Running VASP on 60 cores : Using executable /home/medea/MD/TaskServer/Tools/vasp6.3.1/Linux-x86_64/vasp_std running on 60 total cores distrk: each k-point on 60 cores, 1 groups distr: one band on 6 cores, 10 groups vasp.6.3.1 04May22 (build Jun 24 2022 14:24:36) complex MD_VERSION_INFO: Compiled 2022-06-24T12:52:24-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.1/17134/x86_64/src/src/build/std from svn 17134 This VASP executable licensed from Materials Design, Inc. POSCAR found : 4 types and 10 ions scaLAPACK is switched off LDA part: xc-table for Pade appr. of Perdew POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID WAVECAR not read charge-density read from file: (Cs2AgInCl6)4 WARNING: random wavefunctions but no delay for mixing, default for NELMDL entering main loop N E dE d eps ncg rms ort DAV: 1 0.792953060612E+03 0.79295E+03 -0.24001E+04 2150 0.955E+02 DAV: 2 0.160305404145E+03 -0.63265E+03 -0.60892E+03 2150 0.315E+02 DAV: 3 0.609392350768E+00 -0.15970E+03 -0.15707E+03 2150 0.167E+02 DAV: 4 -0.269293279996E+02 -0.27539E+02 -0.27330E+02 2150 0.691E+01 DAV: 5 -0.308876403011E+02 -0.39583E+01 -0.39144E+01 2150 0.236E+01 gam= 0.000 g(H,U,f)= 0.207E+01 0.533E-02-0.567E-06 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00 SDA: 6 -0.308639567494E+02 0.23684E-01 -0.82956E+00 2150 0.207E+01 0.000E+00 gam= 0.382 g(H,U,f)= 0.562E+00 0.462E-02 0.136E-05 ort(H,U,f) = 0.923E+00-0.124E-02 0.111E-05 DMP: 7 -0.314636551515E+02 -0.59970E+00 -0.36770E+00 2150 0.567E+00 0.922E+00 gam= 0.382 g(H,U,f)= 0.141E+00 0.874E-02 0.201E-05 ort(H,U,f) = 0.221E+00 0.542E-02 0.240E-05 DMP: 8 -0.316948202535E+02 -0.23117E+00 -0.94342E-01 2150 0.149E+00 0.226E+00 gam= 0.382 g(H,U,f)= 0.704E-01 0.617E-02 0.271E-05 ort(H,U,f) = 0.225E-01 0.896E-02 0.375E-05 DMP: 9 -0.317501025637E+02 -0.55282E-01 -0.35436E-01 2150 0.766E-01 0.315E-01 gam= 0.382 g(H,U,f)= 0.376E-01 0.375E-02 0.203E-05 ort(H,U,f) = 0.271E-01 0.755E-02 0.384E-05 DMP: 10 -0.317755691830E+02 -0.25467E-01 -0.21853E-01 2150 0.414E-01 0.347E-01 gam= 0.382 g(H,U,f)= 0.124E-01 0.207E-02 0.117E-05 ort(H,U,f) = 0.181E-01 0.499E-02 0.275E-05 DMP: 11 -0.317914043074E+02 -0.15835E-01 -0.93102E-02 2150 0.145E-01 0.231E-01 gam= 0.382 g(H,U,f)= 0.423E-02 0.110E-02 0.602E-06 ort(H,U,f) = 0.587E-02 0.295E-02 0.164E-05 DMP: 12 -0.317979218105E+02 -0.65175E-02 -0.34829E-02 2150 0.534E-02 0.883E-02 gam= 0.382 g(H,U,f)= 0.151E-02 0.533E-03 0.302E-06 ort(H,U,f) = 0.171E-02 0.158E-02 0.886E-06 DMP: 13 -0.318003505011E+02 -0.24287E-02 -0.13205E-02 2150 0.204E-02 0.330E-02 gam= 0.382 g(H,U,f)= 0.560E-03 0.245E-03 0.140E-06 ort(H,U,f) = 0.517E-03 0.784E-03 0.442E-06 DMP: 14 -0.318012767027E+02 -0.92620E-03 -0.52059E-03 2150 0.804E-03 0.130E-02 gam= 0.382 g(H,U,f)= 0.232E-03 0.104E-03 0.595E-07 ort(H,U,f) = 0.163E-03 0.360E-03 0.203E-06 DMP: 15 -0.318016425409E+02 -0.36584E-03 -0.21483E-03 2150 0.337E-03 0.524E-03 gam= 0.382 g(H,U,f)= 0.991E-04 0.428E-04 0.238E-07 ort(H,U,f) = 0.915E-04 0.156E-03 0.871E-07 DMP: 16 -0.318018005475E+02 -0.15801E-03 -0.94613E-04 2150 0.142E-03 0.248E-03 gam= 0.382 g(H,U,f)= 0.346E-04 0.163E-04 0.919E-08 ort(H,U,f) = 0.397E-04 0.638E-04 0.356E-07 DMP: 17 -0.318018696999E+02 -0.69152E-04 -0.36182E-04 2150 0.509E-04 0.104E-03 gam= 0.382 g(H,U,f)= 0.160E-04 0.596E-05 0.337E-08 ort(H,U,f) = 0.158E-04 0.247E-04 0.138E-07 DMP: 18 -0.318018962647E+02 -0.26565E-04 -0.14961E-04 2150 0.220E-04 0.405E-04 gam= 0.382 g(H,U,f)= 0.728E-05 0.203E-05 0.117E-08 ort(H,U,f) = 0.890E-05 0.901E-05 0.510E-08 DMP: 19 -0.318019071456E+02 -0.10881E-04 -0.64627E-05 2150 0.931E-05 0.179E-04 gam= 0.382 g(H,U,f)= 0.341E-05 0.665E-06 0.387E-09 ort(H,U,f) = 0.508E-05 0.311E-05 0.180E-08 DMP: 20 -0.318019118391E+02 -0.46935E-05 -0.28829E-05 2150 0.408E-05 0.820E-05 final diagonalization 1 F= -.31801912E+02 E0= -.31803112E+02 d E =0.360028E-02 writing wavefunctions