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 ----------------------------------------------------------------------------- | | | W W AA RRRRR N N II N N GGGG !!! | | W W A A R R NN N II NN N G G !!! | | W W A A R R N N N II N N N G !!! | | W WW W AAAAAA RRRRR N N N II N N N G GGG ! | | WW WW A A R R N NN II N NN G G | | W W A A R R N N II N N GGGG !!! | | | | You use a magnetic or noncollinear calculation, but did not specify | | the initial magnetic moment with the MAGMOM tag. Note that a | | default of 1 will be used for all atoms. This ferromagnetic setup | | may break the symmetry of the crystal, in particular it may rule | | out finding an antiferromagnetic solution. Thence, we recommend | | setting the initial magnetic moment manually or verifying carefully | | that this magnetic setup is desired. | | | ----------------------------------------------------------------------------- scaLAPACK is switched off LDA part: xc-table for Pade appr. of Perdew found WAVECAR, reading the header number of bands has changed, file: 60 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 60 the WAVECAR file was read successfully charge-density read from file: (Cs2AgInCl6)4 magnetization density read from file 1 entering main loop N E dE d eps ncg rms ort gam= 0.000 g(H,U,f)= 0.934E+02 0.406E+02 0.198E-10 ort(H,U,f) = 0.000E+00 0.000E+00 0.000E+00 SDA: 1 0.914756578088E+02 0.91476E+02 -0.53594E+02 2400 0.134E+03 0.000E+00 gam= 0.382 g(H,U,f)= 0.288E+02 0.356E+02 0.431E-11 ort(H,U,f) = 0.316E+02 0.347E+02 0.109E-10 DMP: 2 0.476716822686E+02 -0.43804E+02 -0.35889E+02 2400 0.644E+02 0.663E+02 gam= 0.382 g(H,U,f)= 0.137E+02 0.234E+02 0.267E-16 ort(H,U,f) = 0.114E+02 0.408E+02 0.147E-14 DMP: 3 0.161384106883E+02 -0.31533E+02 -0.22799E+02 2400 0.370E+02 0.522E+02 gam= 0.382 g(H,U,f)= 0.695E+01 0.147E+02 0.157E-08 ort(H,U,f) = 0.664E+01 0.327E+02 0.922E-08 DMP: 4 -0.455334769018E+01 -0.20692E+02 -0.14652E+02 2400 0.216E+02 0.393E+02 gam= 0.382 g(H,U,f)= 0.256E+01 0.858E+01 0.777E-02 ort(H,U,f) = 0.370E+01 0.214E+02-0.229E-01 DMP: 5 -0.175241339366E+02 -0.12971E+02 -0.82930E+01 2400 0.111E+02 0.251E+02 gam= 0.382 g(H,U,f)= 0.793E+00 0.464E+01 0.133E-01 ort(H,U,f) = 0.101E+01 0.126E+02 0.152E-01 DMP: 6 -0.246626152473E+02 -0.71385E+01 -0.42651E+01 2400 0.545E+01 0.137E+02 gam= 0.382 g(H,U,f)= 0.380E+00 0.234E+01 0.122E-08 ort(H,U,f) = 0.876E-01 0.694E+01 0.210E-08 DMP: 7 -0.282974989116E+02 -0.36349E+01 -0.21627E+01 2400 0.272E+01 0.702E+01 gam= 0.382 g(H,U,f)= 0.216E+00 0.112E+01 0.993E-13 ort(H,U,f) = 0.754E-01 0.359E+01 0.287E-12 DMP: 8 -0.301462442778E+02 -0.18487E+01 -0.10953E+01 2400 0.134E+01 0.366E+01 gam= 0.382 g(H,U,f)= 0.865E-01 0.515E+00 0.104E-14 ort(H,U,f) = 0.814E-01 0.175E+01 0.246E-14 DMP: 9 -0.310726303708E+02 -0.92639E+00 -0.52082E+00 2400 0.602E+00 0.183E+01 gam= 0.382 g(H,U,f)= 0.265E-01 0.225E+00 0.814E-12 ort(H,U,f) = 0.288E-01 0.809E+00 0.270E-11 DMP: 10 -0.315047085872E+02 -0.43208E+00 -0.22839E+00 2400 0.251E+00 0.837E+00 gam= 0.382 g(H,U,f)= 0.103E-01 0.924E-01 0.425E-13 ort(H,U,f) = 0.300E-02 0.352E+00 0.151E-12 DMP: 11 -0.316912545667E+02 -0.18655E+00 -0.95312E-01 2400 0.103E+00 0.355E+00 gam= 0.382 g(H,U,f)= 0.530E-02 0.359E-01 0.233E-12 ort(H,U,f) = 0.988E-03 0.145E+00 0.867E-12 DMP: 12 -0.317684029559E+02 -0.77148E-01 -0.38706E-01 2400 0.412E-01 0.146E+00 gam= 0.382 g(H,U,f)= 0.208E-02 0.132E-01 0.946E-13 ort(H,U,f) = 0.149E-02 0.561E-01 0.372E-12 DMP: 13 -0.317993750058E+02 -0.30972E-01 -0.14894E-01 2400 0.152E-01 0.576E-01 gam= 0.382 g(H,U,f)= 0.578E-03 0.456E-02 0.646E-14 ort(H,U,f) = 0.532E-03 0.206E-01 0.268E-13 DMP: 14 -0.318110745080E+02 -0.11700E-01 -0.52836E-02 2400 0.514E-02 0.211E-01 gam= 0.382 g(H,U,f)= 0.210E-03 0.149E-02 0.102E-13 ort(H,U,f) = 0.201E-04 0.714E-02 0.445E-13 DMP: 15 -0.318151554875E+02 -0.40810E-02 -0.17723E-02 2400 0.170E-02 0.716E-02 gam= 0.382 g(H,U,f)= 0.108E-03 0.451E-03 0.143E-14 ort(H,U,f) = 0.112E-04 0.233E-02 0.656E-14 DMP: 16 -0.318165111293E+02 -0.13556E-02 -0.58095E-03 2400 0.559E-03 0.234E-02 gam= 0.382 g(H,U,f)= 0.446E-04 0.126E-03 0.134E-14 ort(H,U,f) = 0.326E-04 0.707E-03 0.654E-14 DMP: 17 -0.318169499303E+02 -0.43880E-03 -0.18119E-03 2400 0.170E-03 0.740E-03 gam= 0.382 g(H,U,f)= 0.144E-04 0.315E-04 0.648E-15 ort(H,U,f) = 0.171E-04 0.197E-03 0.341E-14 DMP: 18 -0.318170833637E+02 -0.13343E-03 -0.51027E-04 2400 0.459E-04 0.214E-03 gam= 0.382 g(H,U,f)= 0.461E-05 0.682E-05 0.443E-15 ort(H,U,f) = 0.462E-05 0.484E-04 0.257E-14 DMP: 19 -0.318171194923E+02 -0.36129E-04 -0.12666E-04 2400 0.114E-04 0.530E-04 gam= 0.382 g(H,U,f)= 0.183E-05 0.122E-05 0.629E-16 ort(H,U,f) = 0.957E-06 0.976E-05 0.416E-15 DMP: 20 -0.318171279727E+02 -0.84805E-05 -0.28597E-05 2400 0.305E-05 0.107E-04 final diagonalization 1 F= -.31817128E+02 E0= -.31817128E+02 d E =-.219457E-10 mag= 0.0000 writing wavefunctions optical routines imaginary and real dielectric function recalculating local potential from charge density direction 1 direction 2 direction 3