Running VASP on 48 cores on 1 nodes: Using executable /share/apps/medea/MD/TaskServer/Tools/vasp5.4.4/Linux-x86_64/vasp_std On nodes cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local cn-mfs-9-5.local running on 48 total cores distrk: each k-point on 48 cores, 1 groups distr: one band on 6 cores, 8 groups using from now: INCAR vasp.5.4.4.18Apr17-6-g9f103f2a35 (build May 12 2020 04:58:55) complex MD_VERSION_INFO: Compiled 2020-05-12T11:58:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/wwolf/vasp-gpu5.4.4/13047/x86_64/src/src/build/std from svn 13047 This VASP executable licensed from Materials Design, Inc. POSCAR found type information on POSCAR Ti O POSCAR found : 2 types and 48 ions scaLAPACK is switched off ----------------------------------------------------------------------------- | | | ADVICE TO THIS USER RUNNING 'VASP/VAMP' (HEAR YOUR MASTER'S VOICE ...): | | | | You have a (more or less) 'large supercell' and for larger cells | | it might be more efficient to use real space projection opertators | | So try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.) | | | ----------------------------------------------------------------------------- LDA part: xc-table for Pade appr. of Perdew found WAVECAR, reading the header number of bands has changed, file: 184 present: 232 trying to continue reading WAVECAR, but it might fail number of k-points has changed, file: 18 present: 63 trying to continue reading WAVECAR, but it might fail WAVECAR: different cutoff or change in lattice found POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... reading WAVECAR random initialization beyond band 185 the WAVECAR file was read successfully augmentation electrons 0.190024568354607 soft electrons 0.000000000000000E+000 augmentation electrons 0.190024568354607 soft electrons 0.000000000000000E+000 augmentation electrons 0.190024568354607 soft electrons 0.000000000000000E+000 augmentation electrons 0.190024568354607 soft electrons 0.000000000000000E+000 augmentation electrons 0.190024568354607 soft electrons 0.000000000000000E+000 augmentation electrons 0.190024568354607 soft electrons 0.000000000000000E+000 augmentation electrons 0.190024568354607 soft electrons 0.000000000000000E+000 augmentation electrons 0.190024568354607 soft electrons 0.000000000000000E+000 augmentation electrons 0.190024568354607 soft electrons 0.000000000000000E+000 augmentation electrons 0.190024568354607 soft electrons 0.000000000000000E+000 augmentation electrons 0.190024568354607 soft 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242.518224319455 soft electrons 0.000000000000000E+000 augmentation electrons 242.518224319455 soft electrons 0.000000000000000E+000 augmentation electrons 242.518224319455 soft electrons 0.000000000000000E+000 augmentation electrons 242.518224319455 soft electrons 0.000000000000000E+000 augmentation electrons 242.518224319455 soft electrons 0.000000000000000E+000 augmentation electrons 242.518224319455 soft electrons 0.000000000000000E+000 augmentation electrons 242.518224319455 soft electrons 0.000000000000000E+000 augmentation electrons 242.518224319455 soft electrons 0.000000000000000E+000 augmentation electrons 242.518224319455 augmentation electrons 242.518224319455 soft electrons 0.000000000000000E+000 augmentation electrons 242.518224319455 soft electrons 0.000000000000000E+000 augmentation electrons 242.518224319455 soft electrons 0.000000000000000E+000 augmentation electrons 242.518224319455 soft electrons 0.000000000000000E+000 augmentation electrons 242.518224319455 soft 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electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 total electrons 242.518224319455 WARNING: dimensions on CHGCAR file are different entering main loop N E dE d eps ncg rms rms(c) DAV: 1 0.133380095671E+04 0.13338E+04 -0.17439E+04100264 0.167E+02 0.109E+02 RMM: 2 -0.151537018828E+02 -0.13490E+04 -0.13688E+04104347 0.364E+02 0.356E+01 RMM: 3 -0.160155489850E+03 -0.14500E+03 -0.27665E+03102144 0.115E+02 0.116E+01 RMM: 4 -0.223920719711E+03 -0.63765E+02 -0.10257E+03105806 0.531E+01 0.853E+00 RMM: 5 -0.272252954930E+03 -0.48332E+02 -0.58914E+02110575 0.305E+01 0.967E+00 RMM: 6 -0.296397678693E+03 -0.24145E+02 -0.26417E+02112336 0.183E+01 0.145E+01 RMM: 7 -0.306743669790E+03 -0.10346E+02 -0.10722E+02113936 0.111E+01 0.189E+01 RMM: 8 -0.310865079531E+03 -0.41214E+01 -0.35769E+01113849 0.692E+00 0.235E+01 RMM: 9 -0.313321476231E+03 -0.24564E+01 -0.13728E+01114120 0.426E+00 0.273E+01 RMM: 10 -0.314940658063E+03 -0.16192E+01 -0.66402E+00114419 0.280E+00 0.306E+01 RMM: 11 -0.317312257772E+03 -0.23716E+01 -0.44145E+00110618 0.285E+00 0.357E+01 RMM: 12 -0.316909738528E+03 0.40252E+00 -0.13476E+00106925 0.122E+00 0.348E+01 RMM: 13 -0.319088793616E+03 -0.21791E+01 -0.14103E+00103243 0.200E+00 0.386E+01 RMM: 14 -0.315190105561E+03 0.38987E+01 -0.32681E+00 99609 0.363E+00 0.305E+01 RMM: 15 -0.310984558364E+03 0.42055E+01 -0.14148E+01 92259 0.761E+00 0.146E+01 RMM: 16 -0.310533715759E+03 0.45084E+00 -0.31879E+00103463 0.392E+00 0.831E+00 RMM: 17 -0.310504083565E+03 0.29632E-01 -0.97238E-01104270 0.170E+00 0.568E+00 RMM: 18 -0.310554580552E+03 -0.50497E-01 -0.63953E-01104856 0.770E-01 0.457E+00 RMM: 19 -0.310619847243E+03 -0.65267E-01 -0.67034E-01 97548 0.976E-01 0.229E+00 RMM: 20 -0.310737077110E+03 -0.11723E+00 -0.13396E+00 94277 0.220E+00 0.259E+00 RMM: 21 -0.310713121697E+03 0.23955E-01 -0.12515E-01 91466 0.579E-01 0.237E+00 RMM: 22 -0.310680436384E+03 0.32685E-01 -0.27297E-01 90614 0.977E-01 0.528E-01 RMM: 23 -0.310684123709E+03 -0.36873E-02 -0.28817E-02 88078 0.339E-01 0.723E-01 RMM: 24 -0.310690952902E+03 -0.68292E-02 -0.45302E-02 98435 0.208E-01 0.723E-01 RMM: 25 -0.310690773289E+03 0.17961E-03 -0.12097E-01 92058 0.641E-01 0.495E-01 RMM: 26 -0.310689900402E+03 0.87289E-03 -0.24674E-02 88579 0.254E-01 0.226E-01 RMM: 27 -0.310692292521E+03 -0.23921E-02 -0.30245E-02 91120 0.188E-01 0.924E-02 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 25 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 23 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 25 RMM: 28 -0.310693611023E+03 -0.13185E-02 -0.17005E-02 91387 0.919E-02 0.907E-02 RMM: 29 -0.310695306852E+03 -0.16958E-02 -0.16508E-02 97810 0.764E-02 0.122E-01 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 19 RMM: 30 -0.310696703961E+03 -0.13971E-02 -0.14581E-02 87605 0.678E-02 0.250E-02 RMM: 31 -0.310698073169E+03 -0.13692E-02 -0.12925E-02 87466 0.466E-02 0.305E-02 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 19 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13 RMM: 32 -0.310699395920E+03 -0.13228E-02 -0.12375E-02 75680 0.340E-02 0.527E-02 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 10 RMM: 33 -0.310700561106E+03 -0.11652E-02 -0.11447E-02 83055 0.450E-02 0.760E-02 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 26 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 10 RMM: 34 -0.310701602324E+03 -0.10412E-02 -0.10284E-02 71922 0.317E-02 0.694E-02 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13 RMM: 35 -0.310702579835E+03 -0.97751E-03 -0.96738E-03 72480 0.286E-02 0.718E-02 RMM: 36 -0.310703569878E+03 -0.99004E-03 -0.93772E-03 56688 0.248E-02 0.102E-01 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 15 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 13 RMM: 37 -0.310704440367E+03 -0.87049E-03 -0.86984E-03 69119 0.291E-02 0.107E-01 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 18 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 25 RMM: 38 -0.310705313508E+03 -0.87314E-03 -0.84728E-03 54796 0.228E-02 0.126E-01 RMM: 39 -0.310706163861E+03 -0.85035E-03 -0.81824E-03 51045 0.209E-02 0.145E-01 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 18 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 23 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14 RMM: 40 -0.310706915944E+03 -0.75208E-03 -0.78712E-03 81731 0.322E-02 0.138E-01 RMM: 41 -0.310707699409E+03 -0.78347E-03 -0.76904E-03 55174 0.228E-02 0.152E-01 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 18 RMM: 42 -0.310708482369E+03 -0.78296E-03 -0.76137E-03 60266 0.229E-02 0.170E-01 RMM: 43 -0.310709269245E+03 -0.78688E-03 -0.74953E-03 53807 0.210E-02 0.190E-01 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 22 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 6 RMM: 44 -0.310710017699E+03 -0.74845E-03 -0.74278E-03 62711 0.234E-02 0.202E-01 RMM: 45 -0.310710794389E+03 -0.77669E-03 -0.74255E-03 54371 0.212E-02 0.222E-01 RMM: 46 -0.310711577889E+03 -0.78350E-03 -0.74541E-03 52231 0.199E-02 0.243E-01 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 18 RMM: 47 -0.310712334296E+03 -0.75641E-03 -0.73558E-03 58505 0.223E-02 0.260E-01 RMM: 48 -0.310713113859E+03 -0.77956E-03 -0.74096E-03 55546 0.210E-02 0.281E-01 WARNING in EDDRMM: call to ZHEGV failed, returncode = 8 4 25 RMM: 49 -0.310713908700E+03 -0.79484E-03 -0.75077E-03 50987 0.201E-02 0.303E-01 RMM: 50 -0.310714709251E+03 -0.80055E-03 -0.75397E-03 51155 0.203E-02 0.326E-01 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14 RMM: 51 -0.310715520090E+03 -0.81084E-03 -0.76174E-03 49492 0.202E-02 0.349E-01 RMM: 52 -0.310716338864E+03 -0.81877E-03 -0.77239E-03 49366 0.203E-02 0.373E-01 RMM: 53 -0.310717163829E+03 -0.82497E-03 -0.77901E-03 48620 0.202E-02 0.396E-01 RMM: 54 -0.310718000535E+03 -0.83671E-03 -0.78716E-03 47506 0.200E-02 0.420E-01 RMM: 55 -0.310718840499E+03 -0.83996E-03 -0.79268E-03 48103 0.202E-02 0.445E-01 RMM: 56 -0.310719692811E+03 -0.85231E-03 -0.80242E-03 47320 0.200E-02 0.469E-01 RMM: 57 -0.310720534736E+03 -0.84193E-03 -0.80583E-03 54218 0.203E-02 0.494E-01 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 14 RMM: 58 -0.310721404262E+03 -0.86953E-03 -0.81623E-03 49394 0.203E-02 0.519E-01 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 23 RMM: 59 -0.310722270006E+03 -0.86574E-03 -0.81693E-03 48862 0.204E-02 0.545E-01 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 16 WARNING in EDDRMM: call to ZHEGV failed, returncode = 6 3 23 RMM: 60 -0.310723166479E+03 -0.89647E-03 -0.83210E-03 49232 0.201E-02 1 F= -.32133199E+03 E0= -.32132561E+03 d E =-.127576E-01 mag= 0.2428 augmentation electrons 77.9015269177685 soft electrons 306.297466628881 augmentation electrons 77.9015269177685 soft electrons 306.297466628881 augmentation electrons 77.9015269177685 soft electrons 306.297466628881 augmentation electrons 77.9015269177685 soft electrons 306.297466628881 augmentation electrons 77.9015269177685 soft electrons 306.297466628881 augmentation electrons 77.9015269177685 soft electrons 306.297466628881 augmentation electrons 77.9015269177685 soft electrons 306.297466628881 augmentation electrons 77.9015269177685 soft electrons 306.297466628881 augmentation electrons 77.9015269177685 soft electrons 306.297466628881 augmentation electrons 77.9015269177685 soft electrons 306.297466628881 augmentation electrons 77.9015269177685 soft electrons 306.297466628881 augmentation electrons 77.9015269177685 soft electrons 306.297466628881 augmentation electrons 77.9015269177685 soft electrons 306.297466628881 augmentation electrons 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