<div dir="ltr"><br clear="all"><div>hi every one in my one of NEB calculation ,the output shows self convergence not achieved .this happened in the first iteration itself.please help me how to </div><div> my input</div><div><br></div><div>BEGIN</div><div>BEGIN_PATH_INPUT</div><div>&PATH</div><div> restart_mode = 'from_scratch'</div><div> string_method = 'neb',</div><div> nstep_path = 10,</div><div> ds = 1.D0,</div><div> opt_scheme = "broyden",</div><div> num_of_images = 5,</div><div> k_max = 0.2D0,</div><div> k_min = 0.1D0,</div><div> CI_scheme = "no-CI",</div><div> path_thr = 0.05D0,</div><div>/</div><div>END_PATH_INPUT</div><div>BEGIN_ENGINE_INPUT</div><div>&CONTROL</div><div> prefix = "betnhalfthrli+"</div><div> outdir = "/home/kathirvel/espresso/tmp/" ,</div><div> pseudo_dir = "/home/kathirvel/espresso/pseudo/" ,</div><div>/</div><div>&SYSTEM</div><div> ibrav = 8,</div><div> A =,</div><div> B = 12.0,</div><div> C = 15.0,</div><div> cosBC = 0,</div><div> cosAC = 0,</div><div> cosAB = 0, </div><div> nat = ,</div><div>tot_charge=+1,</div><div> ntyp = 2,</div><div> ecutwfc =30.0 ,</div><div> exxdiv_treatment = 'gygi-baldereschi' ,</div><div> occupations='smearing',</div><div> smearing='mp',</div><div> degauss=0.02,</div><div>/</div><div>&ELECTRONS</div><div> </div><div> mixing_mode = 'TF' ,</div><div> mixing_beta = 0.2 ,</div><div> diagonalization = 'david' ,</div><div> conv_thr = 1.0e-6,</div><div> mixing_ndim=10,</div><div>/</div><div>ATOMIC_SPECIES</div><div> C 12.01070 C.pbe-rrkjus.UPF </div><div> Li 6.941 Li.pbe-n-van.UPF </div><div>BEGIN_POSITIONS</div><div>FIRST_IMAGE</div><div>ATOMIC_POSITIONS angstrom</div><div><br></div><div>C 3.940502209 10.439429818 1.512566888</div><div>C 3.934281136 10.493648365 4.138675193</div><div>C 3.926229355 10.351435059 6.608226938</div><div>C 3.939390000 6.658320000 0.323750000 0 0 0</div><div>C 3.934216803 6.654966421 2.835656115</div><div>C 3.930180239 6.657933551 5.453740630</div><div>C 2.642252166 9.640885886 1.488197523</div><div>C 2.636992797 9.655124063 4.181755412</div><div>C 2.627021331 9.721747984 6.891365366</div><div>C 3.939390000 11.316720000 0.323750000 0 0 0</div><div>C 3.936586293 11.319856085 2.831935770</div><div>C 3.932909425 11.322835887 5.461908736</div><div>C 2.637787239 8.324056116 1.482799536</div><div>C 2.635134765 8.318364701 4.168748884</div><div>C 2.623760813 8.253779960 6.886236857</div><div>C 6.542950657 7.530302163 1.549916656</div><div>C 6.527667803 11.448994316 0.531380839</div><div>C 6.539870000 11.305240000 2.913450000 0 0 0</div><div>C 6.531751422 11.322554610 5.503495798</div><div>C 5.239056589 8.321647863 1.489166687</div><div>C 5.231575625 8.321645741 4.181429339</div><div>C 5.226595470 8.255066321 6.889315935</div><div>Li 5.24573 5.98320 4.22220 1 1 1</div><div>LAST_IMAGE</div><div>ATOMIC_POSITIONS angstrom </div><div>C 1.340172732 1.538526500 1.549825094 0 0 0</div><div>C 1.337529962 1.486088668 4.171306662 0 0 0</div><div>C 1.330798988 1.625886249 6.636187449 0 0 0</div><div>C 1.337610124 4.452056151 1.529635351 0 0 0</div><div>C 1.336798492 4.496223784 4.150282635 0 0 0</div><div>C 1.330342644 4.355744263 6.620150648 0 0 0</div><div>C 1.339340000 0.658320000 0.323750000 0 0 0</div><div>C 1.339516871 0.656303042 2.879069755 0 0 0</div><div>C 1.336550591 0.657883558 5.496379244 0 0 0</div><div>C 0.041017317 3.650592658 1.510682726 0 0 0</div><div>C 0.037300159 3.657951802 4.186238492 0 0 0</div><div>C 0.037608372 3.725358296 6.894699017 0 0 0</div><div>C 1.339340000 5.316720000 0.323750000 0 0 0</div><div>C 1.336358608 5.322077373 2.847296995 0 0 0</div><div>C 1.335196235 5.323528489 5.473618862 0 0 0</div><div>C 0.042201903 2.329875721 1.517311262 0 0 0</div><div>C 0.036719934 2.320508557 4.194340290 0 0 0</div><div>C 0.032311984 2.259383763 6.901230097 0 0 0</div><div>C 3.941575123 1.539421734 1.515073724 0 0 0</div><div>C 3.936833090 1.486185076 4.135213490 0 0 0</div><div>C 3.928066070 1.629858965 6.605827531 0 0 0</div><div>C 3.945860581 4.448282685 1.521519477 0 0 0</div><div>C 3.937163958 4.491826090 4.136130177 0 0 0</div><div>C 3.927321559 4.379017785 6.630075549 0 0 0</div><div>C 3.939390000 0.658320000 0.323750000 0 0 0</div><div>C 3.938994343 0.654325159 2.829697379 0 0 0</div><div>C 3.933986789 0.657621637 5.461270537 0 0 0</div><div>C 2.640567205 3.653329991 1.489525778 0 0 0</div><div>C 2.636282880 3.659021061 4.169353632 0 0 0</div><div>C 2.624484589 3.728077885 6.885837806 0 0 0</div><div>C 3.939390000 5.316720000 0.323750000 0 0 0</div><div>C 6.533629192 0.657174396 5.494771346 0 0 0</div><div>C 5.244311271 3.649718068 1.504530950 0 0 0</div><div>C 5.237420974 3.656425918 4.175813962 0 0 0</div><div>C 5.228440758 3.724877378 6.883267116 0 0 0</div><div>C 6.539360000 5.316720000 0.323750000 0 0 0</div><div>C 6.538893931 5.326966244 2.873050514 0 0 0</div><div>C 6.538989446 5.322043887 5.480394526 0 0 0</div><div>C 5.244559207 2.330076962 1.501221892 0 0 0</div><div>C 5.237565890 2.318040688 4.174446699 0 0 0</div><div>C 5.227516304 2.254178724 6.890629339 0 0 0</div><div>C 1.337353852 7.523693076 1.523423311 0 0 0</div><div>C 1.336160724 7.482139366 4.149603397 0 0 0</div><div>C 1.329423250 7.627245577 6.620371919 0 0 0</div><div>C 1.346417035 10.445162233 1.556990870 0 0 0</div><div>C 1.335711389 10.489843489 4.190530851 0 0 0</div><div>C 1.328354490 10.358004946 6.645700884 0 0 0</div><div>C 1.339340000 6.658320000 0.323750000 0 0 0</div><div>C 1.337589893 6.657649799 2.847272450 0 0 0</div><div>C 1.335066794 6.658478713 5.473483296 0 0 0</div><div>C 0.041263973 9.651042451 1.494968268 0 0 0</div><div>C 0.035634558 9.654055438 4.208590557 0 0 0</div><div>C 0.030438407 9.722323499 6.908773747 0 0 0</div><div>C 1.367146210 11.447705126 0.527475121 0 0 0</div><div>C 1.339340000 11.316720000 2.923650000 0 0 0</div><div>C 1.334547779 11.324453318 5.506948455 0 0 0</div><div>C 0.042563853 8.331992371 1.495602699 0 0 0</div><div>C 0.038089529 8.319971496 4.193187106 0 0 0</div><div>C 0.035705105 8.255977905 6.899380420 0 0 0</div><div>C 3.937511031 7.522275460 1.516699198 0 0 0</div><div>C 3.933818045 7.483586365 4.135307427 0 0 0</div><div>C 3.939390000 11.316720000 0.323750000 0 0 0</div><div>C 3.936586293 11.319856085 2.831935770 0 0 0</div><div>C 3.932909425 11.322835887 5.461908736 0 0 0</div><div>C 2.637787239 8.324056116 1.482799536 0 0 0</div><div>C 2.635134765 8.318364701 4.168748884 0 0 0</div><div>C 2.623760813 8.253779960 6.886236857 0 0 0</div><div>C 6.542950657 7.530302163 1.549916656 0 0 0</div><div>C 6.534451400 7.491879452 4.180733233 0 0 0</div><div>C 6.533080575 7.601570298 6.660250048 0 0 0</div><div>C 6.537002098 10.440113845 1.556332694 0 0 0</div><div>C 6.533895278 10.487380584 4.188164250 0 0 0</div><div>C 6.528125610 10.351844444 6.640397640 0 0 0</div><div>C 6.553836245 6.536462316 0.505476755 0 0 0 </div><div>C 6.539860000 6.670340000 2.912140000 0 0 0</div><div>C 6.536974818 6.658896590 5.489251805 0 0 0</div><div>C 5.238510641 9.639664624 1.491516027 0 0 0 </div><div>C 5.231724702 9.657518319 4.184289712 0 0 0</div><div>C 5.231575625 8.321645741 4.181429339 0 0 0</div><div>C 5.226595470 8.255066321 6.889315935 0 0 0</div><div>Li 5.245377678 5.967258778 8.159205867 1 1 1</div><div>END_POSITIONS </div><div>K_POINTS automatic</div><div>3 3 1 0 0 0</div><div>END_ENGINE_INPUT</div><div>END </div><div><br></div><div><br></div><div><br></div><div>output </div><div><div><br></div><div> Program NEB v.5.0 starts on 14Sep2014 at 3:38:40 </div><div><br></div><div> This program is part of the open-source Quantum ESPRESSO suite</div><div> for quantum simulation of materials; please cite</div><div> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);</div><div> URL <a href="http://www.quantum-espresso.org">http://www.quantum-espresso.org</a>", </div><div> in publications or presentations arising from this work. More details at</div><div> <a href="http://www.quantum-espresso.org/quote.php">http://www.quantum-espresso.org/quote.php</a></div><div><br></div><div> Parallel version (MPI), running on 32 processors</div><div> R & G space division: proc/pool = 32</div><div> file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized</div><div> file C.pbe-rrkjus.UPF: wavefunction(s) 2S 2P renormalized</div><div><br></div><div> initial path length = 7.4399 bohr</div><div> initial inter-image distance = 1.8600 bohr</div><div> </div><div> string_method = neb</div><div> restart_mode = from_scratch</div><div> opt_scheme = broyden</div><div> num_of_images = 5</div><div> nstep_path = 10</div><div> CI_scheme = no-CI</div><div> first_last_opt = F</div><div> use_freezing = F</div><div> ds = 1.0000 a.u.</div><div> k_max = 0.2000 a.u.</div><div> k_min = 0.1000 a.u.</div><div> suggested k_max = 0.6169 a.u.</div><div> suggested k_min = 0.3084 a.u.</div><div> path_thr = 0.0500 eV / A</div><div><br></div><div> ------------------------------ iteration 1 ------------------------------</div><div><br></div><div> tcpu = 38.1 self-consistency for image 1</div><div><br></div><div> WARNING : scf convergence NOT achieved on image 1</div><div><br></div><div> cleaning-up extrapolation files</div><div><br></div><div> </div><div> NEB : 15h26m CPU 20h 7m WALL</div><div><br></div><div> </div><div> This run was terminated on: 23:46:21 14Sep2014 </div><div><br></div><div>=------------------------------------------------------------------------------=</div><div> JOB DONE.</div><div>=------------------------------------------------------------------------------=</div></div><div><br></div>-- <br><div class="gmail_signature"><div dir="ltr"><div style="text-align:left"><em><font color="#999999" style="background-color:rgb(243,243,243)">BEST REGARDS,</font></em></div><div style="text-align:left"><em><font color="#999999" style="background-color:rgb(243,243,243)">RAJKAMAL.A.</font></em></div><div style="text-align:left"><em><font color="#999999" style="background-color:rgb(243,243,243)">RS,(SRM UNIV).</font></em></div></div></div>
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