running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on 1 cores, 4 groups vasp.6.3.2 27Jun22 (build Jan 12 2023 12:08:26) complex MD_VERSION_INFO: Compiled 2023-01-12T11:37:00-UTC in mrdevlin:/home/medea/data/ build/vasp6.3.2/18368/x86_64/src/src/build/std from svn 18368 This VASP executable licensed from Materials Design, Inc. POSCAR found type information on POSCAR SiO ClH N POSCAR found : 5 types and 74 ions scaLAPACK is switched off ----------------------------------------------------------------------------- | | | ----> ADVICE to this user running VASP <---- | | | | You have a (more or less) 'large supercell' and for larger cells it | | might be more efficient to use real-space projection operators. | | Therefore, try LREAL= Auto in the INCAR file. | | Mind: For very accurate calculation, you might also keep the | | reciprocal projection scheme (i.e. LREAL=.FALSE.). | | | ----------------------------------------------------------------------------- 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 rms(c) DAV: 1 0.176265974611E+04 0.17627E+04 -0.98894E+04 3064 0.103E+03 DAV: 2 -0.108424536949E+03 -0.18711E+04 -0.17936E+04 3880 0.242E+02 DAV: 3 -0.399462630331E+03 -0.29104E+03 -0.28643E+03 3424 0.101E+02 DAV: 4 -0.413363150406E+03 -0.13901E+02 -0.13839E+02 3632 0.240E+01 DAV: 5 -0.413859812375E+03 -0.49666E+00 -0.49635E+00 3824 0.410E+00 0.393E+01 DAV: 6 -0.387904417445E+03 0.25955E+02 -0.11842E+02 3728 0.279E+01 0.241E+01 DAV: 7 -0.389196593514E+03 -0.12922E+01 -0.28062E+01 3280 0.941E+00 0.122E+01 DAV: 8 -0.388012737514E+03 0.11839E+01 -0.37325E+00 3560 0.542E+00 0.843E+00