<meta http-equiv="Content-Type" content="text/html; charset=GB18030"><div><font size="2" face="Times New Roman">Dear QE developer,</font></div><div><font size="2" face="Times New Roman"><br></font></div><div><font size="2" face="Times New Roman">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?</font></div><div><font size="2" face="Times New Roman">I am using the latest oneAPI environment for the FORTRAN compiler and parallel environment . <br></font></div><div><font size="2" face="Times New Roman"><br></font></div><div><font size="2" face="Times New Roman">> tail -f ufu.neb.out</font></div><div><font size="2" face="Times New Roman">... ...<br></font></div><div><font size="2" face="Times New Roman"> string_method = neb </font></div><font size="2" face="Times New Roman"> restart_mode = restart <br> opt_scheme = broyden <br> num_of_images = 9 <br> nstep_path = 198 <br> CI_scheme = auto <br> first_last_opt = T <br> use_freezing = F <br> ds = 1.0000 a.u. <br> k_max = 0.7000 a.u. <br> k_min = 0.1000 a.u. <br> suggested k_max = 0.6169 a.u. <br> suggested k_min = 0.0881 a.u. <br> path_thr = 0.0500 eV / A <br> <br></font><div><font size="2" face="Times New Roman"> ------------------------------ iteration 1 ------------------------------ <br></font></div><div><font size="2" face="Times New Roman"> tcpu = 0.6 self-consistency for image 1<br></font></div><div><br></div><div><br></div><div><font size="2"><span style="font-family: Times New Roman;"><span style="color: rgb(153, 51, 102);">ufu.neb.inp:</span></span></font></div><div><span style="color: rgb(153, 51, 102);"><font size="2"><span style="font-family: Times New Roman;"></span>BEGIN
<br>BEGIN_PATH_INPUT <br>&PATH <br> restart_mode = 'from_scratch', <br> string_method = 'neb', <br> nstep_path = 198, <br> ds = 1.D0, <br> opt_scheme = 'broyden', <br> first_last_opt = .TRUE., <br> num_of_images = 9, <br> k_max = 0.7D0, <br> k_min = 0.1D0, <br> CI_scheme = 'auto', <br>/ <br>END_PATH_INPUT <br>BEGIN_ENGINE_INPUT <br>&CONTROL <br> prefix = 'ufu', <br> outdir = './', <br> pseudo_dir = '/home/jibiaoli/pseudo/PAW' , <br>/ <br>&SYSTEM <br> ibrav = 6, <br> celldm(1) = 19.312063827, <br> celldm(3) = 2.4, <br> nat = 48, <br> ntyp = 3, <br> ecutwfc = 45 , <br> ecutrho = 491 , <br> input_dft = 'sla+pw+ggx+vdw1' , <br> occupations = 'smearing' , <br> degauss = 0.02D0 , <br> smearing = 'methfessel-paxton' , <br>/ <br>&ELECTRONS <br> electron_maxstep = 299, <br> mixing_beta = 0.2D0 , <br> diagonalization = 'david' , <br>/ <br>ATOMIC_SPECIES <br> O 15.99900 O.pbe-n-kjpaw_psl.1.0.0.UPF <br> H 1.00790 H.pbe-kjpaw_psl.1.0.0.UPF <br> Li 6.94100 Li.pbe-sl-kjpaw_psl.1.0.0.UPF <br>BEGIN_POSITIONS <br>FIRST_IMAGE <br>ATOMIC_POSITIONS angstrom <br>H 1.7032500000 2.6019899930 8.7397927326 <br>O 1.7032500000 3.4065000000 8.1600637482 <br>H 1.7032500000 4.2110100070 8.7397927326 <br>Li 0.0000945099 -0.0671745047 6.8706341140 <br>Li 0.1189610012 3.4065000000 6.9025883303 <br>Li 0.0000945099 6.8801745047 6.8706341140 <br>Li 3.4064054901 -0.0671745047 6.8706341140 <br>Li 3.2875389988 3.4065000000 6.9025883303 <br>Li 3.4064054901 6.8801745047 6.8706341140 <br>Li 6.8130000000 -0.0092361609 6.8724083106 <br>Li 6.8130000000 3.4065000000 6.9029237449 <br>Li 6.8130000000 6.8222361609 6.8724083106 <br>Li 1.7032500000 1.6321265359 5.0173582231 <br>Li 1.7032500000 5.1808734641 5.0173582231 <br>Li 1.7032500000 8.5162500000 5.0640857671 <br>Li 5.0786783791 1.7203557491 5.1167513492 <br>Li 5.0786783791 5.0926442509 5.1167513492 <br>Li 5.1162073197 8.5162500000 5.0650139710 <br>Li 8.5473216209 1.7203557491 5.1167513492 <br>Li 8.5473216209 5.0926442509 5.1167513492 <br>Li 8.5097926803 8.5162500000 5.0650139710 <br>Li 0.0000000000 0.0000000000 3.4065000000 0 0 0 <br>Li 0.0000000000 3.4065000000 3.4065000000 0 0 0 <br>Li 0.0000000000 6.8130000000 3.4065000000 0 0 0 <br>Li 3.4065000000 0.0000000000 3.4065000000 0 0 0 <br>Li 3.4065000000 3.4065000000 3.4065000000 0 0 0 <br>Li 3.4065000000 6.8130000000 3.4065000000 0 0 0 <br>Li 6.8130000000 0.0000000000 3.4065000000 0 0 0 <br>Li 6.8130000000 3.4065000000 3.4065000000 0 0 0 <br>Li 6.8130000000 6.8130000000 3.4065000000 0 0 0 <br>Li 1.7032500000 1.7032500000 1.7032500000 0 0 0 <br>Li 1.7032500000 5.1097500000 1.7032500000 0 0 0 <br>Li 1.7032500000 8.5162500000 1.7032500000 0 0 0 <br>Li 5.1097500000 1.7032500000 1.7032500000 0 0 0 <br>Li 5.1097500000 5.1097500000 1.7032500000 0 0 0 <br>Li 5.1097500000 8.5162500000 1.7032500000 0 0 0 <br>Li 8.5162500000 1.7032500000 1.7032500000 0 0 0 <br>Li 8.5162500000 5.1097500000 1.7032500000 0 0 0 <br>Li 8.5162500000 8.5162500000 1.7032500000 0 0 0 <br>Li 0.0000000000 0.0000000000 0.0000000000 0 0 0 <br>Li 0.0000000000 3.4065000000 0.0000000000 0 0 0 <br>Li 0.0000000000 6.8130000000 0.0000000000 0 0 0 <br>Li 3.4065000000 0.0000000000 0.0000000000 0 0 0 <br>Li 3.4065000000 3.4065000000 0.0000000000 0 0 0 <br>Li 3.4065000000 6.8130000000 0.0000000000 0 0 0 <br>Li 6.8130000000 0.0000000000 0.0000000000 0 0 0 <br>Li 6.8130000000 3.4065000000 0.0000000000 0 0 0 <br>Li 6.8130000000 6.8130000000 0.0000000000 0 0 0 <br>INTERMEDIATE_IMAGE <br>ATOMIC_POSITIONS angstrom <br>H 4.1880286210 4.2303611703 9.1648473150 <br>O 3.4059936087 3.7135636395 8.8787627733 <br>H 2.6243240118 4.2314069085 9.1636936586 <br>Li 0.0015350623 0.0042154632 6.8580126560 <br>Li -0.0798460756 3.4008324529 6.8242103879 <br>Li 0.0020913327 6.8089091857 6.8876707504 <br>Li 3.4065308337 -0.0630190645 6.8500462444 <br>Li 3.4066274524 3.3070893499 7.0061364927 <br>Li 3.4065037515 6.8846349854 6.8416610168 <br>Li 6.8114362533 0.0042482546 6.8580497403 <br>Li 6.8930292978 3.4007964966 6.8241014552 <br>Li 6.8109262564 6.8088847720 6.8877383018 <br>Li 1.7029437256 1.6988797250 5.0687235469 <br>Li 1.7063000500 5.0983186318 5.1038437734 <br>Li 1.6911399936 8.5090607992 5.0791124289 <br>Li 5.1101414293 1.6988428867 5.0686918751 <br>Li 5.1067369440 5.0983439681 5.1037686027 <br>Li 5.1218619226 8.5090656953 5.0790587690 <br>Li 8.5163339760 1.6872654558 5.0552704570 <br>Li 8.5163314435 5.1307764554 5.0744493612 <br>Li 8.5162568364 8.5108246112 5.0819676798 <br>Li 0.0000000000 0.0000000000 3.4065000000 0 0 0 <br>Li 0.0000000000 3.4065000000 3.4065000000 0 0 0 <br>Li 0.0000000000 6.8130000000 3.4065000000 0 0 0 <br>Li 3.4065000000 0.0000000000 3.4065000000 0 0 0 <br>Li 3.4065000000 3.4065000000 3.4065000000 0 0 0 <br>Li 3.4065000000 6.8130000000 3.4065000000 0 0 0 <br>Li 6.8130000000 0.0000000000 3.4065000000 0 0 0 <br>Li 6.8130000000 3.4065000000 3.4065000000 0 0 0 <br>Li 6.8130000000 6.8130000000 3.4065000000 0 0 0 <br>Li 1.7032500000 1.7032500000 1.7032500000 0 0 0 <br>Li 1.7032500000 5.1097500000 1.7032500000 0 0 0 <br>Li 1.7032500000 8.5162500000 1.7032500000 0 0 0 <br>Li 5.1097500000 1.7032500000 1.7032500000 0 0 0 <br>Li 5.1097500000 5.1097500000 1.7032500000 0 0 0 <br>Li 5.1097500000 8.5162500000 1.7032500000 0 0 0 <br>Li 8.5162500000 1.7032500000 1.7032500000 0 0 0 <br>Li 8.5162500000 5.1097500000 1.7032500000 0 0 0 <br>Li 8.5162500000 8.5162500000 1.7032500000 0 0 0 <br>Li 0.0000000000 0.0000000000 0.0000000000 0 0 0 <br>Li 0.0000000000 3.4065000000 0.0000000000 0 0 0 <br>Li 0.0000000000 6.8130000000 0.0000000000 0 0 0 <br>Li 3.4065000000 0.0000000000 0.0000000000 0 0 0 <br>Li 3.4065000000 3.4065000000 0.0000000000 0 0 0 <br>Li 3.4065000000 6.8130000000 0.0000000000 0 0 0 <br>Li 6.8130000000 0.0000000000 0.0000000000 0 0 0 <br>Li 6.8130000000 3.4065000000 0.0000000000 0 0 0 <br>Li 6.8130000000 6.8130000000 0.0000000000 0 0 0 <br>LAST_IMAGE <br>ATOMIC_POSITIONS angstrom <br>H 5.1097500000 4.2107968180 8.7400241937 <br>O 5.1097500000 3.4065000000 8.1600376966 <br>H 5.1097500000 2.6022031820 8.7400241937 <br>Li 0.0000000000 -0.0092349236 6.8725299952 <br>Li 0.0000000000 3.4065000000 6.9028611154 <br>Li 0.0000000000 6.8222349236 6.8725299952 <br>Li 3.4065972434 -0.0671808805 6.8707740388 <br>Li 3.5253810253 3.4065000000 6.9027103228 <br>Li 3.4065972434 6.8801808805 6.8707740388 <br>Li 6.8129027566 -0.0671808805 6.8707740388 <br>Li 6.6941189747 3.4065000000 6.9027103228 <br>Li 6.8129027566 6.8801808805 6.8707740388 <br>Li 1.7343390531 1.7204130087 5.1167734558 <br>Li 1.7343390531 5.0925869913 5.1167734558 <br>Li 1.6967519133 8.5162500000 5.0649404073 <br>Li 5.1097500000 1.6320458311 5.0174213869 <br>Li 5.1097500000 5.1809541689 5.0174213869 <br>Li 5.1097500000 8.5162500000 5.0642051386 <br>Li 8.4851609469 1.7204130087 5.1167734558 <br>Li 8.4851609469 5.0925869913 5.1167734558 <br>Li 8.5227480867 8.5162500000 5.0649404073 <br>Li 0.0000000000 0.0000000000 3.4065000000 0 0 0 <br>Li 0.0000000000 3.4065000000 3.4065000000 0 0 0 <br>Li 0.0000000000 6.8130000000 3.4065000000 0 0 0 <br>Li 3.4065000000 0.0000000000 3.4065000000 0 0 0 <br>Li 3.4065000000 3.4065000000 3.4065000000 0 0 0 <br>Li 3.4065000000 6.8130000000 3.4065000000 0 0 0 <br>Li 6.8130000000 0.0000000000 3.4065000000 0 0 0 <br>Li 6.8130000000 3.4065000000 3.4065000000 0 0 0 <br>Li 6.8130000000 6.8130000000 3.4065000000 0 0 0 <br>Li 1.7032500000 1.7032500000 1.7032500000 0 0 0 <br>Li 1.7032500000 5.1097500000 1.7032500000 0 0 0 <br>Li 1.7032500000 8.5162500000 1.7032500000 0 0 0 <br>Li 5.1097500000 1.7032500000 1.7032500000 0 0 0 <br>Li 5.1097500000 5.1097500000 1.7032500000 0 0 0 <br>Li 5.1097500000 8.5162500000 1.7032500000 0 0 0 <br>Li 8.5162500000 1.7032500000 1.7032500000 0 0 0 <br>Li 8.5162500000 5.1097500000 1.7032500000 0 0 0 <br>Li 8.5162500000 8.5162500000 1.7032500000 0 0 0 <br>Li 0.0000000000 0.0000000000 0.0000000000 0 0 0 <br>Li 0.0000000000 3.4065000000 0.0000000000 0 0 0 <br>Li 0.0000000000 6.8130000000 0.0000000000 0 0 0 <br>Li 3.4065000000 0.0000000000 0.0000000000 0 0 0 <br>Li 3.4065000000 3.4065000000 0.0000000000 0 0 0 <br>Li 3.4065000000 6.8130000000 0.0000000000 0 0 0 <br>Li 6.8130000000 0.0000000000 0.0000000000 0 0 0 <br>Li 6.8130000000 3.4065000000 0.0000000000 0 0 0 <br>Li 6.8130000000 6.8130000000 0.0000000000 0 0 0 <br>END_POSITIONS <br>K_POINTS automatic <br> 4 4 1 0 0 0 <br>END_ENGINE_INPUT <br>END</font></span><span style="color: rgb(153, 51, 102);"><font size="2"><br></font></span></div><font size="2" face="Times New Roman"><br></font><div><hr style="margin: 0 0 10px 0;border: 0;border-bottom:1px solid #E4E5E6;height:0;line-height:0;font-size:0;padding: 20px 0 0 0;width: 50px;" align="left"><div style="font-size:14px;font-family:Verdana;color:#000;"><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Dr. Jibiao Li, </b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Department of Material Science and Engineering</b></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Yangtze Normal University</b></font></i></div><div><i><font face="Times New Roman"><font size="2"><font color="#0000ff"><b><span style="text-align: left; text-transform: none; line-height: 21px; text-indent: 0px; letter-spacing: normal; font-variant: normal; text-decoration: none; word-spacing: 0px; display: inline !important; white-space: normal; orphans: 2; float: none; -webkit-text-stroke-width: 0px; background-color: transparent;">Juxian Dadao 16#,</span> Fuling, Chongqing, China</b></font></font></font></i></div><div><i><font size="2" face="Times New Roman" color="#0000ff"><b>Email: jibiaoli@yznu.edu.cn, jibiaoli@foxmail.com, jibiao.li@hotmail.com</b></font></i></div>
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