<DIV>Dear pwscf users,<BR> Recently, I encounter a problem about neb, I intend to calculate the neb about adsorption, unfortunately, power cut, so I want to restart the calculation following interrupted task by using 'restart', but when I restart the calculation, error information is displayed. <BR> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR> from cdiaghg : error # 238<BR> info =/= 0<BR> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR> stopping ...<BR>p0_3953: p4_error: : 0</DIV>
<DIV>Input and output is displayed as follows, I hope I could obtain your help, I will be grateful. <BR>Best regards<BR>Lihui Ou<BR> <BR>&CONTROL<BR> calculation = 'neb' ,<BR> restart_mode = 'restart' ,<BR> outdir = '/home/olh/tmp/' ,<BR> pseudo_dir = '/home/olh/pseudo/' ,<BR> prefix = 'O2-pt111-neb' ,<BR> /<BR> &SYSTEM<BR> ibrav = 4,<BR> celldm(1) = 10.486,<BR> celldm(3) = 2.979,<BR> nat = 14,<BR> ntyp = 2,<BR> ecutwfc = 30 ,<BR> ecutrho = 300 ,<BR> occupations = 'smearing' ,<BR> degauss = 0.02 ,<BR> smearing = 'methfessel-paxton' ,<BR> nspin = 2 ,<BR> starting_magnetization(1) = 0.2,<BR> starting_magnetization(2) = 0.5,<BR> /<BR> &ELECTRONS<BR> conv_thr = 1.D-6 ,<BR> mixing_beta = 0.4D0 ,<BR> diagonalization = 'david' ,<BR> /<BR> &IONS<BR> pot_extrapolation = 'second_order' ,<BR> wfc_extrapolation = 'second_order' ,<BR> num_of_images = 7 ,<BR> first_last_opt = .TRUE. ,<BR> opt_scheme = 'broyden' ,<BR> ds = 2.D0 ,<BR> path_thr = 0.1D0 ,<BR> CI_scheme = 'no-CI' ,<BR> k_max = 0.3D0 ,<BR> k_min = 0.2D0 ,<BR> /<BR>ATOMIC_SPECIES<BR> Pt 195.08000 Pt.pbe-nd-rrkjus.linux.UPF <BR> O 15.99900 O.pbe-rrkjus.UPF <BR>ATOMIC_POSITIONS angstrom <BR>first_image<BR> Pt 2.775000000 1.602000000 -0.000000000 0 0 0 <BR> Pt 0.000000000 3.204000000 2.265000000 0 0 0 <BR> Pt 0.000000000 0.000000000 4.531000000 1 1 1 <BR> Pt 1.387000000 4.005000000 -0.000000000 0 0 0 <BR> Pt 1.387000000 0.801000000 2.265000000 0 0 0 <BR> Pt -1.387000000 2.403000000 4.531000000 1 1 1 <BR> Pt -1.387000000 4.005000000 -0.000000000 0 0 0 <BR> Pt 4.162000000 0.801000000 2.265000000 0 0 0 <BR> Pt 1.387000000 2.403000000 4.531000000 1 1 1 <BR> Pt 0.000000000 1.602000000 -0.000000000 0 0 0 <BR> Pt 2.775000000 3.204000000 2.265000000 0 0 0 <BR> Pt 2.775000000 0.000000000 4.531000000 1 1 1 <BR> O -1.568000000 5.705000000 6.038000000 1 1 1 <BR> O -2.597000000 6.329000000 6.038000000 1 1 1 <BR>last_image<BR> Pt 2.775000000 1.602000000 0.000000000 <BR> Pt 0.000000000 3.204000000 2.265000000 <BR> Pt -0.002257201 -0.048721794 4.608777825 <BR> Pt 1.387000000 4.005000000 0.000000000 <BR> Pt 1.387000000 0.801000000 2.265000000 <BR> Pt -1.424771788 2.424931516 4.610565786 <BR> Pt -1.387000000 4.005000000 0.000000000 <BR> Pt 4.162000000 0.801000000 2.265000000 <BR> Pt 1.431853343 2.425582129 4.608249503 <BR> Pt 0.000000000 1.602000000 0.000000000 <BR> Pt 2.775000000 3.204000000 2.265000000 <BR> Pt 2.778070234 -0.001329244 4.662167816 <BR> O -0.004849711 4.796675419 6.523769755 <BR> O -2.769036356 6.404956681 5.835361556 <BR>K_POINTS automatic <BR> 4 4 1 1 1 1 </DIV>
<DIV> </DIV>
<DIV>Program PWSCF v.3.2.3 starts ...<BR> Today is 19Dec2007 at 1:42:29 </DIV>
<DIV> Parallel version (MPI)</DIV>
<DIV> Number of processors in use: 4<BR> R & G space division: proc/pool = 4</DIV>
<DIV> Ultrasoft (Vanderbilt) Pseudopotentials</DIV>
<DIV> Current dimensions of program pwscf are:</DIV>
<DIV> ntypx = 10 npk = 40000 lmax = 3<BR> nchix = 6 ndmx = 2000 nbrx = 14 nqfx = 8</DIV>
<DIV> reading file O2-pt111-neb.path</DIV>
<DIV><BR> calculation = neb<BR> restart_mode = restart<BR> opt_scheme = broyden<BR> num_of_images = 7<BR> nstep = 50<BR> CI_scheme = no-CI<BR> first_last_opt = T<BR> coarse-grained phase-space = F<BR> use_freezing = F<BR> ds = 2.0000 a.u.<BR> k_max = 0.3000 a.u.<BR> k_min = 0.2000 a.u.<BR> suggested k_max = 0.1542 a.u.<BR> suggested k_min = 0.1028 a.u.<BR> path_thr = 0.1000 eV / A</DIV>
<DIV> ------------------------------ iteration 9 ----------------------</DIV>
<DIV> tcpu = 0.1 self-consistency for image 1<BR> tcpu = 3995.8 self-consistency for image 2<BR> tcpu = 8608.3 self-consistency for image 3<BR> tcpu = 13585.9 self-consistency for image 4<BR> tcpu = 17346.0 self-consistency for image 5<BR> tcpu = 21022.4 self-consistency for image 6<BR> tcpu = 24164.4 self-consistency for image 7</DIV>
<DIV> activation energy (->) = 0.032363 eV<BR> activation energy (<-) = 0.688354 eV</DIV>
<DIV> image energy (eV) error (eV/A) frozen</DIV>
<DIV> 1 -15003.0907527 0.994721 F<BR> 2 -15003.0583893 1.099769 F<BR> 3 -15003.2027444 1.212931 F<BR> 4 -15003.3568740 0.794748 F<BR> 5 -15003.5396707 0.224572 F<BR> 6 -15003.6934038 0.109147 F<BR> 7 -15003.7467437 0.010089 F</DIV>
<DIV> path length = 2.979 bohr<BR> inter-image distance = 0.496 bohr</DIV>
<DIV> ------------------------------ iteration 10 ----------------------</DIV>
<DIV> tcpu = 24626.4 self-consistency for image 1<BR> tcpu = 29307.7 self-consistency for image 2<BR> tcpu = 33298.7 self-consistency for image 3<BR> tcpu = 37845.1 self-consistency for image 4<BR> tcpu = 42086.4 self-consistency for image 5<BR> tcpu = 45619.3 self-consistency for image 6</DIV>
<DIV> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<BR> from cdiaghg : error # 238<BR> info =/= 0<BR> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%</DIV>
<DIV> stopping ...<BR>p0_3953 p4_error: : 0<BR></DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV> </DIV>
<DIV><BR>--<BR>
<DIV>
<DIV><FONT face="Arial" size="3">======================================</FONT></DIV>
<DIV><FONT face="Arial" size="3">Lihui Ou</FONT></DIV>
<DIV><FONT face="Arial" size="3">PH.D Candidate in Electrochemistry </FONT></DIV>
<DIV><FONT face="Arial" size="3">College of Chemistry and Molecular Science </FONT></DIV>
<DIV><FONT face="Arial" size="3">Wuhan University,<EM>430072</EM>,Hubei Province,China </FONT></DIV>
<DIV><EM><FONT face="Arial" size="3">E-mail:</FONT><A href="mailto:oulihui666@126.com" target="_blank"><FONT face="Arial" size="3">oulihui666@126.com</FONT></A></EM></DIV>
<DIV><FONT face="Arial" size="3">======================================</FONT></DIV></DIV></DIV>