vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.26 22:25:19 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.75 1.11 0.73 0.32 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE N 08Apr2002 : energy of atom 1 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 3 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 4 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.304 0.447 0.519- 4 1.74 5 1.75 6 1.76 2 0.731 0.504 0.552- 8 1.74 7 1.75 9 1.75 3 0.582 0.456 0.419- 28 1.02 29 1.03 7 1.71 4 0.370 0.564 0.541- 11 1.49 12 1.50 10 1.67 1 1.74 5 0.190 0.458 0.494- 14 1.49 15 1.49 13 1.49 1 1.75 6 0.350 0.312 0.524- 17 1.49 18 1.49 16 1.49 1 1.76 7 0.694 0.485 0.415- 21 1.50 20 1.50 3 1.71 2 1.75 8 0.834 0.565 0.579- 23 1.49 24 1.49 22 1.49 2 1.74 9 0.666 0.453 0.662- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.439 0.595 0.437- 19 0.97 4 1.67 11 0.312 0.664 0.555- 4 1.49 12 0.433 0.544 0.636- 4 1.50 13 0.166 0.579 0.492- 5 1.49 14 0.139 0.401 0.585- 5 1.49 15 0.166 0.406 0.386- 5 1.49 16 0.412 0.292 0.428- 6 1.49 17 0.274 0.232 0.516- 6 1.49 18 0.400 0.295 0.630- 6 1.49 19 0.420 0.606 0.360- 10 0.97 20 0.716 0.589 0.353- 7 1.50 21 0.735 0.386 0.360- 7 1.50 22 0.878 0.588 0.470- 8 1.49 23 0.892 0.490 0.646- 8 1.49 24 0.825 0.673 0.641- 8 1.49 25 0.583 0.519 0.681- 9 1.49 26 0.722 0.464 0.765- 9 1.50 27 0.641 0.334 0.648- 9 1.49 28 0.555 0.385 0.385- 3 1.02 29 0.535 0.517 0.429- 3 1.03 LATTYP: Found a simple tetragonal cell. ALAT = 12.0000000000 C/A-ratio = 1.2500000000 Lattice vectors: A1 = ( 0.0000000000, 12.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 12.0000000000) A3 = ( 15.0000000000, 0.0000000000, 0.0000000000) 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 tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple tetragonal supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 16 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 2160.0000 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 position of ions in fractional coordinates (direct lattice) 0.304445820 0.446755540 0.519092670 0.730810570 0.503995530 0.551869890 0.582112630 0.455582380 0.419011480 0.370256670 0.564354530 0.540903020 0.189661010 0.458086210 0.494278750 0.350397120 0.312226310 0.523769040 0.693740920 0.484682020 0.415090830 0.833705760 0.565494030 0.579315170 0.665783980 0.453203980 0.662056220 0.439193710 0.595269220 0.436619870 0.312260500 0.664167480 0.555492320 0.432945080 0.543719040 0.636075790 0.166078510 0.578962660 0.491637010 0.138922590 0.401087640 0.584612400 0.165864530 0.405569590 0.385616450 0.412351360 0.291858510 0.428400270 0.274397050 0.232391950 0.515785410 0.400156910 0.294825960 0.630101520 0.419686020 0.606222720 0.360222780 0.715746340 0.589154110 0.352598000 0.735215520 0.385641650 0.359728110 0.877939510 0.588003600 0.469975350 0.891757230 0.489720720 0.646041830 0.824523290 0.672708670 0.641407350 0.582713780 0.518734600 0.680836860 0.722041200 0.464210120 0.764563730 0.641222080 0.333598090 0.647594320 0.555327550 0.385426110 0.384946830 0.535176690 0.517315380 0.428777260 ion indices of the primitive-cell ions primitive index ion index 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 1 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.066666667 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.041666667 0.000000000 0.000000000 0.500000000 Length of vectors 0.066666667 0.041666667 0.041666667 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.000000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.000000 0.041667 0.000000 1.000000 0.000000 0.000000 0.041667 1.000000 0.000000 0.041667 0.041667 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 47 number of dos NEDOS = 301 number of ions NIONS = 29 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 288000 max r-space proj IRMAX = 2551 max aug-charges IRDMAX= 4657 dimension x,y,z NGX = 80 NGY = 60 NGZ = 60 dimension x,y,z NGXF= 160 NGYF= 120 NGZF= 120 support grid NGXF= 160 NGYF= 120 NGZF= 120 ions per type = 3 6 1 19 NGX,Y,Z is equivalent to a cutoff of 8.87, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.73, 16.62, 16.62 a.u. SYSTEM = No title POSCAR = No title Startparameter for this run: NWRITE = 1 write-flag & timer PREC = normal normal or accurate (medium, high low for compatibility) ISTART = 0 job : 0-new 1-cont 2-samecut ICHARG = 2 charge: 1-file 2-atom 10-const ISPIN = 1 spin polarized calculation? LNONCOLLINEAR = F non collinear calculations LSORBIT = F spin-orbit coupling INIWAV = 1 electr: 0-lowe 1-rand 2-diag LASPH = F aspherical Exc in radial PAW Electronic Relaxation 1 ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 24.46 19.57 19.57*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 -0.00050 Ionic relaxation EDIFFG = -.2E-01 stopping-criterion for IOM NSW = 0 number of steps for IOM NBLOCK = 1; KBLOCK = 1 inner block; outer block IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG NFREE = 0 steps in history (QN), initial steepest desc. (CG) ISIF = 2 stress and relaxation IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb ISYM = 2 0-nonsym 1-usesym 2-fastsym LCORR = T Harris-Foulkes like correction to forces POTIM = 0.5000 time-step for ionic-motion TEIN = 0.0 initial temperature TEBEG = 0.0; TEEND = 0.0 temperature during run SMASS = -3.00 Nose mass-parameter (am) estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.514E-26a.u. SCALEE = 1.0000 scale energy and forces NPACO = 256; APACO = 16.0 distance and # of slots for P.C. PSTRESS= 0.0 pullay stress Mass of Ions in am POMASS = 14.00 28.09 16.00 1.00 Ionic Valenz ZVAL = 5.00 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.75 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 1.00 NELECT = 64.0000 total number of electrons NUPDOWN= -1.0000 fix difference up-down DOS related values: EMIN = 10.00; EMAX =-10.00 energy-range for DOS EFERMI = 0.00 ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus Electronic relaxation 2 (details) IALGO = 38 algorithm LDIAG = T sub-space diagonalisation (order eigenvalues) LSUBROT= F optimize rotation matrix (better conditioning) TURBO = 0 0=normal 1=particle mesh IRESTART = 0 0=no restart 2=restart with 2 vectors NREBOOT = 0 no. of reboots NMIN = 0 reboot dimension EREF = 0.00 reference energy to select bands IMIX = 4 mixing-type and parameters AMIX = 0.40; BMIX = 1.00 AMIX_MAG = 1.60; BMIX_MAG = 1.00 AMIN = 0.10 WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45 Intra band minimization: WEIMIN = 0.0000 energy-eigenvalue tresh-hold EBREAK = 0.53E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 74.48 502.63 Fermi-wavevector in a.u.,A,eV,Ry = 0.506583 0.957302 3.491607 0.256626 Thomas-Fermi vector in A = 1.517676 Write flags LWAVE = F write WAVECAR LDOWNSAMPLE = F k-point downsampling of WAVECAR LCHARG = F write CHGCAR LVTOT = F write LOCPOT, total local potential LVHAR = F write LOCPOT, Hartree potential only LELF = F write electronic localiz. function (ELF) LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes Dipole corrections LMONO = F monopole corrections only (constant potential shift) LDIPOL = F correct potential (dipole corrections) IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions EPSILON= 1.0000000 bulk dielectric constant Exchange correlation treatment: GGA = -- GGA type LEXCH = 8 internal setting for exchange type VOSKOWN= 1 Vosko Wilk Nusair interpolation LHFCALC = F Hartree Fock is set to LHFONE = F Hartree Fock one center treatment AEXX = 0.0000 exact exchange contribution Linear response parameters LEPSILON= F determine dielectric tensor LRPA = F only Hartree local field effects (RPA) LNABLA = F use nabla operator in PAW spheres LVEL = F velocity operator in full k-point grid LINTERFAST= F fast interpolation KINTER = 0 interpolate to denser k-point grid CSHIFT =0.1000 complex shift for real part using Kramers Kronig OMEGAMAX= -1.0 maximum frequency DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate RTIME = -0.100 relaxation time in fs (WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME) DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time Orbital magnetization related: ORBITALMAG= F switch on orbital magnetization LCHIMAG = F perturbation theory with respect to B field DQ = 0.001000 dq finite difference perturbation B field LLRAUG = F two centre corrections for induced B field -------------------------------------------------------------------------------------------------------- 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 15 real space projection 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) Methfessel and Paxton Order N= 1 SIGMA = 0.20 -------------------------------------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 0.083333333 0.083333333 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.04166667 0.00000000 0.250 0.00000000 0.00000000 0.04166667 0.250 0.00000000 0.04166667 0.04166667 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.00000000 0.50000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.00000000 0.50000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.30444582 0.44675554 0.51909267 0.73081057 0.50399553 0.55186989 0.58211263 0.45558238 0.41901148 0.37025667 0.56435453 0.54090302 0.18966101 0.45808621 0.49427875 0.35039712 0.31222631 0.52376904 0.69374092 0.48468202 0.41509083 0.83370576 0.56549403 0.57931517 0.66578398 0.45320398 0.66205622 0.43919371 0.59526922 0.43661987 0.31226050 0.66416748 0.55549232 0.43294508 0.54371904 0.63607579 0.16607851 0.57896266 0.49163701 0.13892259 0.40108764 0.58461240 0.16586453 0.40556959 0.38561645 0.41235136 0.29185851 0.42840027 0.27439705 0.23239195 0.51578541 0.40015691 0.29482596 0.63010152 0.41968602 0.60622272 0.36022278 0.71574634 0.58915411 0.35259800 0.73521552 0.38564165 0.35972811 0.87793951 0.58800360 0.46997535 0.89175723 0.48972072 0.64604183 0.82452329 0.67270867 0.64140735 0.58271378 0.51873460 0.68083686 0.72204120 0.46421012 0.76456373 0.64122208 0.33359809 0.64759432 0.55532755 0.38542611 0.38494683 0.53517669 0.51731538 0.42877726 position of ions in cartesian coordinates (Angst): 4.56668730 5.36106648 6.22911204 10.96215855 6.04794636 6.62243868 8.73168945 5.46698856 5.02813776 5.55385005 6.77225436 6.49083624 2.84491515 5.49703452 5.93134500 5.25595680 3.74671572 6.28522848 10.40611380 5.81618424 4.98108996 12.50558640 6.78592836 6.95178204 9.98675970 5.43844776 7.94467464 6.58790565 7.14323064 5.23943844 4.68390750 7.97000976 6.66590784 6.49417620 6.52462848 7.63290948 2.49117765 6.94755192 5.89964412 2.08383885 4.81305168 7.01534880 2.48796795 4.86683508 4.62739740 6.18527040 3.50230212 5.14080324 4.11595575 2.78870340 6.18942492 6.00235365 3.53791152 7.56121824 6.29529030 7.27467264 4.32267336 10.73619510 7.06984932 4.23117600 11.02823280 4.62769980 4.31673732 13.16909265 7.05604320 5.63970420 13.37635845 5.87664864 7.75250196 12.36784935 8.07250404 7.69688820 8.74070670 6.22481520 8.17004232 10.83061800 5.57052144 9.17476476 9.61833120 4.00317708 7.77113184 8.32991325 4.62511332 4.61936196 8.02765035 6.20778456 5.14532712 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 39297 k-point 2 : 0.0000 0.5000 0.0000 plane waves: 39224 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 39224 k-point 4 : 0.0000 0.5000 0.5000 plane waves: 39160 maximum and minimum number of plane-waves per node : 39297 39160 maximum number of plane-waves: 39297 maximum index in each direction: IXMAX= 24 IYMAX= 19 IZMAX= 19 IXMIN= -24 IYMIN= -20 IZMIN= -20 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 98 to avoid them WARNING: aliasing errors must be expected set NGY to 80 to avoid them WARNING: aliasing errors must be expected set NGZ to 80 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 411355. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3188. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 49 NGY = 39 NGZ = 39 (NGX =160 NGY =120 NGZ =120) gives a total of 74529 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 64.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2430 Maximum index for augmentation-charges 4327 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.137 Maximum number of real-space cells 2x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 424 total energy-change (2. order) : 0.4074838E+03 (-0.1590098E+04) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3489.43701033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.90413581 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.02749077 eigenvalues EBANDS = -341.02713940 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 407.48382115 eV energy without entropy = 407.51131192 energy(sigma->0) = 407.49298474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4190154E+03 (-0.3998202E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3489.43701033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.90413581 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00734105 eigenvalues EBANDS = -760.07739821 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -11.53160584 eV energy without entropy = -11.53894689 energy(sigma->0) = -11.53405286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.1295536E+03 (-0.1289458E+03) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3489.43701033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.90413581 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00852624 eigenvalues EBANDS = -889.63216103 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.08518347 eV energy without entropy = -141.09370971 energy(sigma->0) = -141.08802555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.7782126E+01 (-0.7770719E+01) number of electron 64.0000000 magnetization augmentation part 64.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3489.43701033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.90413581 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01801752 eigenvalues EBANDS = -897.42377845 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.86730960 eV energy without entropy = -148.88532712 energy(sigma->0) = -148.87331544 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1911182E+00 (-0.1910172E+00) number of electron 63.9999909 magnetization augmentation part 1.0305519 magnetization Broyden mixing: rms(total) = 0.24772E+01 rms(broyden)= 0.24760E+01 rms(prec ) = 0.27904E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3489.43701033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.90413581 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01819829 eigenvalues EBANDS = -897.61507742 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.05842781 eV energy without entropy = -149.07662610 energy(sigma->0) = -149.06449390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.1234973E+02 (-0.3652187E+01) number of electron 63.9999925 magnetization augmentation part 0.5948370 magnetization Broyden mixing: rms(total) = 0.13071E+01 rms(broyden)= 0.13069E+01 rms(prec ) = 0.14003E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2785 1.2785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3602.26725689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.66090810 PAW double counting = 3168.55962406 -3069.86308291 entropy T*S EENTRO = 0.01789955 eigenvalues EBANDS = -778.86872878 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.70870114 eV energy without entropy = -136.72660069 energy(sigma->0) = -136.71466766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1470593E+01 (-0.4882026E+00) number of electron 63.9999928 magnetization augmentation part 0.4668158 magnetization Broyden mixing: rms(total) = 0.59856E+00 rms(broyden)= 0.59833E+00 rms(prec ) = 0.66128E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3297 1.3297 1.3297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3647.55696999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.45922182 PAW double counting = 5335.97051866 -5237.78170778 entropy T*S EENTRO = 0.01651780 eigenvalues EBANDS = -735.39762435 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.23810811 eV energy without entropy = -135.25462591 energy(sigma->0) = -135.24361404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.6297727E+00 (-0.9182063E-01) number of electron 63.9999927 magnetization augmentation part 0.4963505 magnetization Broyden mixing: rms(total) = 0.20609E+00 rms(broyden)= 0.20607E+00 rms(prec ) = 0.24846E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4889 2.2172 1.1247 1.1247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3667.91397483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.25913646 PAW double counting = 6215.59826973 -6117.60510871 entropy T*S EENTRO = 0.01776072 eigenvalues EBANDS = -716.01635454 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.60833544 eV energy without entropy = -134.62609616 energy(sigma->0) = -134.61425568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1640212E+00 (-0.2758436E-01) number of electron 63.9999928 magnetization augmentation part 0.5034493 magnetization Broyden mixing: rms(total) = 0.57046E-01 rms(broyden)= 0.56996E-01 rms(prec ) = 0.94900E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4175 2.2222 1.0521 1.1979 1.1979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3689.85220271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.75261226 PAW double counting = 6662.43427008 -6564.57583103 entropy T*S EENTRO = 0.01843511 eigenvalues EBANDS = -695.27353370 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.44431427 eV energy without entropy = -134.46274938 energy(sigma->0) = -134.45045930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 481 total energy-change (2. order) : 0.2364726E-01 (-0.6371808E-02) number of electron 63.9999928 magnetization augmentation part 0.4959169 magnetization Broyden mixing: rms(total) = 0.40418E-01 rms(broyden)= 0.40398E-01 rms(prec ) = 0.67344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5529 2.2211 2.2211 0.9563 1.1830 1.1830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3698.76422012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.09720061 PAW double counting = 6670.16810109 -6572.30520161 entropy T*S EENTRO = 0.01891726 eigenvalues EBANDS = -686.68739997 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.42066701 eV energy without entropy = -134.43958427 energy(sigma->0) = -134.42697276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.9082809E-02 (-0.1159361E-02) number of electron 63.9999928 magnetization augmentation part 0.4968140 magnetization Broyden mixing: rms(total) = 0.16176E-01 rms(broyden)= 0.16172E-01 rms(prec ) = 0.39499E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5404 2.4763 2.4763 0.9931 0.9931 1.1516 1.1516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3704.31445781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.20973211 PAW double counting = 6617.20157199 -6519.29778545 entropy T*S EENTRO = 0.01852482 eigenvalues EBANDS = -681.28110559 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.41158420 eV energy without entropy = -134.43010901 energy(sigma->0) = -134.41775914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.3652781E-02 (-0.6602934E-03) number of electron 63.9999928 magnetization augmentation part 0.4971790 magnetization Broyden mixing: rms(total) = 0.13662E-01 rms(broyden)= 0.13659E-01 rms(prec ) = 0.28364E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5986 2.9539 2.5815 0.9462 1.1834 1.1834 1.1707 1.1707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3709.42723802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.37617440 PAW double counting = 6621.79145726 -6523.87908633 entropy T*S EENTRO = 0.01865341 eigenvalues EBANDS = -676.33982787 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.40793142 eV energy without entropy = -134.42658483 energy(sigma->0) = -134.41414922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.4368365E-02 (-0.6489656E-03) number of electron 63.9999928 magnetization augmentation part 0.4962787 magnetization Broyden mixing: rms(total) = 0.10555E-01 rms(broyden)= 0.10550E-01 rms(prec ) = 0.17798E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6942 3.7708 2.4477 2.1752 1.1575 1.1575 0.9604 0.9421 0.9421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3713.67263685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.43784891 PAW double counting = 6597.08335587 -6499.15614334 entropy T*S EENTRO = 0.01897305 eigenvalues EBANDS = -672.17563314 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.41229978 eV energy without entropy = -134.43127283 energy(sigma->0) = -134.41862413 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.5703524E-02 (-0.2650887E-03) number of electron 63.9999928 magnetization augmentation part 0.4964593 magnetization Broyden mixing: rms(total) = 0.92401E-02 rms(broyden)= 0.92359E-02 rms(prec ) = 0.12988E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6736 4.2034 2.3611 2.3611 1.1957 1.1957 0.9402 0.9267 0.9393 0.9393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3716.00527694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.47853912 PAW double counting = 6598.89813428 -6500.97045863 entropy T*S EENTRO = 0.01892868 eigenvalues EBANDS = -669.88980555 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.41800331 eV energy without entropy = -134.43693199 energy(sigma->0) = -134.42431287 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4237822E-02 (-0.1628766E-03) number of electron 63.9999928 magnetization augmentation part 0.4972898 magnetization Broyden mixing: rms(total) = 0.41247E-02 rms(broyden)= 0.41198E-02 rms(prec ) = 0.72518E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7567 5.0724 2.3704 2.3704 1.2155 1.2155 1.1999 0.9923 0.9923 1.0691 1.0691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3716.53127267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.47342194 PAW double counting = 6599.07546471 -6501.15008912 entropy T*S EENTRO = 0.01883594 eigenvalues EBANDS = -669.36053767 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.42224113 eV energy without entropy = -134.44107707 energy(sigma->0) = -134.42851978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.4384902E-02 (-0.5862556E-04) number of electron 63.9999928 magnetization augmentation part 0.4971502 magnetization Broyden mixing: rms(total) = 0.42636E-02 rms(broyden)= 0.42617E-02 rms(prec ) = 0.60275E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7926 5.7028 2.7803 2.3322 1.4298 1.2327 1.2327 1.1389 0.9244 0.9244 1.0104 1.0104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3716.84948317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.46178115 PAW double counting = 6602.02688970 -6504.10211480 entropy T*S EENTRO = 0.01885437 eigenvalues EBANDS = -669.03448901 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.42662603 eV energy without entropy = -134.44548040 energy(sigma->0) = -134.43291082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2293174E-02 (-0.1300763E-04) number of electron 63.9999928 magnetization augmentation part 0.4973450 magnetization Broyden mixing: rms(total) = 0.38337E-02 rms(broyden)= 0.38335E-02 rms(prec ) = 0.51607E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8977 6.6308 2.9931 2.1853 2.1853 1.0843 1.0843 1.2132 1.2132 0.9689 1.0799 1.0672 1.0672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3716.98116619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.45381531 PAW double counting = 6601.99923181 -6504.07424348 entropy T*S EENTRO = 0.01883097 eigenvalues EBANDS = -668.89732335 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.42891921 eV energy without entropy = -134.44775018 energy(sigma->0) = -134.43519620 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.2687010E-02 (-0.5006390E-04) number of electron 63.9999928 magnetization augmentation part 0.4971998 magnetization Broyden mixing: rms(total) = 0.16622E-02 rms(broyden)= 0.16599E-02 rms(prec ) = 0.24096E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9006 6.9903 3.5117 2.3498 2.3498 1.1488 1.1488 1.1844 1.1844 1.0091 1.0091 1.0346 0.8404 0.9466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3717.09694722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44943147 PAW double counting = 6603.21719946 -6505.29168514 entropy T*S EENTRO = 0.01889798 eigenvalues EBANDS = -668.78043850 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.43160622 eV energy without entropy = -134.45050420 energy(sigma->0) = -134.43790554 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.7330041E-03 (-0.1076569E-04) number of electron 63.9999928 magnetization augmentation part 0.4970290 magnetization Broyden mixing: rms(total) = 0.14780E-02 rms(broyden)= 0.14771E-02 rms(prec ) = 0.19095E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8887 7.4820 3.6272 2.3791 2.3791 1.1526 1.1526 1.1350 1.1350 0.9471 0.9471 1.1896 1.0723 1.0042 0.8393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3717.12810066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44835797 PAW double counting = 6604.09657055 -6506.17195396 entropy T*S EENTRO = 0.01889264 eigenvalues EBANDS = -668.74804149 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.43233922 eV energy without entropy = -134.45123186 energy(sigma->0) = -134.43863677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3938882E-03 (-0.3381436E-05) number of electron 63.9999928 magnetization augmentation part 0.4968110 magnetization Broyden mixing: rms(total) = 0.12546E-02 rms(broyden)= 0.12542E-02 rms(prec ) = 0.16031E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9465 7.7653 4.1267 2.4874 2.4874 1.9228 1.1296 1.1296 1.2031 1.2031 0.9627 0.9627 1.1317 0.8953 0.8953 0.8948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3717.17512150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.45007757 PAW double counting = 6604.21595613 -6506.29161065 entropy T*S EENTRO = 0.01889397 eigenvalues EBANDS = -668.70286436 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.43273311 eV energy without entropy = -134.45162708 energy(sigma->0) = -134.43903110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 386 total energy-change (2. order) :-0.4998229E-03 (-0.3915296E-05) number of electron 63.9999928 magnetization augmentation part 0.4968786 magnetization Broyden mixing: rms(total) = 0.63753E-03 rms(broyden)= 0.63724E-03 rms(prec ) = 0.81696E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0105 8.2905 4.9228 2.8234 2.4168 2.1979 1.1132 1.1132 1.3141 1.1523 1.1523 0.9734 0.9734 0.9950 0.9950 0.9422 0.7933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3717.17833276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44978492 PAW double counting = 6602.51936554 -6504.59449604 entropy T*S EENTRO = 0.01888598 eigenvalues EBANDS = -668.70037630 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.43323293 eV energy without entropy = -134.45211891 energy(sigma->0) = -134.43952826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 368 total energy-change (2. order) :-0.1269602E-03 (-0.1718882E-05) number of electron 63.9999928 magnetization augmentation part 0.4970366 magnetization Broyden mixing: rms(total) = 0.45014E-03 rms(broyden)= 0.44971E-03 rms(prec ) = 0.53777E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9768 8.3077 5.2031 2.8566 2.4903 2.0169 1.0740 1.0740 1.3383 1.2053 1.2053 0.9978 0.9978 1.0478 1.0478 0.9251 0.9251 0.8919 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3717.16479957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44901528 PAW double counting = 6602.23783187 -6504.31287441 entropy T*S EENTRO = 0.01887935 eigenvalues EBANDS = -668.71334815 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.43335989 eV energy without entropy = -134.45223924 energy(sigma->0) = -134.43965301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5236820E-04 (-0.5011959E-06) number of electron 63.9999928 magnetization augmentation part 0.4970565 magnetization Broyden mixing: rms(total) = 0.32817E-03 rms(broyden)= 0.32806E-03 rms(prec ) = 0.38985E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0335 8.6739 5.6798 3.1242 2.4578 1.9811 1.9811 1.5303 1.0849 1.0849 1.0008 1.0008 1.1207 1.1207 1.0616 1.0616 0.9593 0.8398 0.8398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3717.16462728 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44895650 PAW double counting = 6602.69282889 -6504.76796585 entropy T*S EENTRO = 0.01888022 eigenvalues EBANDS = -668.71342047 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.43341226 eV energy without entropy = -134.45229248 energy(sigma->0) = -134.43970567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.3915207E-04 (-0.3306716E-06) number of electron 63.9999928 magnetization augmentation part 0.4970114 magnetization Broyden mixing: rms(total) = 0.21979E-03 rms(broyden)= 0.21966E-03 rms(prec ) = 0.25582E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0555 8.9541 6.0329 3.5015 2.5812 2.2231 2.1153 1.0637 1.0637 1.0111 1.0111 1.2674 1.2674 1.1403 1.1403 1.0459 0.9683 0.9246 0.9246 0.8178 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3717.17422719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44937376 PAW double counting = 6603.12916242 -6505.20435325 entropy T*S EENTRO = 0.01888220 eigenvalues EBANDS = -668.70422508 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.43345141 eV energy without entropy = -134.45233361 energy(sigma->0) = -134.43974548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1224535E-04 (-0.1530425E-06) number of electron 63.9999928 magnetization augmentation part 0.4969863 magnetization Broyden mixing: rms(total) = 0.13887E-03 rms(broyden)= 0.13882E-03 rms(prec ) = 0.15841E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0770 8.9049 6.3721 3.5516 2.5401 2.5401 1.9478 1.7863 1.7863 1.0835 1.0835 1.1605 1.1605 0.9952 0.9952 1.0734 0.9558 0.9558 0.9350 0.8560 0.8560 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3717.17782840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44942368 PAW double counting = 6603.10978177 -6505.18492136 entropy T*S EENTRO = 0.01888410 eigenvalues EBANDS = -668.70073917 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.43346366 eV energy without entropy = -134.45234775 energy(sigma->0) = -134.43975836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 320 total energy-change (2. order) :-0.5929391E-05 (-0.1539356E-06) number of electron 63.9999928 magnetization augmentation part 0.4969863 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1977.40594430 -Hartree energ DENC = -3717.17732357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.44921585 PAW double counting = 6602.89135430 -6504.96641532 entropy T*S EENTRO = 0.01888317 eigenvalues EBANDS = -668.70111975 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.43346959 eV energy without entropy = -134.45235275 energy(sigma->0) = -134.43976397 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7089 0.9892 0.7215 0.5201 (the norm of the test charge is 1.0000) 1 -72.5325 2 -71.7720 3 -71.7379 4 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1.71578 0.55733 0.55957 augment -20.23263 -19.96924 -21.03719 -0.09713 0.09925 -0.26711 Kinetic 777.36420 791.24382 789.03437 -8.97479 -3.01964 -5.05142 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -0.7107767 -3.3813681 -3.4369322 -1.0459726 0.2744096 -0.2949175 in kB -0.5272178 -2.5081256 -2.5493402 -0.7758489 0.2035430 -0.2187547 external PRESSURE = -1.8615612 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 2160.00 direct lattice vectors reciprocal lattice vectors 15.000000000 0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 0.000000000 0.000000000 0.000000000 12.000000000 0.000000000 0.000000000 0.083333333 length of vectors 15.000000000 12.000000000 12.000000000 0.066666667 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----------------------------------------------------------------------------------- 4.56669 5.36107 6.22911 0.173832 0.269858 -0.009877 10.96216 6.04795 6.62244 0.031528 -0.042605 0.087679 8.73169 5.46699 5.02814 0.068967 -0.059358 -0.021095 5.55385 6.77225 6.49084 -0.088375 0.072605 0.160062 2.84492 5.49703 5.93134 -0.076243 0.019097 0.002929 5.25596 3.74672 6.28523 0.014769 -0.010417 0.062414 10.40611 5.81618 4.98109 -0.099257 -0.215012 -0.076778 12.50559 6.78593 6.95178 -0.033317 -0.024637 -0.029256 9.98676 5.43845 7.94467 0.098486 0.017768 -0.092352 6.58791 7.14323 5.23944 -0.080292 0.169666 -0.185339 4.68391 7.97001 6.66591 -0.123874 -0.133490 0.159532 6.49418 6.52463 7.63291 -0.176291 0.074096 -0.211652 2.49118 6.94755 5.89964 -0.002352 -0.038647 -0.013971 2.08384 4.81305 7.01535 -0.058144 -0.013470 0.006138 2.48797 4.86684 4.62740 -0.032124 -0.019760 -0.037484 6.18527 3.50230 5.14080 -0.016444 0.000127 -0.006419 4.11596 2.78870 6.18942 -0.004001 -0.029951 0.007003 6.00235 3.53791 7.56122 -0.005779 -0.003004 -0.027753 6.29529 7.27467 4.32267 -0.172257 0.042833 0.154604 10.73620 7.06985 4.23118 0.032097 -0.040553 -0.010097 11.02823 4.62770 4.31674 0.145768 0.070321 0.018732 13.16909 7.05604 5.63970 0.024088 0.017171 -0.001680 13.37636 5.87665 7.75250 0.054724 -0.011468 0.030199 12.36785 8.07250 7.69689 0.013223 0.040439 0.027575 8.74071 6.22482 8.17004 -0.010709 0.021442 -0.003716 10.83062 5.57052 9.17476 0.017272 -0.001223 0.013207 9.61833 4.00318 7.77113 0.002756 -0.026961 0.001182 8.32991 4.62511 4.61936 0.175937 0.090121 0.035783 8.02765 6.20778 5.14533 0.126009 -0.234986 -0.039570 ----------------------------------------------------------------------------------- total drift: 0.017561 -0.012685 -0.007611 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.4334695855 eV energy without entropy= -134.4523527519 energy(sigma->0) = -134.43976397 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.2 % volume of typ 2: 1.6 % volume of typ 3: 0.1 % volume of typ 4: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 0.968 2.195 0.006 3.169 2 0.969 2.199 0.006 3.174 3 0.961 2.250 0.012 3.223 4 0.681 0.964 0.259 1.904 5 0.694 0.991 0.168 1.852 6 0.693 0.991 0.164 1.849 7 0.679 0.985 0.243 1.907 8 0.691 0.994 0.171 1.856 9 0.690 0.986 0.169 1.845 10 1.242 2.961 0.010 4.212 11 0.151 0.001 0.000 0.152 12 0.149 0.001 0.000 0.150 13 0.150 0.001 0.000 0.150 14 0.150 0.001 0.000 0.151 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.149 0.001 0.000 0.150 19 0.153 0.006 0.000 0.159 20 0.151 0.001 0.000 0.152 21 0.152 0.001 0.000 0.152 22 0.150 0.001 0.000 0.151 23 0.151 0.001 0.000 0.151 24 0.151 0.001 0.000 0.151 25 0.151 0.001 0.000 0.152 26 0.150 0.001 0.000 0.151 27 0.150 0.001 0.000 0.151 28 0.160 0.004 0.000 0.164 29 0.153 0.005 0.000 0.158 -------------------------------------------------- tot 11.14 15.54 1.21 27.89 total amount of memory used by VASP MPI-rank0 411355. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3188. kBytes fftplans : 79712. kBytes grid : 179635. kBytes one-center: 89. kBytes wavefun : 118731. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 151.676 User time (sec): 150.372 System time (sec): 1.304 Elapsed time (sec): 151.807 Maximum memory used (kb): 1185036. Average memory used (kb): N/A Minor page faults: 167328 Major page faults: 0 Voluntary context switches: 3066