executed on LinuxIFC date 2018.11.12 03:58:57 running on 24 total cores distrk: each k-point on 24 cores， 1 groups distr: one band on NCORES_PER_BAND= 1 cores， 24 groups
----------------------------------------------------------------------------- | | | 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 !!! | | | | For optimal performance we recommend to set | | NCORE= 4 - approx SQRT( number of cores) | | NCORE specifies how many cores store one orbital (NPAR=cpu/NCORE). | | This setting can greatly improve the performance of VASP for DFT. | | The default， NCORE=1 might be grossly inefficient | | on modern multi-core architectures or massively parallel machines. | | Do your own testing !!!! | | Unfortunately you need to use the default for GW and RPA calculations. | | (for HF NCORE is supported but not extensively tested yet) | | | -----------------------------------------------------------------------------
POTCAR: PAW_PBE O 08Apr2002 VRHFIN =O: s2p4 LEXCH = PE EATOM = 432.3788 eV， 31.7789 Ry
TITEL = PAW_PBE O 08Apr2002 LULTRA = F use ultrasoft PP ? IUNSCR = 1 unscreen: 0-lin 1-nonlin 2-no RPACOR = 1.200 partial core radius POMASS = 16.000; ZVAL = 6.000 mass and valenz RCORE = 1.520 outmost cutoff radius RWIGS = 1.550; RWIGS = 0.820 wigner-seitz radius (au A) ENMAX = 400.000; ENMIN = 300.000 eV ICORE = 2 local potential LCOR = T correct aug charges LPAW = T paw PP EAUG = 605.392 DEXC = 0.000 RMAX = 1.553 core radius for proj-oper RAUG = 1.300 factor for augmentation sphere RDEP = 1.550 radius for radial grids RDEPT = 1.329 core radius for aug-charge
Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a simple cubic supercell.
Subroutine GETGRP returns: Found 48 space group operations (whereof 48 operations were pure point group operations) out of a pool of 48 trial point group operations.
The static configuration has the point symmetry O_h .
Analysis of symmetry for dynamics (positions and initial velocities):
Static calculation charge density and potential will be updated during run non-spin polarized calculation Variant of blocked Davidson Davidson routine will perform the subspace rotation perform sub-space diagonalisation after iterative eigenvector-optimisation modified Broyden-mixing scheme， WC = 100.0 initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000 Hartree-type preconditioning will be used using additional bands 21 reciprocal scheme for non local part use partial core corrections calculate Harris-corrections to forces (improved forces if not selfconsistent) use gradient corrections use of overlap-Matrix (Vanderbilt PP) Gauss-broadening in eV SIGMA = 0.01
POTLOK: cpu time 0.0240: real time 0.0324 SETDIJ: cpu time 0.0030: real time 0.0040 EDDAV: cpu time 0.0320: real time 0.0397 DOS: cpu time 0.0020: real time 0.0020 -------------------------------------------- LOOP: cpu time 0.0610: real time 0.0781
eigenvalue-minimisations : 48 total energy-change (2. order) : 0.3249700E+02 (-0.1026971E+03) number of electron 6.0000000 magnetization augmentation part 6.0000000 magnetization
Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 0.27139542 Ewald energy TEWEN = -91.92708002 -Hartree energ DENC = -281.84385743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 26.06853627 PAW double counting = 346.54947689 -348.34814756 entropy T*S EENTRO = -0.00000000 eigenvalues EBANDS = -50.53652309 atomic energy EATOM = 432.26319604 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 32.49699652 eV
energy without entropy = 32.49699652 energy(sigma->0) = 32.49699652
alpha Z and the Ewald energy define the electrostatic interaction of the ions in a compensating electron gas. The alpha Z component deals with the divergent parts (G=0). The following parts are the Hartree and exchange correlation energy as defined in the Kohn-Sham Hamiltonian. The entropy part stems from the smearing (using the free energy as variational parameter， electronic entropy)， EBANDS from Kohn-Sham eigenvalues， and EATOM is the reference energy for the potential (which is defined in the POTCAR file).