<html><head><meta http-equiv=Content-Type content="text/html; charset=utf-8"><META name="Author" content="Novell GroupWise WebAccess"></head><body style='font-family: Tahoma, sans-serif; font-size: 13px; '>I am using Quantum espresso 4.2.1. Here is my input and output as requested, together with the error file. I will also report the bug on qe-forge.<br><br>--INPUT--<br>&CONTROL<br> calculation = 'neb' ,<br> prefix = 'FeS_int_fixedPos_NEB',<br> restart_mode = 'restart' ,<br> outdir = '/home/pieter/QE/Fe/temp',<br> nstep = 300 ,<br> /<br>&SYSTEM<br> ibrav = 0,<br> celldm(1) =16.17,<br> nat = 55,<br> ntyp = 2,<br> ecutwfc =28,<br> ecutrho = $((28*12)), <br> occupations = 'smearing',<br> smearing = 'mp',<br> degauss = 0.04,<br> nspin = 2,<br> starting_magnetization(1) = 0.4,<br> nbnd = 522, <br> nosym = .true. ,<br>/<br>&ELECTRONS<br> electron_maxstep = 400,<br> conv_thr = 1.D-7,<br> mixing_beta = 0.6,<br> mixing_mode = 'local-TF',<br>/<br>&IONS<br> ds = 2.D0,<br> opt_scheme = "broyden",<br> num_of_images = 6,<br> k_max = 0.2D0,<br> k_min = 0.02D0,<br> CI_scheme = "no-CI",<br> pot_extrapolation = "second_order",<br> wfc_extrapolation = "second_order",<br> path_thr = 0.05D0,<br>/<br>ATOMIC_SPECIES<br> Fe 55.845 Fe.pw91-sp-van_ak.UPF<br> S 32.066 S.pw91-van_ak.UPF <br> ATOMIC_POSITIONS <br>first_image<br>Fe 0.000000000 0.000000000 0.000000000 0 0 0 <br>Fe 0.000531265 0.000000029 0.332286163 0 0 0<br>Fe 0.000531298 0.000000002 0.667713812 0 0 0<br>Fe 0.000530993 0.332286435 0.000000040 0 0 0<br>Fe 0.006924478 0.325712226 0.325712056 0 0 0<br>Fe 0.006924535 0.325712232 0.674287944 0 0 0<br>Fe 0.000530966 0.667713524 0.000000020 0 0 0<br>Fe 0.006924580 0.674287717 0.325712072 0 0 0<br>Fe 0.006924606 0.674287785 0.674287909 0 0 0<br>Fe 0.333091770 0.000000003 -0.000000015 0 0 0 <br>Fe 0.332786078 -0.000000027 0.332283565 0 0 0<br>Fe 0.332786103 -0.000000049 0.667716418 0 0 0<br>Fe 0.332786424 0.332283895 0.000000008 0 0 0<br>Fe 0.326414685 0.325710146 0.325709980 0 0 0 <br>Fe 0.326414762 0.325710198 0.674290017 0 0 0<br>Fe 0.332786396 0.667716183 -0.000000031 0 0 0<br>Fe 0.326414766 0.674289874 0.325709977 0 0 0<br>Fe 0.326414794 0.674289822 0.674290010 0 0 0<br>Fe 0.666625086 -0.000000010 0.000000001 0 0 0<br>Fe 0.666657383 0.000000003 0.333435573 0 0 0<br>Fe 0.666657405 -0.000000032 0.666564402 0 0 0<br>Fe 0.666657427 0.333436077 0.000000026 0 0 0<br>Fe 0.666656830 0.325330605 0.325329865 1 1 1<br>Fe 0.666656779 0.325330599 0.674670118 1 1 1<br>Fe 0.666657401 0.666563931 -0.000000005 1 1 1<br>S 0.666586713 0.500000013 0.500000000 0 0 0<br>Fe 0.666656865 0.674669407 0.325329864 1 1 1<br>Fe 0.666656853 0.674669400 0.674670128 1 1 1<br>Fe 0.166611608 0.162991849 0.162991667 0 0 0<br>Fe 0.166672830 0.163714006 0.500000017 0 0 0<br>Fe 0.166611583 0.162991828 0.837008367 0 0 0<br>Fe 0.166672897 0.500000061 0.163713963 0 0 0<br>Fe 0.166691313 0.500000028 0.499999989 0 0 0<br>Fe 0.166672862 0.499999990 0.836286073 0 0 0<br>Fe 0.166611616 0.837008153 0.162991639 0 0 0<br>Fe 0.166672911 0.836285964 0.499999976 0 0 0<br>Fe 0.166611601 0.837008128 0.837008336 0 0 0<br>Fe 0.499525338 0.164873119 0.164872628 0 0 0<br>Fe 0.497480562 0.165023100 0.499999964 0 0 0<br>Fe 0.499525362 0.164873151 0.835127303 0 0 0<br>Fe 0.497480795 0.500000029 0.165022722 0 0 0<br>Fe 0.439284005 0.500000068 0.499999997 1 1 1<br>Fe 0.497480772 0.500000061 0.834977257 0 0 0<br>Fe 0.499525280 0.835126839 0.164872680 0 0 0<br>Fe 0.497480500 0.834976831 0.500000034 0 0 0<br>Fe 0.499525308 0.835126838 0.835127346 0 0 0<br>Fe 0.833739734 0.164914974 0.164914502 0 0 0<br>Fe 0.835847486 0.165016679 0.499999944 0 0 0<br>Fe 0.833739748 0.164914964 0.835085477 0 0 0<br>Fe 0.835847228 0.499999982 0.165016283 0 0 0<br>Fe 0.894070136 0.499999967 0.499999932 1 1 1<br>Fe 0.835847179 0.500000031 0.834983736 0 0 0<br>Fe 0.833739721 0.835085018 0.164914513 0 0 0<br>Fe 0.835847465 0.834983373 0.500000028 0 0 0<br>Fe 0.833739696 0.835085057 0.835085540 0 0 0<br>last_image <br>Fe 0.000000000 0.000000000 0.000000000 <br>Fe -0.000000004 0.000536556 0.332296407 <br>Fe 0.000000012 0.000536488 0.667703675 <br>Fe 0.000000009 0.333072059 0.000000042 <br>Fe 0.000000013 0.332776848 0.332291179 <br>Fe -0.000000011 0.332776770 0.667708693 <br>Fe 0.000000009 0.666627870 0.000000013 <br>Fe -0.000000051 0.666661963 0.333425444 <br>Fe 0.000000083 0.666662153 0.666574548 <br>Fe 0.332296404 0.000536583 -0.000000041 <br>Fe 0.325683735 0.006943280 0.325683744 <br>Fe 0.325683603 0.006943151 0.674316362 <br>Fe 0.332291272 0.332776779 0.000000058 <br>Fe 0.325673353 0.326386615 0.325673213 <br>Fe 0.325673410 0.326386625 0.674326679 <br>Fe 0.333425328 0.666662029 -0.000000054 <br>Fe 0.325318231 0.666663793 0.325318281 <br>Fe 0.325318167 0.666664006 0.674681741 <br>Fe 0.667703621 0.000536574 -0.000000017 <br>Fe 0.674316264 0.006943229 0.325683651 <br>Fe 0.674316318 0.006943262 0.674316412 <br>Fe 0.667708718 0.332776740 0.000000048 <br>Fe 0.674326689 0.326386676 0.325673271 <br>Fe 0.674326586 0.326386572 0.674326591 <br>Fe 0.666574671 0.666662081 0.000000087 <br>S 0.500000005 0.666584751 0.500000002 <br>Fe 0.674681834 0.666663708 0.325318243 <br>Fe 0.674681770 0.666663861 0.674681713 <br>Fe 0.163024413 0.166607159 0.163024430 <br>Fe 0.163727069 0.166662676 0.500000008 <br>Fe 0.163024383 0.166606989 0.836975609 <br>Fe 0.164861935 0.499496907 0.164862035 <br>Fe 0.165000320 0.497474731 0.499999944 <br>Fe 0.164862006 0.499497047 0.835137973 <br>Fe 0.164906799 0.833775119 0.164906872 <br>Fe 0.164999313 0.835864200 0.500000137 <br>Fe 0.164906819 0.833775188 0.835093037 <br>Fe 0.500000047 0.166662740 0.163727088 <br>Fe 0.499999998 0.166664603 0.499999986 <br>Fe 0.499999968 0.166662622 0.836272921 <br>Fe 0.500000044 0.497474704 0.165000336 <br>Fe 0.500000072 0.439226279 0.499999816 <br>Fe 0.499999929 0.497474738 0.834999707 <br>Fe 0.500000075 0.835864185 0.164999302 <br>Fe 0.499999911 0.894163268 0.500000163 <br>Fe 0.499999931 0.835864219 0.835000683 <br>Fe 0.836975612 0.166607155 0.163024399 <br>Fe 0.836272931 0.166662710 0.499999949 <br>Fe 0.836975583 0.166607001 0.836975555 <br>Fe 0.835138037 0.499496958 0.164862120 <br>Fe 0.834999679 0.497474714 0.499999843 <br>Fe 0.835138064 0.499497015 0.835137981 <br>Fe 0.835093148 0.833775128 0.164906891 <br>Fe 0.835000705 0.835864197 0.500000007 <br>Fe 0.835093210 0.833775249 0.835093104 <br>CELL_PARAMETERS <br> 1.0000000000 0.00000000 0.000000000<br> 0.000000000 1.00000000 0.000000000<br> 0.000000000 0.00000000 1.000000000<br>K_POINTS {automatic}<br>3 3 3 0 0 0<br><br>--Output--<br> Program PWSCF v.4.2.1 starts on 30May2011 at 8:20: 6<br><br> This program is part of the open-source Quantum ESPRESSO suite<br> for quantum simulation of materials; please acknowledge<br> "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);<br> URL http://www.quantum-espresso.org",<br> in publications or presentations arising from this work. More details at<br> http://www.quantum-espresso.org/wiki/index.php/Citing_Quantum-ESPRESSO<br><br> Parallel version (MPI), running on 48 processors<br> path-images division: nimage = 2<br> K-points division: npool = 2<br> R & G space division: proc/pool = 12<br> wavefunctions fft division: fft/group = 3<br><br> Current dimensions of program PWSCF are:<br> Max number of different atomic species (ntypx) = 10<br> Max number of k-points (npk) = 40000<br> Max angular momentum in pseudopotentials (lmaxx) = 3<br> Waiting for input...<br> Message from routine iosys:<br> pot_extrapolation='second_order' not available, using 'atomic'<br> Message from routine iosys:<br> wfc_extrapolation='second_order' not available, using 'atomic'<br><br> reading file 'FeS_int_fixedPos_NEB.path'<br><br><br> calculation = neb<br> restart_mode = restart<br> opt_scheme = broyden<br> num_of_images = 6<br> nstep = 300<br> CI_scheme = no-CI<br> first_last_opt = F<br> coarse-grained phase-space = F<br> use_freezing = F<br> ds = 2.0000 a.u.<br> k_max = 0.2000 a.u.<br> k_min = 0.0200 a.u.<br> suggested k_max = 0.1542 a.u.<br> suggested k_min = 0.0154 a.u.<br> path_thr = 0.0500 eV / A<br><br> ------------------------------ iteration 1 ------------------------------<br><br>rank 36 in job 1 node0308.int.hpc.ufs.ac.za_40349 caused collective abort of all ranks<br> exit status of rank 36: return code 0<br><br>--ERROR MESSAGE--<br><br>%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br> task # 36<br> from igk_l2g_kdip : error # 1<br> unexpected dimension in ngg<br> %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%<br><br><br>Thank you<br><br>Pieter Barnard<br>University of the Free State <br>South Africa<br><br><PRE>_____________________________________________________________________
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