Optimisation

[kugan75]

Dear All

I have a huge number of steps in the following out put. Can you let me know how can i minimise the steps to coinverge?

incar

PREC = high ! precision high
NSW = 300 ! number of ionic steps
IBRION = 2 ! Conj. Grad / RMM-DIIS algorithm
# POTIM = 0.5 ! Default:you need to specify POTIM as well
#EDIFFG = -0.04 ! forces smaller 0.04 A/eV
NELM = 400 ! Default:maximum of 40 electronic steps
NELMIN = 4 ! Default:minimum of two steps
#EDIF = 10E-4 ! Default:accuracy for electronic minimization
ISPIN = 2 ! Default/2 for spin polarized calculations
GGA = PE ! XC:Exchange and Correlation:Perdew-Burke-Ernzerhof
ISYM = 0
LREAL = Auto
IALGO = 48 ! fast
NPAR = 8 ! SQRT(number of cores)
#LPLANE = .FALSE.
#LSCALU = .FALSE.
#NSIM = 1
DOS related values
ISMEAR = 0 ; SIGMA = 0.1

MAGMOM = 24*-1 92*0 2*1

standard out txt file


running on 256 nodes
distr: one band on 32 nodes, 8 groups
vasp.5.2.12 11Nov11 complex
POSCAR found type information on POSCAR Ca Al O Ag
POSCAR found : 4 types and 118 ions
scaLAPACK will be used
LDA part: xc-table for Pade appr. of Perdew
POSCAR, INCAR and KPOINTS ok, starting setup
FFT: planning ...( 4 )
WAVECAR not read
WARNING: random wavefunctions but no delay for mixing, default for NELMDL
entering main loop
N E dE d eps ncg rms rms(c)
RMM: 1 0.861242919582E+04 0.86124E+04 -0.31967E+05 864 0.139E+03
RMM: 2 0.164739190266E+04 -0.69650E+04 -0.93844E+04 864 0.372E+02
RMM: 3 0.558719667137E+03 -0.10887E+04 -0.24357E+04 864 0.192E+02
RMM: 4 -0.345618197546E+03 -0.90434E+03 -0.88655E+03 864 0.131E+02
RMM: 5 -0.716535938281E+03 -0.37092E+03 -0.34923E+03 864 0.802E+01
RMM: 6 -0.850104902246E+03 -0.13357E+03 -0.13183E+03 864 0.490E+01
RMM: 7 -0.897234446248E+03 -0.47130E+02 -0.48249E+02 864 0.298E+01
RMM: 8 -0.915717556180E+03 -0.18483E+02 -0.19111E+02 864 0.193E+01
RMM: 9 -0.938703705474E+03 -0.22986E+02 -0.23191E+02 2763 0.131E+01
RMM: 10 -0.942566710069E+03 -0.38630E+01 -0.46509E+01 3163 0.451E+00
RMM: 11 -0.943121175315E+03 -0.55447E+00 -0.58729E+00 3099 0.183E+00
RMM: 12 -0.943293391511E+03 -0.17222E+00 -0.18937E+00 3136 0.955E-01 0.718E+01
RMM: 13 -0.814978247572E+03 0.12832E+03 -0.75905E+02 1742 0.321E+01 0.229E+01
RMM: 14 -0.812177877872E+03 0.28004E+01 -0.30129E+01 2440 0.568E+00 0.153E+01
RMM: 15 -0.810825658727E+03 0.13522E+01 -0.10065E+01 2027 0.466E+00 0.642E+00
RMM: 16 -0.810882590733E+03 -0.56932E-01 -0.21760E+00 2024 0.241E+00 0.269E+00
RMM: 17 -0.810808359017E+03 0.74232E-01 -0.20311E+00 2286 0.151E+00 0.102E+00
RMM: 18 -0.810858637305E+03 -0.50278E-01 -0.34230E-01 3000 0.490E-01 0.112E+00
RMM: 19 -0.810863470844E+03 -0.48335E-02 -0.21514E-01 2366 0.510E-01 0.339E-01
RMM: 20 -0.810871168961E+03 -0.76981E-02 -0.38411E-02 2400 0.220E-01 0.106E-01
RMM: 21 -0.810872934982E+03 -0.17660E-02 -0.15626E-02 2904 0.106E-01 0.124E-01
RMM: 22 -0.810873579300E+03 -0.64432E-03 -0.65256E-03 2739 0.823E-02 0.424E-02
RMM: 23 -0.810873868127E+03 -0.28883E-03 -0.18166E-03 2186 0.407E-02 0.186E-02
RMM: 24 -0.810873936838E+03 -0.68711E-04 -0.80305E-04 1684 0.270E-02
1 F= -.81087394E+03 E0= -.81087394E+03 d E =-.810874E+03 mag= 0.0007
curvature: 0.00 expect dE= 0.000E+00 dE for cont linesearch 0.000E+00
trial: gam= 0.00000 g(F)= 0.346E+02 g(S)= 0.000E+00 ort = 0.000E+00 (trialstep = 0.100E+01)
search vector abs. value= 0.346E+02
bond charge predicted
N E dE d eps ncg rms rms(c)
RMM: 1 -0.727964671010E+03 0.82909E+02 -0.87971E+02 1796 0.401E+01 0.505E+01
RMM: 2 -0.617002134198E+03 0.11096E+03 -0.61206E+02 2254 0.305E+01 0.253E+01
RMM: 3 -0.600068082849E+03 0.16934E+02 -0.17554E+02 2669 0.164E+01 0.156E+01
RMM: 4 -0.595001440906E+03 0.50666E+01 -0.56788E+01 2832 0.678E+00 0.974E+00
RMM: 5 -0.600548312359E+03 -0.55469E+01 -0.65777E+01 2918 0.491E+00 0.146E+01
RMM: 6 -0.613783587892E+03 -0.13235E+02 -0.11623E+02 3082 0.469E+00 0.370E+01
RMM: 7 -0.650549339935E+03 -0.36766E+02 -0.24894E+02 2961 0.665E+00 0.670E+01
RMM: 8 -0.649061641078E+03 0.14877E+01 -0.27080E+01 3021 0.346E+00 0.683E+01
RMM: 9 -0.648664598572E+03 0.39704E+00 -0.28147E+00 2894 0.179E+00 0.684E+01
RMM: 10 -0.648766749265E+03 -0.10215E+00 -0.10747E+00 3049 0.114E+00 0.685E+01
RMM: 11 -0.648767173067E+03 -0.42380E-03 -0.59937E-01 2918 0.906E-01 0.685E+01
RMM: 12 -0.648889777302E+03 -0.12260E+00 -0.36282E-01 3043 0.740E-01 0.685E+01
RMM: 13 -0.649020985976E+03 -0.13121E+00 -0.26686E-01 2986 0.642E-01 0.685E+01
RMM: 14 -0.651568081839E+03 -0.25471E+01 -0.12723E+00 2633 0.133E+00 0.705E+01
RMM: 15 -0.640023606642E+03 0.11544E+02 -0.49497E+00 2787 0.187E+00 0.617E+01
RMM: 16 -0.629967398849E+03 0.10056E+02 -0.25195E+01 2704 0.523E+00 0.705E+01
RMM: 17 -0.851154402441E+03 -0.22119E+03 0.81936E+01 1766 0.641E+01 0.507E+01
RMM: 18 -0.626518780046E+03 0.22464E+03 -0.73514E+01 2159 0.140E+01 0.507E+01
RMM: 19 -0.634107847381E+03 -0.75891E+01 -0.11153E+01 2522 0.118E+01 0.564E+01
RMM: 20 -0.660660552222E+03 -0.26553E+02 -0.78229E+01 2616 0.902E+00 0.717E+01
RMM: 21 -0.647545860593E+03 0.13115E+02 0.47682E+01 2701 0.550E+00 0.733E+01
RMM: 22 -0.659415122440E+03 -0.11869E+02 -0.12941E+01 2821 0.265E+00 0.744E+01
RMM: 23 -0.664132834315E+03 -0.47177E+01 0.67226E-01 2758 0.169E+00 0.765E+01
RMM: 24 -0.670121694034E+03 -0.59889E+01 -0.14251E+00 2933 0.121E+00 0.777E+01
RMM: 25 -0.671939067732E+03 -0.18174E+01 -0.43919E-01 2935 0.927E-01 0.785E+01
RMM: 26 -0.671766872186E+03 0.17220E+00 -0.39154E-01 2915 0.620E-01 0.785E+01
RMM: 27 -0.673323705711E+03 -0.15568E+01 -0.31286E-01 2996 0.631E-01 0.792E+01
RMM: 28 -0.671649866856E+03 0.16738E+01 -0.75234E-01 2823 0.857E-01 0.796E+01
RMM: 29 -0.668834486923E+03 0.28154E+01 -0.12940E+00 2752 0.998E-01 0.797E+01
RMM: 30 -0.666861830152E+03 0.19727E+01 -0.87461E-02 2855 0.662E-01 0.799E+01
RMM: 31 -0.673822661950E+03 -0.69608E+01 -0.12672E+00 2658 0.858E-01 0.799E+01
RMM: 32 -0.679350538000E+03 -0.55279E+01 -0.32861E-01 2860 0.818E-01 0.800E+01
RMM: 33 -0.681080968820E+03 -0.17304E+01 -0.12457E-01 2804 0.590E-01 0.800E+01
RMM: 34 -0.678589245257E+03 0.24917E+01 -0.45725E-01 2600 0.692E-01 0.801E+01
RMM: 35 -0.679026738402E+03 -0.43749E+00 -0.10417E-02 2720 0.384E-01 0.802E+01
RMM: 36 -0.677990875637E+03 0.10359E+01 -0.59951E-02 2795 0.261E-01 0.803E+01
RMM: 37 -0.663330629785E+03 0.14660E+02 -0.59959E+00 2433 0.149E+00 0.690E+01
RMM: 38 -0.677955528336E+03 -0.14625E+02 -0.29871E+01 2447 0.340E+00 0.792E+01
RMM: 39 -0.665021591882E+03 0.12934E+02 0.40116E+00 2552 0.167E+00 0.702E+01
RMM: 40 -0.678645576654E+03 -0.13624E+02 -0.99024E+00 2487 0.195E+00 0.797E+01
RMM: 41 -0.677747639276E+03 0.89794E+00 0.14901E+00 2577 0.805E-01 0.800E+01
RMM: 42 -0.678041496476E+03 -0.29386E+00 -0.70292E-02 2743 0.414E-01 0.805E+01
RMM: 43 -0.678401527350E+03 -0.36003E+00 -0.35434E-01 2703 0.567E-01 0.816E+01
RMM: 44 -0.680217968234E+03 -0.18164E+01 -0.37039E-01 2749 0.733E-01 0.831E+01
RMM: 45 -0.641561762719E+03 0.38656E+02 -0.27411E+01 2704 0.522E+00 0.711E+01
RMM: 46 -0.655020469242E+03 -0.13459E+02 0.13323E+01 2305 0.664E+00 0.849E+01
RMM: 47 -0.602670344159E+03 0.52350E+02 -0.99782E+01 2204 0.111E+01 0.376E+01
RMM: 48 -0.604168314593E+03 -0.14980E+01 0.24126E+01 2397 0.923E+00 0.420E+01
RMM: 49 -0.603029576584E+03 0.11387E+01 0.24197E+00 2744 0.235E+00 0.368E+01
RMM: 50 -0.603607108233E+03 -0.57753E+00 -0.12132E+00 2847 0.132E+00 0.412E+01
RMM: 51 -0.603656403436E+03 -0.49295E-01 0.10184E-01 2834 0.920E-01 0.405E+01
RMM: 52 -0.618123357894E+03 -0.14467E+02 -0.25876E+01 2355 0.547E+00 0.656E+01
RMM: 53 -0.601213822639E+03 0.16910E+02 -0.19034E+01 2309 0.531E+00 0.657E+01
RMM: 54 -0.575595859513E+03 0.25618E+02 -0.92359E+00 2514 0.455E+00 0.574E+01
RMM: 55 -0.569813696468E+03 0.57822E+01 -0.18438E+00 2627 0.246E+00 0.548E+01
RMM: 56 -0.575790140749E+03 -0.59764E+01 -0.66625E+00 2669 0.225E+00 0.577E+01
RMM: 57 -0.621303140538E+03 -0.45513E+02 -0.97276E+01 1910 0.789E+00 0.636E+01
RMM: 58 -0.580542209718E+03 0.40761E+02 -0.12849E+02 2374 0.119E+01 0.515E+01
RMM: 59 -0.613365851755E+03 -0.32824E+02 -0.35574E+01 2520 0.112E+01 0.580E+01
RMM: 60 -0.611477271714E+03 0.18886E+01 -0.12064E+01 2733 0.449E+00 0.545E+01
RMM: 61 -0.618033135995E+03 -0.65559E+01 -0.92899E+00 2764 0.539E+00 0.596E+01
RMM: 62 -0.615751836583E+03 0.22813E+01 -0.21246E+00 2405 0.343E+00 0.607E+01
RMM: 63 -0.612584627654E+03 0.31672E+01 -0.12425E+00 2770 0.182E+00 0.516E+01
RMM: 64 -0.616894055021E+03 -0.43094E+01 -0.24816E+00 2721 0.165E+00 0.600E+01
RMM: 65 -0.615937803924E+03 0.95625E+00 -0.18764E+00 2712 0.165E+00 0.588E+01
RMM: 66 -0.618788069533E+03 -0.28503E+01 -0.14046E+00 2836 0.139E+00 0.588E+01
RMM: 67 -0.621587511531E+03 -0.27994E+01 -0.11274E+00 2852 0.115E+00 0.596E+01
RMM: 68 -0.623627013083E+03 -0.20395E+01 -0.23627E-01 2910 0.877E-01 0.595E+01
RMM: 69 -0.622968225343E+03 0.65879E+00 -0.58550E-01 2795 0.840E-01 0.585E+01
RMM: 70 -0.622687591794E+03 0.28063E+00 0.10881E-01 2862 0.585E-01 0.584E+01
RMM: 71 -0.623055929435E+03 -0.36834E+00 -0.18739E-01 2967 0.457E-01 0.584E+01
RMM: 72 -0.624281720545E+03 -0.12258E+01 -0.61933E-01 2570 0.934E-01 0.584E+01
RMM: 73 -0.625700020927E+03 -0.14183E+01 -0.22257E-01 2696 0.679E-01 0.588E+01
RMM: 74 -0.625511804614E+03 0.18822E+00 -0.46960E-02 2966 0.502E-01 0.586E+01
RMM: 75 -0.625230062482E+03 0.28174E+00 -0.24836E-02 2781 0.397E-01 0.583E+01
RMM: 76 -0.624898348273E+03 0.33171E+00 -0.12099E-01 2980 0.360E-01 0.580E+01
RMM: 77 -0.630474639518E+03 -0.55763E+01 -0.91455E-01 2572 0.991E-01 0.602E+01
RMM: 78 -0.633314237937E+03 -0.28396E+01 -0.81334E-01 2576 0.120E+00 0.609E+01
RMM: 79 -0.636909252265E+03 -0.35950E+01 -0.86153E-01 2735 0.110E+00 0.622E+01
RMM: 80 -0.636525806567E+03 0.38345E+00 -0.43283E-01 2715 0.883E-01 0.628E+01
RMM: 81 -0.915887549601E+04 -0.85223E+04 -0.12970E+04 2324 0.265E+02 0.649E+01
RMM: 82 -0.626937732928E+03 0.85319E+04 -0.17989E+02 2315 0.815E+00 0.629E+01
RMM: 83 -0.632673241337E+03 -0.57355E+01 -0.32580E+01 2569 0.901E+00 0.632E+01
RMM: 84 -0.629470236940E+03 0.32030E+01 0.43174E+00 2816 0.556E+00 0.620E+01
RMM: 85 -0.630152623728E+03 -0.68239E+00 -0.21059E+01 2859 0.207E+00 0.611E+01
RMM: 86 -0.628832287443E+03 0.13203E+01 -0.24965E+00 2783 0.161E+00 0.604E+01
RMM: 87 -0.629238153697E+03 -0.40587E+00 -0.57130E+00 2358 0.244E+00 0.623E+01
RMM: 88 -0.630079178714E+03 -0.84103E+00 -0.74352E-01 2634 0.164E+00 0.633E+01
RMM: 89 -0.630142773324E+03 -0.63595E-01 -0.13870E+00 2957 0.123E+00 0.642E+01
RMM: 90 -0.589228267227E+03 0.40915E+02 -0.16807E+02 2260 0.134E+01 0.586E+01
RMM: 91 -0.619982412623E+03 -0.30754E+02 -0.10528E+02 2631 0.555E+00 0.576E+01
RMM: 92 -0.611536917324E+03 0.84455E+01 -0.45125E+01 2385 0.601E+00 0.373E+01
RMM: 93 -0.605799074569E+03 0.57378E+01 0.18115E+01 2662 0.497E+00 0.303E+01
RMM: 94 -0.605342015234E+03 0.45706E+00 -0.86866E-01 3000 0.184E+00 0.306E+01
RMM: 95 -0.605025137766E+03 0.31688E+00 -0.16398E+00 2865 0.157E+00 0.262E+01
RMM: 96 -0.604771446311E+03 0.25369E+00 -0.23386E-01 2979 0.156E+00 0.226E+01
RMM: 97 -0.605816538578E+03 -0.10451E+01 -0.41154E+00 2747 0.238E+00 0.270E+01
RMM: 98 -0.602826301683E+03 0.29902E+01 -0.38049E+00 2790 0.217E+00 0.165E+01
RMM: 99 -0.602680396816E+03 0.14590E+00 0.72411E-01 2996 0.138E+00 0.266E+01
RMM: 100 -0.602320771750E+03 0.35963E+00 -0.56534E-01 2962 0.116E+00 0.222E+01
RMM: 101 -0.602001256407E+03 0.31952E+00 0.23904E-01 2957 0.946E-01 0.220E+01
RMM: 102 -0.602148522703E+03 -0.14727E+00 -0.69473E-01 2877 0.984E-01 0.276E+01
RMM: 103 -0.600667487975E+03 0.14810E+01 -0.16031E+00 2628 0.154E+00 0.187E+01
RMM: 104 -0.601054788195E+03 -0.38730E+00 0.13727E-01 2852 0.112E+00 0.218E+01
RMM: 105 -0.600750705063E+03 0.30408E+00 -0.65921E-01 2975 0.100E+00 0.966E+00
RMM: 106 -0.600482726610E+03 0.26798E+00 0.57537E-01 2839 0.872E-01 0.985E+00
RMM: 107 -0.598910020764E+03 0.15727E+01 -0.12744E+00 2683 0.126E+00 0.123E+01
RMM: 108 -0.596804632867E+03 0.21054E+01 -0.97200E-01 2661 0.152E+00 0.133E+01
RMM: 109 -0.596808431403E+03 -0.37985E-02 0.68566E-01 2879 0.836E-01 0.133E+01
RMM: 110 -0.596848664431E+03 -0.40233E-01 -0.63737E-02 3035 0.528E-01 0.133E+01
RMM: 111 -0.596741765561E+03 0.10690E+00 0.97678E-02 2989 0.499E-01 0.133E+01
RMM: 112 -0.603055867316E+03 -0.63141E+01 -0.12494E+01 2033 0.251E+00 0.110E+01
RMM: 113 -0.603619552727E+03 -0.56369E+00 -0.10989E-01 2671 0.153E+00 0.129E+01
RMM: 114 -0.603657781506E+03 -0.38229E-01 -0.41063E-01 3015 0.672E-01 0.136E+01
RMM: 115 -0.603788946094E+03 -0.13116E+00 0.30134E-02 2924 0.577E-01 0.133E+01
RMM: 116 -0.603836451999E+03 -0.47506E-01 0.63192E-02 2855 0.607E-01 0.150E+01
RMM: 117 -0.604366058399E+03 -0.52961E+00 -0.44228E-01 2723 0.757E-01 0.219E+01
RMM: 118 -0.604324578511E+03 0.41480E-01 0.56472E-02 2725 0.747E-01 0.201E+01
RMM: 119 -0.603976647238E+03 0.34793E+00 -0.67706E-01 2657 0.907E-01 0.168E+01
RMM: 120 -0.603714283726E+03 0.26236E+00 -0.10846E-02 2694 0.748E-01 0.164E+01
RMM: 121 -0.603632898705E+03 0.81385E-01 0.12433E-01 2880 0.442E-01 0.163E+01
RMM: 122 -0.604097943033E+03 -0.46504E+00 -0.53723E-01 2592 0.646E-01 0.183E+01
RMM: 123 -0.604147802263E+03 -0.49859E-01 0.20535E-01 2702 0.521E-01 0.188E+01
RMM: 124 -0.604048325508E+03 0.99477E-01 -0.12487E-01 2756 0.375E-01 0.189E+01
RMM: 125 -0.603686943894E+03 0.36138E+00 -0.48208E-01 2610 0.583E-01 0.188E+01
RMM: 126 -0.603123559506E+03 0.56338E+00 -0.59615E-01 2660 0.784E-01 0.187E+01
RMM: 127 -0.602171426231E+03 0.95213E+00 -0.11400E+00 2502 0.100E+00 0.197E+01
RMM: 128 -0.602090330022E+03 0.81096E-01 0.32119E-01 2615 0.768E-01 0.190E+01
RMM: 129 -0.601755492380E+03 0.33484E+00 -0.17501E-01 2699 0.571E-01 0.186E+01
RMM: 130 -0.601069628725E+03 0.68586E+00 -0.44139E-01 2644 0.744E-01 0.176E+01
RMM: 131 -0.600063888146E+03 0.10057E+01 -0.37884E-01 2693 0.968E-01 0.154E+01
RMM: 132 -0.606576057200E+03 -0.65122E+01 -0.10875E+01 2024 0.297E+00 0.409E+01
RMM: 133 -0.606101526686E+03 0.47453E+00 -0.15736E+00 2595 0.250E+00 0.415E+01
RMM: 134 -0.605545507839E+03 0.55602E+00 0.38697E-01 3009 0.982E-01 0.415E+01
RMM: 135 -0.603853988361E+03 0.16915E+01 -0.46696E-01 3012 0.794E-01 0.332E+01
RMM: 136 -0.603652651619E+03 0.20134E+00 -0.28372E-01 2724 0.868E-01 0.298E+01
RMM: 137 -0.603183294589E+03 0.46936E+00 0.28940E-01 2843 0.106E+00 0.234E+01
RMM: 138 -0.603327417231E+03 -0.14412E+00 0.16180E-01 2960 0.744E-01 0.266E+01
RMM: 139 -0.603515318766E+03 -0.18790E+00 -0.77232E-03 3029 0.539E-01 0.283E+01
RMM: 140 -0.603846298745E+03 -0.33098E+00 -0.10115E-01 3049 0.507E-01 0.294E+01
RMM: 141 -0.604018390224E+03 -0.17209E+00 0.14363E-01 3014 0.464E-01 0.297E+01
RMM: 142 -0.604444145502E+03 -0.42576E+00 0.84792E-03 3060 0.537E-01 0.299E+01
RMM: 143 -0.604423020893E+03 0.21125E-01 0.90260E-02 2586 0.451E-01 0.299E+01
RMM: 144 -0.604404142100E+03 0.18879E-01 -0.46176E-03 3024 0.334E-01 0.299E+01
RMM: 145 -0.604401784895E+03 0.23572E-02 0.55172E-02 3017 0.317E-01 0.299E+01
RMM: 146 -0.604414085180E+03 -0.12300E-01 -0.86305E-02 2995 0.293E-01 0.299E+01
RMM: 147 -0.604307895059E+03 0.10619E+00 0.11025E-01 2866 0.371E-01 0.295E+01
RMM: 148 -0.604299191473E+03 0.87036E-02 0.32190E-02 2936 0.318E-01 0.295E+01
RMM: 149 -0.604313280114E+03 -0.14089E-01 0.47408E-02 2986 0.290E-01 0.295E+01
RMM: 150 -0.604318230046E+03 -0.49499E-02 0.96498E-03 2838 0.271E-01 0.295E+01
RMM: 151 -0.604246242325E+03 0.71988E-01 -0.74754E-02 2728 0.257E-01 0.294E+01
RMM: 152 -0.604322709196E+03 -0.76467E-01 -0.82285E-01 2261 0.741E-01 0.286E+01
RMM: 153 -0.604143255127E+03 0.17945E+00 0.28342E-02 2709 0.641E-01 0.250E+01
RMM: 154 -0.603929506452E+03 0.21375E+00 -0.21017E-01 2609 0.631E-01 0.244E+01
RMM: 155 -0.603536645553E+03 0.39286E+00 -0.14464E-01 2717 0.584E-01 0.208E+01
RMM: 156 -0.603564248364E+03 -0.27603E-01 -0.92208E-02 2613 0.523E-01 0.226E+01
RMM: 157 -0.603453088726E+03 0.11116E+00 0.38344E-02 2679 0.450E-01 0.201E+01
RMM: 158 -0.603445465776E+03 0.76229E-02 0.63578E-02 2979 0.281E-01 0.202E+01
RMM: 159 -0.603447045135E+03 -0.15794E-02 -0.88004E-04 2863 0.240E-01 0.197E+01
RMM: 160 -0.603488951383E+03 -0.41906E-01 0.12550E-01 2987 0.292E-01 0.196E+01
RMM: 161 -0.603504589858E+03 -0.15638E-01 0.25596E-02 2836 0.286E-01 0.189E+01
RMM: 162 -0.603473386851E+03 0.31203E-01 -0.87235E-02 2628 0.311E-01 0.210E+01
RMM: 163 -0.603421856200E+03 0.51531E-01 0.14623E-02 2634 0.307E-01 0.184E+01
RMM: 164 -0.603369521369E+03 0.52335E-01 0.15646E-03 2901 0.235E-01 0.149E+01
RMM: 165 -0.603382262118E+03 -0.12741E-01 -0.66733E-03 2722 0.251E-01 0.146E+01
RMM: 166 -0.603364854241E+03 0.17408E-01 -0.18468E-02 2792 0.266E-01 0.874E+00
RMM: 167 -0.603452747034E+03 -0.87893E-01 -0.58113E-02 2398 0.431E-01 0.151E+01
RMM: 168 -0.603380689096E+03 0.72058E-01 0.19577E-02 2654 0.377E-01 0.126E+01
RMM: 169 -0.603372586160E+03 0.81029E-02 0.37253E-02 2733 0.203E-01 0.117E+01
RMM: 170 -0.603378696542E+03 -0.61104E-02 0.12321E-02 2563 0.175E-01 0.120E+01
RMM: 171 -0.603376719079E+03 0.19775E-02 0.10179E-02 2059 0.151E-01 0.120E+01
RMM: 172 -0.603424906068E+03 -0.48187E-01 -0.16807E-02 2666 0.200E-01 0.163E+01
RMM: 173 -0.603406975689E+03 0.17930E-01 0.36218E-02 2602 0.231E-01 0.168E+01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 36
RMM: 174 -0.603401309194E+03 0.56665E-02 0.19006E-03 2510 0.157E-01 0.169E+01
RMM: 175 -0.603400906321E+03 0.40287E-03 -0.12727E-02 2251 0.127E-01 0.169E+01
RMM: 176 -0.603385368314E+03 0.15538E-01 0.11252E-01 2620 0.187E-01 0.167E+01
RMM: 177 -0.603488339291E+03 -0.10297E+00 -0.26621E-01 2502 0.559E-01 0.173E+01
RMM: 178 -0.603418860628E+03 0.69479E-01 -0.28412E-01 2479 0.716E-01 0.166E+01
RMM: 179 -0.603369118314E+03 0.49742E-01 0.32170E-04 2555 0.302E-01 0.151E+01
RMM: 180 -0.603345870828E+03 0.23247E-01 -0.28454E-02 2782 0.179E-01 0.129E+01
RMM: 181 -0.603344530555E+03 0.13403E-02 -0.11442E-02 2771 0.215E-01 0.831E+00
RMM: 182 -0.603423300932E+03 -0.78770E-01 0.27155E-01 2680 0.343E-01 0.134E+01
RMM: 183 -0.603338449406E+03 0.84852E-01 -0.83071E-02 2271 0.772E-01 0.934E+00
RMM: 184 -0.603345254244E+03 -0.68048E-02 0.13932E-01 2609 0.488E-01 0.109E+01
RMM: 185 -0.603333248459E+03 0.12006E-01 0.65612E-02 2654 0.263E-01 0.100E+01
RMM: 186 -0.603335564429E+03 -0.23160E-02 0.10483E-01 2788 0.236E-01 0.737E+00
RMM: 187 -0.603488714582E+03 -0.15315E+00 -0.13636E-01 2669 0.354E-01 0.136E+01
RMM: 188 -0.603416928014E+03 0.71787E-01 0.52776E-02 2581 0.499E-01 0.997E+00
RMM: 189 -0.603442476508E+03 -0.25548E-01 0.10290E-02 2607 0.240E-01 0.112E+01
RMM: 190 -0.603436988215E+03 0.54883E-02 0.11942E-02 2537 0.148E-01 0.112E+01
RMM: 191 -0.603436920203E+03 0.68012E-04 0.61343E-03 2101 0.122E-01 0.112E+01
RMM: 192 -0.603418365074E+03 0.18555E-01 0.82562E-02 2656 0.215E-01 0.837E+00
RMM: 193 -0.603416459753E+03 0.19053E-02 0.26683E-01 2674 0.342E-01 0.445E+00
RMM: 194 -0.603444723389E+03 -0.28264E-01 0.63047E-02 2635 0.383E-01 0.484E+00
RMM: 195 -0.603464501114E+03 -0.19778E-01 0.54163E-02 2814 0.311E-01 0.404E+00
RMM: 196 -0.603507309994E+03 -0.42809E-01 0.41186E-01 2904 0.413E-01 0.415E+00
RMM: 197 -0.604289411929E+03 -0.78210E+00 -0.43646E-03 2679 0.840E-01 0.204E+01
RMM: 198 -0.604181203877E+03 0.10821E+00 -0.59934E-02 2663 0.781E-01 0.197E+01
RMM: 199 -0.604094672308E+03 0.86532E-01 0.77691E-02 2886 0.370E-01 0.198E+01
RMM: 200 -0.603975146423E+03 0.11953E+00 -0.97397E-03 2962 0.323E-01 0.201E+01
RMM: 201 -0.603864409437E+03 0.11074E+00 0.57226E-02 2975 0.292E-01 0.204E+01
RMM: 202 -0.603729396313E+03 0.13501E+00 -0.53832E-02 2917 0.256E-01 0.196E+01
RMM: 203 -0.603675499268E+03 0.53897E-01 0.37745E-02 2910 0.216E-01 0.189E+01
RMM: 204 -0.603667306109E+03 0.81932E-02 -0.66345E-04 2835 0.193E-01 0.187E+01
RMM: 205 -0.603666367378E+03 0.93873E-03 0.16191E-02 2800 0.172E-01 0.186E+01
WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 16
RMM: 206 -0.603691019754E+03 -0.24652E-01 -0.16941E-02 2756 0.158E-01 0.190E+01
RMM: 207 -0.603747238931E+03 -0.56219E-01 -0.13049E-02 2830 0.249E-01 0.194E+01
RMM: 208 -0.603791234214E+03 -0.43995E-01 0.36988E-02 2802 0.198E-01 0.196E+01
RMM: 209 -0.603806793878E+03 -0.15560E-01 0.19199E-03 2646 0.151E-01 0.197E+01
RMM: 210 -0.603791616500E+03 0.15177E-01 0.10753E-02 2351 0.133E-01 0.196E+01
RMM: 211 -0.603796214313E+03 -0.45978E-02 0.73617E-04 2048 0.123E-01 0.197E+01
RMM: 212 -0.603933715131E+03 -0.13750E+00 0.40144E-01 2759 0.534E-01 0.201E+01
RMM: 213 -0.603917321547E+03 0.16394E-01 0.10082E-01 2596 0.313E-01 0.201E+01
RMM: 214 -0.603905635013E+03 0.11687E-01 0.40471E-02 2795 0.217E-01 0.200E+01
RMM: 215 -0.603911859117E+03 -0.62241E-02 0.10160E-01 2790 0.229E-01 0.201E+01
RMM: 216 -0.603942050787E+03 -0.30192E-01 -0.40465E-02 2706 0.189E-01 0.200E+01
RMM: 217 -0.603879275738E+03 0.62775E-01 0.15195E-01 2893 0.264E-01 0.200E+01
RMM: 218 -0.603818040544E+03 0.61235E-01 0.49819E-02 2785 0.243E-01 0.199E+01
RMM: 219 -0.603659402163E+03 0.15864E+00 -0.74865E-03 3005 0.250E-01 0.193E+01
RMM: 220 -0.603568329519E+03 0.91073E-01 0.11826E-01 2686 0.253E-01 0.185E+01
RMM: 221 -0.603459174461E+03 0.10916E+00 0.82465E-02 3013 0.268E-01 0.157E+01
RMM: 222 -0.603363582812E+03 0.95592E-01 -0.47149E-03 2984 0.309E-01 0.895E+00
RMM: 223 -0.603428826069E+03 -0.65243E-01 -0.96647E-02 2658 0.327E-01 0.132E+01
RMM: 224 -0.603339407228E+03 0.89419E-01 0.10172E-01 2965 0.297E-01 0.427E+00
RMM: 225 -0.603409336993E+03 -0.69930E-01 -0.76510E-02 2598 0.342E-01 0.103E+01
RMM: 226 -0.603358182393E+03 0.51155E-01 0.95733E-02 2782 0.278E-01 0.683E+00
RMM: 227 -0.603395922836E+03 -0.37740E-01 -0.30293E-03 2766 0.242E-01 0.115E+01
RMM: 228 -0.603341075468E+03 0.54847E-01 0.67011E-02 2774 0.258E-01 0.668E+00
RMM: 229 -0.603322026021E+03 0.19049E-01 0.79510E-02 2971 0.257E-01 0.138E+00
RMM: 230 -0.603334642452E+03 -0.12616E-01 -0.12467E-02 2778 0.285E-01 0.177E+00
RMM: 231 -0.603339278219E+03 -0.46358E-02 0.99214E-03 2875 0.241E-01 0.252E+00
RMM: 232 -0.603359003060E+03 -0.19725E-01 0.10574E-02 3022 0.279E-01 0.412E+00
RMM: 233 -0.603350618620E+03 0.83844E-02 0.35985E-02 2702 0.244E-01 0.420E+00
RMM: 234 -0.603344804629E+03 0.58140E-02 0.80278E-03 2834 0.167E-01 0.399E+00
RMM: 235 -0.603338996455E+03 0.58082E-02 -0.15563E-02 2638 0.144E-01 0.350E+00
RMM: 236 -0.603333878112E+03 0.51183E-02 0.20942E-02 2677 0.142E-01 0.362E+00
RMM: 237 -0.603337302453E+03 -0.34243E-02 0.43858E-02 2692 0.150E-01 0.454E+00
RMM: 238 -0.603335332716E+03 0.19697E-02 -0.30266E-03 2645 0.148E-01 0.451E+00
RMM: 239 -0.603333100861E+03 0.22319E-02 0.13150E-02 2098 0.124E-01 0.448E+00
RMM: 240 -0.603332318163E+03 0.78270E-03 0.90079E-04 2101 0.117E-01 0.455E+00
RMM: 241 -0.603330257679E+03 0.20605E-02 0.31467E-02 2641 0.133E-01 0.466E+00
RMM: 242 -0.603328533619E+03 0.17241E-02 0.34643E-02 2635 0.147E-01 0.467E+00
RMM: 243 -0.603327643025E+03 0.89059E-03 -0.13989E-03 2484 0.128E-01 0.467E+00
RMM: 244 -0.603326821596E+03 0.82143E-03 0.22405E-02 2245 0.120E-01 0.472E+00
RMM: 245 -0.603328491711E+03 -0.16701E-02 0.20616E-02 2633 0.127E-01 0.484E+00
RMM: 246 -0.603328965846E+03 -0.47414E-03 0.39913E-02 2617 0.141E-01 0.487E+00
RMM: 247 -0.603345107694E+03 -0.16142E-01 0.51827E-02 2881 0.172E-01 0.533E+00
RMM: 248 -0.603346290453E+03 -0.11828E-02 0.17373E-02 2645 0.161E-01 0.539E+00
RMM: 249 -0.603346922575E+03 -0.63212E-03 0.38733E-02 2618 0.148E-01 0.542E+00
RMM: 250 -0.603347885674E+03 -0.96310E-03 0.12967E-02 2538 0.142E-01 0.540E+00
RMM: 251 -0.603349230596E+03 -0.13449E-02 0.34799E-02 2541 0.143E-01 0.538E+00
RMM: 252 -0.603371343303E+03 -0.22113E-01 0.16706E-01 2966 0.256E-01 0.530E+00
RMM: 253 -0.603370230611E+03 0.11127E-02 -0.34004E-02 2651 0.203E-01 0.512E+00
RMM: 254 -0.603364386476E+03 0.58441E-02 0.38262E-02 2594 0.161E-01 0.508E+00
RMM: 255 -0.603367730827E+03 -0.33444E-02 0.41704E-02 2670 0.168E-01 0.505E+00
RMM: 256 -0.603366550224E+03 0.11806E-02 0.60201E-03 2261 0.148E-01 0.504E+00
RMM: 257 -0.603359906425E+03 0.66438E-02 -0.26214E-02 2330 0.135E-01 0.510E+00
RMM: 258 -0.603354906385E+03 0.50000E-02 0.22787E-02 2009 0.131E-01 0.512E+00
RMM: 259 -0.603353571685E+03 0.13347E-02 -0.83922E-03 1943 0.123E-01 0.512E+00
RMM: 260 -0.603352009652E+03 0.15620E-02 0.25171E-02 1783 0.121E-01 0.511E+00
RMM: 261 -0.603349661105E+03 0.23485E-02 -0.26316E-02 2094 0.114E-01 0.513E+00
RMM: 262 -0.603341910295E+03 0.77508E-02 -0.23984E-02 2535 0.116E-01 0.517E+00
RMM: 263 -0.603338836201E+03 0.30741E-02 -0.21231E-03 2227 0.106E-01 0.517E+00
RMM: 264 -0.603337129365E+03 0.17068E-02 0.62593E-04 1852 0.962E-02 0.516E+00
RMM: 265 -0.603336766185E+03 0.36318E-03 0.11283E-02 1622 0.946E-02 0.516E+00
RMM: 266 -0.603335844253E+03 0.92193E-03 -0.10770E-03 1586 0.886E-02 0.517E+00
RMM: 267 -0.603335727834E+03 0.11642E-03 -0.10334E-02 1892 0.911E-02 0.523E+00
RMM: 268 -0.603333805216E+03 0.19226E-02 0.24599E-03 1760 0.880E-02 0.522E+00
RMM: 269 -0.603333056047E+03 0.74917E-03 0.46978E-03 1585 0.831E-02 0.522E+00
RMM: 270 -0.603332505786E+03 0.55026E-03 0.31802E-03 1557 0.810E-02 0.522E+00
RMM: 271 -0.603332532735E+03 -0.26948E-04 0.17748E-02 1556 0.819E-02 0.523E+00
RMM: 272 -0.603330839380E+03 0.16934E-02 -0.20416E-02 2411 0.132E-01 0.594E+00
RMM: 273 -0.603327443225E+03 0.33962E-02 0.11109E-01 2622 0.150E-01 0.585E+00
RMM: 274 -0.603326874588E+03 0.56864E-03 -0.21583E-02 2333 0.115E-01 0.585E+00
RMM: 275 -0.603327548809E+03 -0.67422E-03 0.43061E-02 2268 0.108E-01 0.584E+00
RMM: 276 -0.603329461530E+03 -0.19127E-02 -0.24724E-03 1884 0.101E-01 0.582E+00
RMM: 277 -0.603344712204E+03 -0.15251E-01 0.44690E-02 2820 0.174E-01 0.568E+00
RMM: 278 -0.603341969618E+03 0.27426E-02 0.18810E-02 2484 0.136E-01 0.560E+00
RMM: 279 -0.603340116569E+03 0.18530E-02 0.27570E-02 1949 0.108E-01 0.560E+00
RMM: 280 -0.603340544549E+03 -0.42798E-03 0.33387E-02 2649 0.122E-01 0.556E+00
RMM: 281 -0.603339202751E+03 0.13418E-02 0.32851E-03 1875 0.107E-01 0.556E+00
RMM: 282 -0.603313354013E+03 0.25849E-01 -0.15237E-01 2490 0.253E-01 0.616E+00
RMM: 283 -0.603304031062E+03 0.93230E-02 0.73293E-02 2455 0.174E-01 0.613E+00
RMM: 284 -0.603315847952E+03 -0.11817E-01 0.49846E-02 2276 0.138E-01 0.619E+00
RMM: 285 -0.603324297580E+03 -0.84496E-02 0.14686E-01 2785 0.196E-01 0.592E+00
RMM: 286 -0.603322088639E+03 0.22089E-02 0.17750E-01 2928 0.192E-01 0.572E+00
RMM: 287 -0.603284394574E+03 0.37694E-01 -0.20801E-01 2348 0.534E-01 0.667E+00
RMM: 288 -0.603269207937E+03 0.15187E-01 0.22190E-01 2554 0.308E-01 0.708E+00
RMM: 289 -0.603260496293E+03 0.87116E-02 0.17674E-02 2728 0.183E-01 0.703E+00
RMM: 290 -0.603339353177E+03 -0.78857E-01 0.16170E-01 2720 0.680E-01 0.467E+00
RMM: 291 -0.603175086128E+03 0.16427E+00 0.23278E+00 2881 0.671E-01 0.367E+00
RMM: 292 -0.603517718019E+03 -0.34263E+00 0.20318E-01 2997 0.207E+00 0.129E+01
RMM: 293 -0.603199293818E+03 0.31842E+00 -0.60145E-01 2695 0.120E+00 0.582E+00
RMM: 294 -0.603094643449E+03 0.10465E+00 0.27196E-01 3007 0.771E-01 0.231E+00
RMM: 295 -0.603086890582E+03 0.77529E-02 0.52644E-02 2761 0.575E-01 0.204E+00
RMM: 296 -0.603123887951E+03 -0.36997E-01 -0.30958E-01 3056 0.432E-01 0.272E+00
RMM: 297 -0.602859737365E+03 0.26415E+00 0.17199E+00 2956 0.803E-01 0.496E+00
RMM: 298 -0.602883326455E+03 -0.23589E-01 -0.12041E-01 2806 0.512E-01 0.323E+00
RMM: 299 -0.602754416518E+03 0.12891E+00 0.96378E-01 3022 0.439E-01 0.387E+00
RMM: 300 -0.602731243727E+03 0.23173E-01 0.14927E-01 3009 0.382E-01 0.400E+00
RMM: 301 -0.602766030442E+03 -0.34787E-01 -0.11380E-01 3008 0.363E-01 0.323E+00
RMM: 302 -0.602372777047E+03 0.39325E+00 0.27621E+00 2986 0.672E-01 0.712E+00
RMM: 303 -0.602292543471E+03 0.80234E-01 0.43952E-01 2805 0.558E-01 0.725E+00
RMM: 304 -0.602238200448E+03 0.54343E-01 0.36178E-01 3012 0.421E-01 0.744E+00
RMM: 305 -0.602411624421E+03 -0.17342E+00 -0.89053E-01 2823 0.410E-01 0.527E+00
RMM: 306 -0.602448686582E+03 -0.37062E-01 0.10028E-02 2791 0.383E-01 0.475E+00
RMM: 307 -0.602444515104E+03 0.41715E-02 -0.49100E-02 3004 0.382E-01 0.461E+00
RMM: 308 -0.602470959606E+03 -0.26445E-01 -0.20540E-02 2875 0.352E-01 0.460E+00
RMM: 309 -0.602440302741E+03 0.30657E-01 0.17885E-01 2908 0.302E-01 0.470E+00
RMM: 310 -0.602408470860E+03 0.31832E-01 0.18243E-01 2949 0.324E-01 0.480E+00
RMM: 311 -0.602383440313E+03 0.25031E-01 0.17574E-01 2849 0.312E-01 0.492E+00
RMM: 312 -0.602144137064E+03 0.23930E+00 0.72742E-01 2668 0.623E-01 0.768E+00
Application 1909964 exit codes: 143
Application 1909964 resources: utime ~12982s, stime ~81s



regards
kgan

[admin]

the geometry extrapolated for the second step seems to be unreasonable.
please try to do the following
1) increase the precision required for the electronic convergence for each step (PREC=1e-6 for example)
2) decrease POTIM (default is 0.5) to some smaller value such that the step width is reduced. (eg to 0.2)
3) choose a different electronic convergence algorithm (ALGO), eg Normal or Fast (you chose very fast)