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)= 0.315E+00 0.148E+00 0.711E-17 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00 SDA: 1 -0.381661251211E+02 -0.38166E+02 -0.18535E+00 300 0.463E+00 0.000E+00 gam= 0.382 g(H,U,f)= 0.955E-01 0.818E-01 0.741E-19 ort(H,U,f) = 0.119E+00 0.987E-01 0.950E-19 DMP: 2 -0.383018226447E+02 -0.13570E+00 -0.10411E+00 300 0.177E+00 0.217E+00 gam= 0.382 g(H,U,f)= 0.318E-01 0.427E-01 0.138E-15 ort(H,U,f) = 0.456E-01 0.764E-01 0.277E-15 DMP: 3 -0.383778262094E+02 -0.76004E-01 -0.48407E-01 300 0.744E-01 0.122E+00 gam= 0.382 g(H,U,f)= 0.842E-02 0.212E-01 0.461E-11 ort(H,U,f) = 0.820E-02 0.468E-01 0.110E-10 DMP: 4 -0.384128550754E+02 -0.35029E-01 -0.20231E-01 300 0.296E-01 0.550E-01 gam= 0.382 g(H,U,f)= 0.321E-02 0.993E-02 0.252E-14 ort(H,U,f) = 0.128E-03 0.253E-01 0.695E-14 DMP: 5 -0.384280289726E+02 -0.15174E-01 -0.91408E-02 300 0.131E-01 0.254E-01 gam= 0.382 g(H,U,f)= 0.203E-02 0.451E-02 0.501E-18 ort(H,U,f) = 0.563E-03 0.126E-01 0.161E-17 DMP: 6 -0.384352371940E+02 -0.72082E-02 -0.46325E-02 300 0.654E-02 0.132E-01 gam= 0.382 g(H,U,f)= 0.755E-03 0.209E-02 0.159E-20 ort(H,U,f) = 0.658E-03 0.613E-02 0.573E-20 DMP: 7 -0.384389019798E+02 -0.36648E-02 -0.21752E-02 300 0.284E-02 0.679E-02 gam= 0.382 g(H,U,f)= 0.312E-03 0.988E-03 0.748E-22 ort(H,U,f) = 0.372E-03 0.298E-02 0.286E-21 DMP: 8 -0.384406510190E+02 -0.17490E-02 -0.10318E-02 300 0.130E-02 0.335E-02 gam= 0.382 g(H,U,f)= 0.857E-04 0.466E-03 0.188E-22 ort(H,U,f) = 0.123E-03 0.143E-02 0.731E-22 DMP: 9 -0.384414737091E+02 -0.82269E-03 -0.45885E-03 300 0.552E-03 0.156E-02 gam= 0.382 g(H,U,f)= 0.383E-04 0.220E-03 0.863E-23 ort(H,U,f) = 0.404E-04 0.685E-03 0.354E-22 DMP: 10 -0.384418460814E+02 -0.37237E-03 -0.21407E-03 300 0.258E-03 0.725E-03 gam= 0.382 g(H,U,f)= 0.103E-04 0.102E-03 0.485E-23 ort(H,U,f) = 0.117E-04 0.325E-03 0.220E-22 DMP: 11 -0.384420196771E+02 -0.17360E-03 -0.96527E-04 300 0.113E-03 0.337E-03 gam= 0.382 g(H,U,f)= 0.513E-05 0.477E-04 0.320E-23 ort(H,U,f) = 0.283E-05 0.153E-03 0.160E-22 DMP: 12 -0.384420992981E+02 -0.79621E-04 -0.44975E-04 300 0.528E-04 0.156E-03 gam= 0.382 g(H,U,f)= 0.153E-05 0.224E-04 0.246E-23 ort(H,U,f) = 0.717E-06 0.724E-04 0.127E-22 DMP: 13 -0.384421366983E+02 -0.37400E-04 -0.20732E-04 300 0.239E-04 0.731E-04 gam= 0.382 g(H,U,f)= 0.871E-06 0.105E-04 0.187E-23 ort(H,U,f) = 0.745E-07 0.342E-04 0.979E-23 DMP: 14 -0.384421541363E+02 -0.17438E-04 -0.97879E-05 300 0.114E-04 0.342E-04 gam= 0.382 g(H,U,f)= 0.379E-06 0.492E-05 0.111E-23 ort(H,U,f) = 0.269E-06 0.160E-04 0.640E-23 DMP: 15 -0.384421625169E+02 -0.83806E-05 -0.46106E-05 300 0.530E-05 0.163E-04 final diagonalization 1 F= -.38442163E+02 E0= -.38442163E+02 d E =-.291821E-20 mag= -0.0000 writing wavefunctions