 1 > > > ufu.neb.inp: > BEGIN > BEGIN_PATH_INPUT > &PATH > restart_mode = 'from_scratch', > string_method = 'neb', > nstep_path = 198, > ds = 1.D0, > opt_scheme = 'broyden', > first_last_opt = .TRUE., > num_of_images = 9, > k_max = 0.7D0, > k_min = 0.1D0, > CI_scheme = 'auto', > / > END_PATH_INPUT > BEGIN_ENGINE_INPUT > &CONTROL > prefix = 'ufu', > outdir = './', > pseudo_dir = '/home/jibiaoli/pseudo/PAW' , > / > &SYSTEM > ibrav = 6, > celldm(1) = 19.312063827, > celldm(3) = 2.4, > nat = 48, > ntyp = 3, > ecutwfc = 45 , > ecutrho = 491 , > input_dft = 'sla+pw+ggx+vdw1' , > occupations = 'smearing' , > degauss = 0.02D0 , > smearing = 'methfessel-paxton' , > / > &ELECTRONS > electron_maxstep = 299, > mixing_beta = 0.2D0 , > diagonalization = 'david' , > / > ATOMIC_SPECIES > O 15.99900 O.pbe-n-kjpaw_psl.1.0.0.UPF > H 1.00790 H.pbe-kjpaw_psl.1.0.0.UPF > Li 6.94100 Li.pbe-sl-kjpaw_psl.1.0.0.UPF > BEGIN_POSITIONS > FIRST_IMAGE > ATOMIC_POSITIONS angstrom > H 1.7032500000 2.6019899930 8.7397927326 > O 1.7032500000 3.4065000000 8.1600637482 > H 1.7032500000 4.2110100070 8.7397927326 > Li 0.0000945099 -0.0671745047 6.8706341140 > Li 0.1189610012 3.4065000000 6.9025883303 > Li 0.0000945099 6.8801745047 6.8706341140 > Li 3.4064054901 -0.0671745047 6.8706341140 > Li 3.2875389988 3.4065000000 6.9025883303 > Li 3.4064054901 6.8801745047 6.8706341140 > Li 6.8130000000 -0.0092361609 6.8724083106 > Li 6.8130000000 3.4065000000 6.9029237449 > Li 6.8130000000 6.8222361609 6.8724083106 > Li 1.7032500000 1.6321265359 5.0173582231 > Li 1.7032500000 5.1808734641 5.0173582231 > Li 1.7032500000 8.5162500000 5.0640857671 > Li 5.0786783791 1.7203557491 5.1167513492 > Li 5.0786783791 5.0926442509 5.1167513492 > Li 5.1162073197 8.5162500000 5.0650139710 > Li 8.5473216209 1.7203557491 5.1167513492 > Li 8.5473216209 5.0926442509 5.1167513492 > Li 8.5097926803 8.5162500000 5.0650139710 > Li 0.0000000000 0.0000000000 3.4065000000 0 > 0 0 > Li 0.0000000000 3.4065000000 3.4065000000 0 > 0 0 > Li 0.0000000000 6.8130000000 3.4065000000 0 > 0 0 > Li 3.4065000000 0.0000000000 3.4065000000 0 > 0 0 > Li 3.4065000000 3.4065000000 3.4065000000 0 > 0 0 > Li 3.4065000000 6.8130000000 3.4065000000 0 > 0 0 > Li 6.8130000000 0.0000000000 3.4065000000 0 > 0 0 > Li 6.8130000000 3.4065000000 3.4065000000 0 > 0 0 > Li 6.8130000000 6.8130000000 3.4065000000 0 > 0 0 > Li 1.7032500000 1.7032500000 1.7032500000 0 > 0 0 > Li 1.7032500000 5.1097500000 1.7032500000 0 > 0 0 > Li 1.7032500000 8.5162500000 1.7032500000 0 > 0 0 > Li 5.1097500000 1.7032500000 1.7032500000 0 > 0 0 > Li 5.1097500000 5.1097500000 1.7032500000 0 > 0 0 > Li 5.1097500000 8.5162500000 1.7032500000 0 > 0 0 > Li 8.5162500000 1.7032500000 1.7032500000 0 > 0 0 > Li 8.5162500000 5.1097500000 1.7032500000 0 > 0 0 > Li 8.5162500000 8.5162500000 1.7032500000 0 > 0 0 > Li 0.0000000000 0.0000000000 0.0000000000 0 > 0 0 > Li 0.0000000000 3.4065000000 0.0000000000 0 > 0 0 > Li 0.0000000000 6.8130000000 0.0000000000 0 > 0 0 > Li 3.4065000000 0.0000000000 0.0000000000 0 > 0 0 > Li 3.4065000000 3.4065000000 0.0000000000 0 > 0 0 > Li 3.4065000000 6.8130000000 0.0000000000 0 > 0 0 > Li 6.8130000000 0.0000000000 0.0000000000 0 > 0 0 > Li 6.8130000000 3.4065000000 0.0000000000 0 > 0 0 > Li 6.8130000000 6.8130000000 0.0000000000 0 > 0 0 > INTERMEDIATE_IMAGE > ATOMIC_POSITIONS angstrom > H 4.1880286210 4.2303611703 9.1648473150 > O 3.4059936087 3.7135636395 8.8787627733 > H 2.6243240118 4.2314069085 9.1636936586 > Li 0.0015350623 0.0042154632 6.8580126560 > Li -0.0798460756 3.4008324529 6.8242103879 > Li 0.0020913327 6.8089091857 6.8876707504 > Li 3.4065308337 -0.0630190645 6.8500462444 > Li 3.4066274524 3.3070893499 7.0061364927 > Li 3.4065037515 6.8846349854 6.8416610168 > Li 6.8114362533 0.0042482546 6.8580497403 > Li 6.8930292978 3.4007964966 6.8241014552 > Li 6.8109262564 6.8088847720 6.8877383018 > Li 1.7029437256 1.6988797250 5.0687235469 > Li 1.7063000500 5.0983186318 5.1038437734 > Li 1.6911399936 8.5090607992 5.0791124289 > Li 5.1101414293 1.6988428867 5.0686918751 > Li 5.1067369440 5.0983439681 5.1037686027 > Li 5.1218619226 8.5090656953 5.0790587690 > Li 8.5163339760 1.6872654558 5.0552704570 > Li 8.5163314435 5.1307764554 5.0744493612 > Li 8.5162568364 8.5108246112 5.0819676798 > Li 0.0000000000 0.0000000000 3.4065000000 0 > 0 0 > Li 0.0000000000 3.4065000000 3.4065000000 0 > 0 0 > Li 0.0000000000 6.8130000000 3.4065000000 0 > 0 0 > Li 3.4065000000 0.0000000000 3.4065000000 0 > 0 0 > Li 3.4065000000 3.4065000000 3.4065000000 0 > 0 0 > Li 3.4065000000 6.8130000000 3.4065000000 0 > 0 0 > Li 6.8130000000 0.0000000000 3.4065000000 0 > 0 0 > Li 6.8130000000 3.4065000000 3.4065000000 0 > 0 0 > Li 6.8130000000 6.8130000000 3.4065000000 0 > 0 0 > Li 1.7032500000 1.7032500000 1.7032500000 0 > 0 0 > Li 1.7032500000 5.1097500000 1.7032500000 0 > 0 0 > Li 1.7032500000 8.5162500000 1.7032500000 0 > 0 0 > Li 5.1097500000 1.7032500000 1.7032500000 0 > 0 0 > Li 5.1097500000 5.1097500000 1.7032500000 0 > 0 0 > Li 5.1097500000 8.5162500000 1.7032500000 0 > 0 0 > Li 8.5162500000 1.7032500000 1.7032500000 0 > 0 0 > Li 8.5162500000 5.1097500000 1.7032500000 0 > 0 0 > Li 8.5162500000 8.5162500000 1.7032500000 0 > 0 0 > Li 0.0000000000 0.0000000000 0.0000000000 0 > 0 0 > Li 0.0000000000 3.4065000000 0.0000000000 0 > 0 0 > Li 0.0000000000 6.8130000000 0.0000000000 0 > 0 0 > Li 3.4065000000 0.0000000000 0.0000000000 0 > 0 0 > Li 3.4065000000 3.4065000000 0.0000000000 0 > 0 0 > Li 3.4065000000 6.8130000000 0.0000000000 0 > 0 0 > Li 6.8130000000 0.0000000000 0.0000000000 0 > 0 0 > Li 6.8130000000 3.4065000000 0.0000000000 0 > 0 0 > Li 6.8130000000 6.8130000000 0.0000000000 0 > 0 0 > LAST_IMAGE > ATOMIC_POSITIONS angstrom > H 5.1097500000 4.2107968180 8.7400241937 > O 5.1097500000 3.4065000000 8.1600376966 > H 5.1097500000 2.6022031820 8.7400241937 > Li 0.0000000000 -0.0092349236 6.8725299952 > Li 0.0000000000 3.4065000000 6.9028611154 > Li 0.0000000000 6.8222349236 6.8725299952 > Li 3.4065972434 -0.0671808805 6.8707740388 > Li 3.5253810253 3.4065000000 6.9027103228 > Li 3.4065972434 6.8801808805 6.8707740388 > Li 6.8129027566 -0.0671808805 6.8707740388 > Li 6.6941189747 3.4065000000 6.9027103228 > Li 6.8129027566 6.8801808805 6.8707740388 > Li 1.7343390531 1.7204130087 5.1167734558 > Li 1.7343390531 5.0925869913 5.1167734558 > Li 1.6967519133 8.5162500000 5.0649404073 > Li 5.1097500000 1.6320458311 5.0174213869 > Li 5.1097500000 5.1809541689 5.0174213869 > Li 5.1097500000 8.5162500000 5.0642051386 > Li 8.4851609469 1.7204130087 5.1167734558 > Li 8.4851609469 5.0925869913 5.1167734558 > Li 8.5227480867 8.5162500000 5.0649404073 > Li 0.0000000000 0.0000000000 3.4065000000 0 > 0 0 > Li 0.0000000000 3.4065000000 3.4065000000 0 > 0 0 > Li 0.0000000000 6.8130000000 3.4065000000 0 > 0 0 > Li 3.4065000000 0.0000000000 3.4065000000 0 > 0 0 > Li 3.4065000000 3.4065000000 3.4065000000 0 > 0 0 > Li 3.4065000000 6.8130000000 3.4065000000 0 > 0 0 > Li 6.8130000000 0.0000000000 3.4065000000 0 > 0 0 > Li 6.8130000000 3.4065000000 3.4065000000 0 > 0 0 > Li 6.8130000000 6.8130000000 3.4065000000 0 > 0 0 > Li 1.7032500000 1.7032500000 1.7032500000 0 > 0 0 > Li 1.7032500000 5.1097500000 1.7032500000 0 > 0 0 > Li 1.7032500000 8.5162500000 1.7032500000 0 > 0 0 > Li 5.1097500000 1.7032500000 1.7032500000 0 > 0 0 > Li 5.1097500000 5.1097500000 1.7032500000 0 > 0 0 > Li 5.1097500000 8.5162500000 1.7032500000 0 > 0 0 > Li 8.5162500000 1.7032500000 1.7032500000 0 > 0 0 > Li 8.5162500000 5.1097500000 1.7032500000 0 > 0 0 > Li 8.5162500000 8.5162500000 1.7032500000 0 > 0 0 > Li 0.0000000000 0.0000000000 0.0000000000 0 > 0 0 > Li 0.0000000000 3.4065000000 0.0000000000 0 > 0 0 > Li 0.0000000000 6.8130000000 0.0000000000 0 > 0 0 > Li 3.4065000000 0.0000000000 0.0000000000 0 > 0 0 > Li 3.4065000000 3.4065000000 0.0000000000 0 > 0 0 > Li 3.4065000000 6.8130000000 0.0000000000 0 > 0 0 > Li 6.8130000000 0.0000000000 0.0000000000 0 > 0 0 > Li 6.8130000000 3.4065000000 0.0000000000 0 > 0 0 > Li 6.8130000000 6.8130000000 0.0000000000 0 > 0 0 > END_POSITIONS > K_POINTS automatic > 4 4 1 0 0 0 > END_ENGINE_INPUT > END > > ------------------------------ > *Dr. Jibiao Li, * > *Department of Material Science and Engineering* > *Yangtze Normal University* > *Juxian Dadao 16#, Fuling, Chongqing, China* > *Email: [email protected] <[email protected]>, [email protected] > <[email protected]>, [email protected] <[email protected]>* > _______________________________________________ > Quantum ESPRESSO is supported by MaX (www.max-centre.eu) > users mailing list [email protected] > 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
neb.out
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_______________________________________________ Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
