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-01-0.182E-04 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00 SDA: 1 -0.411056867734E+02 -0.41106E+02 -0.22828E+00 2150 0.571E+00 0.000E+00 gam= 0.382 g(H,U,f)= 0.170E+00 0.598E-01-0.711E-05 ort(H,U,f) = 0.115E+00 0.688E-01-0.945E-05 DMP: 2 -0.412561082582E+02 -0.15042E+00 -0.11987E+00 2150 0.230E+00 0.184E+00 gam= 0.382 g(H,U,f)= 0.459E-01 0.276E-01-0.243E-05 ort(H,U,f) = 0.517E-01 0.521E-01-0.535E-05 DMP: 3 -0.413362952208E+02 -0.80187E-01 -0.45260E-01 2150 0.735E-01 0.104E+00 gam= 0.382 g(H,U,f)= 0.123E-01 0.144E-01-0.110E-05 ort(H,U,f) = 0.101E-01 0.316E-01-0.265E-05 DMP: 4 -0.413671456141E+02 -0.30850E-01 -0.17067E-01 2150 0.267E-01 0.418E-01 gam= 0.382 g(H,U,f)= 0.750E-02 0.726E-02-0.439E-06 ort(H,U,f) = 0.442E-03 0.176E-01-0.121E-05 DMP: 5 -0.413792579341E+02 -0.12112E-01 -0.86667E-02 2150 0.148E-01 0.181E-01 gam= 0.382 g(H,U,f)= 0.227E-02 0.318E-02-0.125E-06 ort(H,U,f) = 0.102E-02 0.872E-02-0.449E-06 DMP: 6 -0.413855079205E+02 -0.62500E-02 -0.36672E-02 2150 0.545E-02 0.974E-02 gam= 0.382 g(H,U,f)= 0.120E-02 0.149E-02-0.350E-07 ort(H,U,f) = 0.904E-03 0.428E-02-0.156E-06 DMP: 7 -0.413883662473E+02 -0.28583E-02 -0.18677E-02 2150 0.269E-02 0.519E-02 gam= 0.382 g(H,U,f)= 0.422E-03 0.718E-03-0.718E-08 ort(H,U,f) = 0.370E-03 0.212E-02-0.519E-07 DMP: 8 -0.413897909308E+02 -0.14247E-02 -0.83672E-03 2150 0.114E-02 0.249E-02 gam= 0.382 g(H,U,f)= 0.178E-03 0.333E-03 0.443E-08 ort(H,U,f) = 0.242E-03 0.102E-02-0.823E-08 DMP: 9 -0.413904538532E+02 -0.66292E-03 -0.39794E-03 2150 0.512E-03 0.127E-02 gam= 0.382 g(H,U,f)= 0.818E-04 0.154E-03 0.769E-08 ort(H,U,f) = 0.995E-04 0.484E-03 0.824E-08 DMP: 10 -0.413907632233E+02 -0.30937E-03 -0.18350E-03 2150 0.236E-03 0.583E-03 gam= 0.382 g(H,U,f)= 0.285E-04 0.738E-04 0.761E-08 ort(H,U,f) = 0.491E-04 0.233E-03 0.121E-07 DMP: 11 -0.413909082016E+02 -0.14498E-03 -0.84032E-04 2150 0.102E-03 0.282E-03 gam= 0.382 g(H,U,f)= 0.113E-04 0.351E-04 0.674E-08 ort(H,U,f) = 0.176E-04 0.112E-03 0.119E-07 DMP: 12 -0.413909738850E+02 -0.65683E-04 -0.38297E-04 2150 0.464E-04 0.129E-03 gam= 0.382 g(H,U,f)= 0.469E-05 0.163E-04 0.556E-08 ort(H,U,f) = 0.638E-05 0.526E-04 0.104E-07 DMP: 13 -0.413910035343E+02 -0.29649E-04 -0.17410E-04 2150 0.210E-04 0.590E-04 gam= 0.382 g(H,U,f)= 0.150E-05 0.766E-05 0.443E-08 ort(H,U,f) = 0.232E-05 0.249E-04 0.857E-08 DMP: 14 -0.413910172750E+02 -0.13741E-04 -0.78240E-05 2150 0.917E-05 0.272E-04 gam= 0.382 g(H,U,f)= 0.664E-06 0.361E-05 0.351E-08 ort(H,U,f) = 0.798E-06 0.117E-04 0.688E-08 DMP: 15 -0.413910233457E+02 -0.60706E-05 -0.36281E-05 2150 0.428E-05 0.126E-04 final diagonalization 1 F= -.41391023E+02 E0= -.41392182E+02 d E =0.347494E-02