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 found WAVECAR, reading the header POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID reading WAVECAR the WAVECAR file was read successfully initial charge from wavefunction entering main loop N E dE d eps ncg rms ort gam= 0.000 g(H,U,f)= 0.471E+00 0.999E-01 0.991E-16 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00 SDA: 1 -0.411154358982E+02 -0.41115E+02 -0.22830E+00 200 0.571E+00 0.000E+00 gam= 0.382 g(H,U,f)= 0.170E+00 0.599E-01 0.475E-11 ort(H,U,f) = 0.114E+00 0.690E-01 0.662E-11 DMP: 2 -0.412658205902E+02 -0.15038E+00 -0.11986E+00 200 0.230E+00 0.183E+00 gam= 0.382 g(H,U,f)= 0.458E-01 0.277E-01 0.841E-14 ort(H,U,f) = 0.517E-01 0.523E-01 0.174E-13 DMP: 3 -0.413460448874E+02 -0.80224E-01 -0.45290E-01 200 0.735E-01 0.104E+00 gam= 0.382 g(H,U,f)= 0.123E-01 0.144E-01 0.412E-12 ort(H,U,f) = 0.101E-01 0.317E-01 0.928E-12 DMP: 4 -0.413769139049E+02 -0.30869E-01 -0.17082E-01 200 0.267E-01 0.418E-01 gam= 0.382 g(H,U,f)= 0.751E-02 0.727E-02 0.274E-16 ort(H,U,f) = 0.443E-03 0.177E-01 0.726E-16 DMP: 5 -0.413890437790E+02 -0.12130E-01 -0.86828E-02 200 0.148E-01 0.181E-01 gam= 0.382 g(H,U,f)= 0.227E-02 0.318E-02 0.507E-17 ort(H,U,f) = 0.104E-02 0.874E-02 0.165E-16 DMP: 6 -0.413953102103E+02 -0.62664E-02 -0.36748E-02 200 0.545E-02 0.978E-02 gam= 0.382 g(H,U,f)= 0.121E-02 0.149E-02 0.284E-14 ort(H,U,f) = 0.908E-03 0.429E-02 0.102E-13 DMP: 7 -0.413981761975E+02 -0.28660E-02 -0.18720E-02 200 0.269E-02 0.520E-02 gam= 0.382 g(H,U,f)= 0.420E-03 0.718E-03 0.183E-18 ort(H,U,f) = 0.376E-03 0.213E-02 0.648E-18 DMP: 8 -0.413996060970E+02 -0.14299E-02 -0.83779E-03 200 0.114E-02 0.250E-02 gam= 0.382 g(H,U,f)= 0.180E-03 0.333E-03 0.207E-17 ort(H,U,f) = 0.243E-03 0.102E-02 0.166E-17 DMP: 9 -0.414002706275E+02 -0.66453E-03 -0.39862E-03 200 0.513E-03 0.127E-02 gam= 0.382 g(H,U,f)= 0.821E-04 0.154E-03 0.428E-13 ort(H,U,f) = 0.100E-03 0.483E-03 0.182E-12 DMP: 10 -0.414005805082E+02 -0.30988E-03 -0.18355E-03 200 0.236E-03 0.584E-03 gam= 0.382 g(H,U,f)= 0.287E-04 0.737E-04 0.389E-14 ort(H,U,f) = 0.493E-04 0.233E-03 0.174E-13 DMP: 11 -0.414007253607E+02 -0.14485E-03 -0.84069E-04 200 0.102E-03 0.282E-03 gam= 0.382 g(H,U,f)= 0.115E-04 0.351E-04 0.107E-14 ort(H,U,f) = 0.176E-04 0.111E-03 0.466E-14 DMP: 12 -0.414007910389E+02 -0.65678E-04 -0.38325E-04 200 0.465E-04 0.129E-03 gam= 0.382 g(H,U,f)= 0.473E-05 0.162E-04 0.405E-15 ort(H,U,f) = 0.652E-05 0.525E-04 0.195E-14 DMP: 13 -0.414008208276E+02 -0.29789E-04 -0.17409E-04 200 0.210E-04 0.590E-04 gam= 0.382 g(H,U,f)= 0.153E-05 0.763E-05 0.174E-15 ort(H,U,f) = 0.238E-05 0.248E-04 0.974E-15 DMP: 14 -0.414008346507E+02 -0.13823E-04 -0.78154E-05 200 0.916E-05 0.272E-04 gam= 0.382 g(H,U,f)= 0.659E-06 0.360E-05 0.106E-15 ort(H,U,f) = 0.782E-06 0.117E-04 0.593E-15 DMP: 15 -0.414008407262E+02 -0.60755E-05 -0.36103E-05 200 0.425E-05 0.125E-04 final diagonalization 1 F= -.41400841E+02 E0= -.41400841E+02 d E =-.123654E-12 writing wavefunctions