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 number of bands has changed, file: 50 present: 150 trying to continue reading WAVECAR, but it might fail number of k-points has changed, file: 4 present: 16 trying to continue reading WAVECAR, but it might fail WARNING: stress and forces are not correct POSCAR, INCAR and KPOINTS ok, starting setup FFT: planning ... GRIDC FFT: planning ... GRID_SOFT FFT: planning ... GRID reading WAVECAR random initialization beyond band 50 the WAVECAR file was read successfully charge-density read from file: (Cs2AgInCl6)4 entering main loop N E dE d eps ncg rms ort gam= 0.000 g(H,U,f)= 0.106E+03 0.344E+02 0.196E-10 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00 SDA: 1 0.914759368124E+02 0.91476E+02 -0.56127E+02 2400 0.140E+03 0.000E+00 gam= 0.382 g(H,U,f)= 0.325E+02 0.316E+02 0.261E-11 ort(H,U,f) = 0.299E+02 0.268E+02 0.710E-11 DMP: 2 0.468882633172E+02 -0.44588E+02 -0.34324E+02 2400 0.641E+02 0.567E+02 gam= 0.382 g(H,U,f)= 0.178E+02 0.200E+02 0.219E-13 ort(H,U,f) = 0.111E+02 0.335E+02 0.681E-13 DMP: 3 0.166716823947E+02 -0.30217E+02 -0.21971E+02 2400 0.379E+02 0.447E+02 gam= 0.382 g(H,U,f)= 0.914E+01 0.132E+02 0.181E-07 ort(H,U,f) = 0.881E+01 0.286E+02 0.101E-06 DMP: 4 -0.356733900784E+01 -0.20239E+02 -0.14668E+02 2400 0.224E+02 0.374E+02 gam= 0.382 g(H,U,f)= 0.310E+01 0.838E+01 0.460E-04 ort(H,U,f) = 0.485E+01 0.202E+02-0.252E-03 DMP: 5 -0.166960034144E+02 -0.13129E+02 -0.84179E+01 2400 0.115E+02 0.250E+02 gam= 0.382 g(H,U,f)= 0.932E+00 0.484E+01 0.101E-01 ort(H,U,f) = 0.110E+01 0.127E+02 0.918E-02 DMP: 6 -0.240088622949E+02 -0.73129E+01 -0.44275E+01 2400 0.578E+01 0.138E+02 gam= 0.382 g(H,U,f)= 0.493E+00 0.256E+01 0.281E-04 ort(H,U,f) = 0.298E-01 0.739E+01 0.544E-04 DMP: 7 -0.278480870020E+02 -0.38392E+01 -0.23549E+01 2400 0.305E+01 0.742E+01 gam= 0.382 g(H,U,f)= 0.286E+00 0.127E+01 0.169E-15 ort(H,U,f) = 0.993E-01 0.397E+01 0.422E-15 DMP: 8 -0.298855793364E+02 -0.20375E+01 -0.12430E+01 2400 0.155E+01 0.407E+01 gam= 0.382 g(H,U,f)= 0.110E+00 0.596E+00 0.196E-17 ort(H,U,f) = 0.112E+00 0.199E+01 0.509E-17 DMP: 9 -0.309440747367E+02 -0.10585E+01 -0.60410E+00 2400 0.706E+00 0.211E+01 gam= 0.382 g(H,U,f)= 0.314E-01 0.265E+00 0.680E-13 ort(H,U,f) = 0.359E-01 0.940E+00 0.222E-12 DMP: 10 -0.314467974136E+02 -0.50272E+00 -0.26773E+00 2400 0.296E+00 0.976E+00 gam= 0.382 g(H,U,f)= 0.124E-01 0.111E+00 0.433E-13 ort(H,U,f) = 0.159E-02 0.416E+00 0.153E-12 DMP: 11 -0.316659686243E+02 -0.21917E+00 -0.11309E+00 2400 0.123E+00 0.418E+00 gam= 0.382 g(H,U,f)= 0.684E-02 0.435E-01 0.114E-12 ort(H,U,f) = 0.724E-03 0.173E+00 0.436E-12 DMP: 12 -0.317577923120E+02 -0.91824E-01 -0.46709E-01 2400 0.504E-01 0.174E+00 gam= 0.382 g(H,U,f)= 0.269E-02 0.161E-01 0.114E-13 ort(H,U,f) = 0.202E-02 0.680E-01 0.457E-13 DMP: 13 -0.317952773830E+02 -0.37485E-01 -0.18228E-01 2400 0.188E-01 0.700E-01 gam= 0.382 g(H,U,f)= 0.720E-03 0.566E-02 0.224E-13 ort(H,U,f) = 0.747E-03 0.252E-01 0.945E-13 DMP: 14 -0.318096205289E+02 -0.14343E-01 -0.65180E-02 2400 0.638E-02 0.260E-01 gam= 0.382 g(H,U,f)= 0.252E-03 0.186E-02 0.362E-13 ort(H,U,f) = 0.176E-04 0.884E-02 0.160E-12 DMP: 15 -0.318146605116E+02 -0.50400E-02 -0.22000E-02 2400 0.212E-02 0.886E-02 gam= 0.382 g(H,U,f)= 0.135E-03 0.574E-03 0.934E-14 ort(H,U,f) = 0.140E-05 0.292E-02 0.431E-13 DMP: 16 -0.318163464532E+02 -0.16859E-02 -0.72909E-03 2400 0.708E-03 0.292E-02 gam= 0.382 g(H,U,f)= 0.571E-04 0.163E-03 0.174E-13 ort(H,U,f) = 0.387E-04 0.899E-03 0.847E-13 DMP: 17 -0.318168989606E+02 -0.55251E-03 -0.23110E-03 2400 0.220E-03 0.937E-03 gam= 0.382 g(H,U,f)= 0.182E-04 0.416E-04 0.488E-15 ort(H,U,f) = 0.219E-04 0.254E-03 0.256E-14 DMP: 18 -0.318170698737E+02 -0.17091E-03 -0.66120E-04 2400 0.598E-04 0.276E-03 gam= 0.382 g(H,U,f)= 0.564E-05 0.921E-05 0.191E-14 ort(H,U,f) = 0.566E-05 0.642E-04 0.110E-13 DMP: 19 -0.318171169224E+02 -0.47049E-04 -0.16611E-04 2400 0.149E-04 0.698E-04 gam= 0.382 g(H,U,f)= 0.228E-05 0.168E-05 0.751E-16 ort(H,U,f) = 0.995E-06 0.135E-04 0.493E-15 DMP: 20 -0.318171281308E+02 -0.11208E-04 -0.37975E-05 2400 0.396E-05 0.145E-04 gam= 0.382 g(H,U,f)= 0.104E-05 0.273E-06 0.144E-16 ort(H,U,f) = 0.497E-06 0.196E-05 0.115E-15 DMP: 21 -0.318171305212E+02 -0.23904E-05 -0.89907E-06 2400 0.131E-05 0.245E-05 final diagonalization 1 F= -.31817131E+02 E0= -.31817131E+02 d E =-.149057E-10 writing wavefunctions optical routines imaginary and real dielectric function recalculating local potential from charge density direction 1 direction 2 direction 3