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 entering main loop N E dE d eps ncg rms ort DAV: 1 0.799560290338E+03 0.79956E+03 -0.23928E+04 200 0.947E+02 DAV: 2 0.159518772043E+03 -0.64004E+03 -0.61563E+03 200 0.314E+02 DAV: 3 0.849720613202E+00 -0.15867E+03 -0.15597E+03 200 0.165E+02 DAV: 4 -0.289178549767E+02 -0.29768E+02 -0.29516E+02 200 0.711E+01 DAV: 5 -0.325697856884E+02 -0.36519E+01 -0.36118E+01 200 0.234E+01 gam= 0.000 g(H,U,f)= 0.919E+01 0.713E+00 0.187E-14 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00 SDA: 6 -0.294178975747E+02 0.31519E+01 -0.39619E+01 200 0.990E+01 0.000E+00 gam= 0.382 g(H,U,f)= 0.246E+01 0.588E-01 0.594E-19 ort(H,U,f) =-0.151E+01 0.181E+00 0.120E-17 DMP: 7 -0.311293105031E+02 -0.17114E+01 -0.80613E+00 200 0.252E+01-0.133E+01 gam= 0.382 g(H,U,f)= 0.106E+01 0.223E-01 0.459E-17 ort(H,U,f) =-0.277E+00 0.508E-01-0.369E-16 DMP: 8 -0.314908174938E+02 -0.36151E+00 -0.39999E+00 200 0.109E+01-0.226E+00 gam= 0.382 g(H,U,f)= 0.337E+00 0.218E-01 0.144E-14 ort(H,U,f) =-0.500E-01 0.414E-01 0.539E-15 DMP: 9 -0.316908616349E+02 -0.20004E+00 -0.14217E+00 200 0.359E+00-0.855E-02 gam= 0.382 g(H,U,f)= 0.179E+00 0.183E-01 0.282E-15 ort(H,U,f) =-0.122E+00 0.303E-01 0.404E-15 DMP: 10 -0.317442879663E+02 -0.53426E-01 -0.64817E-01 200 0.197E+00-0.918E-01 gam= 0.382 g(H,U,f)= 0.402E-01 0.599E-02 0.892E-18 ort(H,U,f) = 0.232E-01 0.165E-01-0.265E-16 DMP: 11 -0.317848051920E+02 -0.40517E-01 -0.24531E-01 200 0.462E-01 0.397E-01 gam= 0.382 g(H,U,f)= 0.234E-01 0.260E-02 0.319E-15 ort(H,U,f) =-0.111E-01 0.655E-02 0.760E-15 DMP: 12 -0.317961710229E+02 -0.11366E-01 -0.97181E-02 200 0.260E-01-0.458E-02 gam= 0.382 g(H,U,f)= 0.650E-02 0.665E-03 0.774E-17 ort(H,U,f) = 0.264E-02 0.244E-02-0.221E-17 DMP: 13 -0.318020676905E+02 -0.58967E-02 -0.36439E-02 200 0.717E-02 0.508E-02 gam= 0.382 g(H,U,f)= 0.323E-02 0.440E-03 0.748E-16 ort(H,U,f) =-0.617E-03 0.102E-02 0.237E-15 DMP: 14 -0.318039948625E+02 -0.19272E-02 -0.15299E-02 200 0.367E-02 0.402E-03 gam= 0.382 g(H,U,f)= 0.798E-03 0.146E-03 0.364E-20 ort(H,U,f) =-0.252E-04 0.512E-03 0.424E-19 DMP: 15 -0.318048651006E+02 -0.87024E-03 -0.45179E-03 200 0.944E-03 0.486E-03 gam= 0.382 g(H,U,f)= 0.541E-03 0.767E-04 0.927E-17 ort(H,U,f) =-0.309E-04 0.190E-03-0.173E-16 DMP: 16 -0.318051214972E+02 -0.25640E-03 -0.27124E-03 200 0.617E-03 0.159E-03 gam= 0.382 g(H,U,f)= 0.914E-04 0.193E-04 0.327E-15 ort(H,U,f) = 0.768E-04 0.696E-04 0.337E-15 DMP: 17 -0.318052845773E+02 -0.16308E-03 -0.66646E-04 200 0.111E-03 0.146E-03 gam= 0.382 g(H,U,f)= 0.853E-04 0.122E-04 0.355E-16 ort(H,U,f) =-0.159E-04 0.214E-04 0.144E-15 DMP: 18 -0.318053183869E+02 -0.33810E-04 -0.39862E-04 200 0.976E-04 0.547E-05 gam= 0.382 g(H,U,f)= 0.193E-04 0.319E-05 0.102E-20 ort(H,U,f) = 0.271E-04 0.114E-04 0.111E-20 DMP: 19 -0.318053463350E+02 -0.27948E-04 -0.14859E-04 200 0.224E-04 0.385E-04 gam= 0.382 g(H,U,f)= 0.120E-04 0.128E-05 0.163E-19 ort(H,U,f) = 0.437E-06 0.316E-05-0.352E-19 DMP: 20 -0.318053551067E+02 -0.87718E-05 -0.58776E-05 200 0.133E-04 0.359E-05 final diagonalization 1 F= -.31805355E+02 E0= -.31805355E+02 d E =-.190894E-15 writing wavefunctions