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 21:59:13 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 0.448 0.518- 4 1.73 5 1.76 6 1.76 2 0.731 0.504 0.552- 8 1.74 9 1.75 7 1.75 3 0.581 0.458 0.419- 28 1.01 29 1.01 7 1.71 4 0.371 0.563 0.542- 11 1.47 12 1.48 10 1.66 1 1.73 5 0.189 0.459 0.494- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.350 0.313 0.524- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.693 0.485 0.415- 21 1.48 20 1.49 3 1.71 2 1.75 8 0.834 0.565 0.579- 23 1.50 22 1.50 24 1.50 2 1.74 9 0.666 0.453 0.662- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.440 0.590 0.437- 19 0.97 4 1.66 11 0.314 0.663 0.553- 4 1.47 12 0.433 0.544 0.636- 4 1.48 13 0.165 0.579 0.492- 5 1.49 14 0.138 0.402 0.585- 5 1.49 15 0.165 0.406 0.386- 5 1.49 16 0.412 0.293 0.429- 6 1.49 17 0.274 0.233 0.516- 6 1.49 18 0.399 0.295 0.630- 6 1.49 19 0.422 0.606 0.361- 10 0.97 20 0.716 0.589 0.353- 7 1.49 21 0.733 0.386 0.361- 7 1.48 22 0.879 0.587 0.470- 8 1.50 23 0.892 0.489 0.646- 8 1.50 24 0.825 0.672 0.641- 8 1.50 25 0.583 0.518 0.681- 9 1.49 26 0.723 0.464 0.765- 9 1.50 27 0.642 0.333 0.647- 9 1.49 28 0.554 0.388 0.386- 3 1.01 29 0.534 0.517 0.428- 3 1.01 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) 0.304433260 0.447833180 0.518491150 0.730893100 0.503606630 0.551802500 0.581328710 0.457736330 0.418780570 0.370802890 0.563413540 0.541696300 0.189343130 0.458926310 0.494480860 0.349739930 0.312956620 0.523812170 0.693071210 0.485047440 0.415170670 0.833856200 0.564698460 0.578986620 0.666437610 0.452880280 0.661951540 0.440013890 0.590374860 0.436971510 0.314349830 0.663236630 0.552687230 0.432610950 0.544160890 0.636408640 0.165315750 0.579457230 0.491812330 0.138404690 0.401631560 0.584656170 0.165216770 0.406207150 0.385848890 0.411770820 0.292521820 0.428544820 0.273705380 0.233120270 0.515741570 0.399312070 0.295408340 0.630041250 0.421871570 0.605632130 0.361237000 0.716116150 0.588813530 0.352578850 0.733473550 0.386201540 0.360600540 0.878569200 0.587408650 0.469964830 0.892298480 0.489202840 0.645961250 0.825126550 0.672106480 0.641249420 0.583091160 0.518294950 0.680767260 0.722684720 0.463728060 0.764582850 0.641846700 0.333121730 0.647454620 0.554486890 0.387744210 0.385918780 0.534262760 0.517496670 0.428220360 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) 0.30443326 0.44783318 0.51849115 0.73089310 0.50360663 0.55180250 0.58132871 0.45773633 0.41878057 0.37080289 0.56341354 0.54169630 0.18934313 0.45892631 0.49448086 0.34973993 0.31295662 0.52381217 0.69307121 0.48504744 0.41517067 0.83385620 0.56469846 0.57898662 0.66643761 0.45288028 0.66195154 0.44001389 0.59037486 0.43697151 0.31434983 0.66323663 0.55268723 0.43261095 0.54416089 0.63640864 0.16531575 0.57945723 0.49181233 0.13840469 0.40163156 0.58465617 0.16521677 0.40620715 0.38584889 0.41177082 0.29252182 0.42854482 0.27370538 0.23312027 0.51574157 0.39931207 0.29540834 0.63004125 0.42187157 0.60563213 0.36123700 0.71611615 0.58881353 0.35257885 0.73347355 0.38620154 0.36060054 0.87856920 0.58740865 0.46996483 0.89229848 0.48920284 0.64596125 0.82512655 0.67210648 0.64124942 0.58309116 0.51829495 0.68076726 0.72268472 0.46372806 0.76458285 0.64184670 0.33312173 0.64745462 0.55448689 0.38774421 0.38591878 0.53426276 0.51749667 0.42822036 position of ions in cartesian coordinates (Angst): 4.56649890 5.37399816 6.22189380 10.96339650 6.04327956 6.62163000 8.71993065 5.49283596 5.02536684 5.56204335 6.76096248 6.50035560 2.84014695 5.50711572 5.93377032 5.24609895 3.75547944 6.28574604 10.39606815 5.82056928 4.98204804 12.50784300 6.77638152 6.94783944 9.99656415 5.43456336 7.94341848 6.60020835 7.08449832 5.24365812 4.71524745 7.95883956 6.63224676 6.48916425 6.52993068 7.63690368 2.47973625 6.95348676 5.90174796 2.07607035 4.81957872 7.01587404 2.47825155 4.87448580 4.63018668 6.17656230 3.51026184 5.14253784 4.10558070 2.79744324 6.18889884 5.98968105 3.54490008 7.56049500 6.32807355 7.26758556 4.33484400 10.74174225 7.06576236 4.23094620 11.00210325 4.63441848 4.32720648 13.17853800 7.04890380 5.63957796 13.38447720 5.87043408 7.75153500 12.37689825 8.06527776 7.69499304 8.74636740 6.21953940 8.16920712 10.84027080 5.56473672 9.17499420 9.62770050 3.99746076 7.76945544 8.31730335 4.65293052 4.63102536 8.01394140 6.20996004 5.13864432 -------------------------------------------------------------------------------------------------------- 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 2429 Maximum index for augmentation-charges 4333 (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) : 0.4094952E+03 (-0.1591088E+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 = 1998.44201041 -Hartree energ DENC = -3507.71142789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.06588953 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.03003051 eigenvalues EBANDS = -341.93657518 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 409.49524791 eV energy without entropy = 409.52527843 energy(sigma->0) = 409.50525809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4204502E+03 (-0.4011427E+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 = 1998.44201041 -Hartree energ DENC = -3507.71142789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.06588953 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01042827 eigenvalues EBANDS = -762.42724937 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.95496750 eV energy without entropy = -10.96539577 energy(sigma->0) = -10.95844359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.1304880E+03 (-0.1298804E+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 = 1998.44201041 -Hartree energ DENC = -3507.71142789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.06588953 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.00923682 eigenvalues EBANDS = -892.91403247 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -141.44294205 eV energy without entropy = -141.45217887 energy(sigma->0) = -141.44602099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.7567990E+01 (-0.7556231E+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 = 1998.44201041 -Hartree energ DENC = -3507.71142789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.06588953 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01804562 eigenvalues EBANDS = -900.49083109 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.01093186 eV energy without entropy = -149.02897748 energy(sigma->0) = -149.01694707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1805637E+00 (-0.1804600E+00) number of electron 63.9999963 magnetization augmentation part 1.0401011 magnetization Broyden mixing: rms(total) = 0.24935E+01 rms(broyden)= 0.24924E+01 rms(prec ) = 0.28077E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1998.44201041 -Hartree energ DENC = -3507.71142789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 74.06588953 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01822469 eigenvalues EBANDS = -900.67157388 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.19149558 eV energy without entropy = -149.20972028 energy(sigma->0) = -149.19757048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) : 0.1248605E+02 (-0.3685869E+01) number of electron 63.9999966 magnetization augmentation part 0.6042053 magnetization Broyden mixing: rms(total) = 0.13275E+01 rms(broyden)= 0.13273E+01 rms(prec ) = 0.14202E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2759 1.2759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1998.44201041 -Hartree energ DENC = -3621.39335662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.86019378 PAW double counting = 3186.20920757 -3087.53265620 entropy T*S EENTRO = 0.01808536 eigenvalues EBANDS = -780.95492074 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.70544501 eV energy without entropy = -136.72353037 energy(sigma->0) = -136.71147346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1514727E+01 (-0.4717294E+00) number of electron 63.9999966 magnetization augmentation part 0.4756465 magnetization Broyden mixing: rms(total) = 0.59913E+00 rms(broyden)= 0.59891E+00 rms(prec ) = 0.66187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3193 1.2947 1.3438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1998.44201041 -Hartree energ DENC = -3667.32680118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.69191493 PAW double counting = 5408.07865618 -5309.92396733 entropy T*S EENTRO = 0.01491131 eigenvalues EBANDS = -736.81343347 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.19071770 eV energy without entropy = -135.20562901 energy(sigma->0) = -135.19568814 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.6280415E+00 (-0.8616977E-01) number of electron 63.9999966 magnetization augmentation part 0.5023028 magnetization Broyden mixing: rms(total) = 0.21319E+00 rms(broyden)= 0.21317E+00 rms(prec ) = 0.25533E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4934 2.2162 1.1320 1.1320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1998.44201041 -Hartree energ DENC = -3687.90878046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 87.49270633 PAW double counting = 6287.54403421 -6189.58895781 entropy T*S EENTRO = 0.01700332 eigenvalues EBANDS = -717.20668361 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.56267618 eV energy without entropy = -134.57967950 energy(sigma->0) = -134.56834395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) : 0.1712373E+00 (-0.2773299E-01) number of electron 63.9999967 magnetization augmentation part 0.5105788 magnetization Broyden mixing: rms(total) = 0.56879E-01 rms(broyden)= 0.56829E-01 rms(prec ) = 0.94655E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4371 2.2276 1.0676 1.2265 1.2265 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1998.44201041 -Hartree energ DENC = -3710.18979428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.01216761 PAW double counting = 6734.67279562 -6636.85370716 entropy T*S EENTRO = 0.01838036 eigenvalues EBANDS = -696.13928286 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.39143886 eV energy without entropy = -134.40981922 energy(sigma->0) = -134.39756565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) : 0.2450192E-01 (-0.6538314E-02) number of electron 63.9999967 magnetization augmentation part 0.5035240 magnetization Broyden mixing: rms(total) = 0.39712E-01 rms(broyden)= 0.39692E-01 rms(prec ) = 0.66390E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5704 2.2577 2.2577 0.9572 1.1896 1.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1998.44201041 -Hartree energ DENC = -3719.62035256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.37671341 PAW double counting = 6740.59851673 -6642.77548071 entropy T*S EENTRO = 0.01888115 eigenvalues EBANDS = -687.05321681 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.36693695 eV energy without entropy = -134.38581809 energy(sigma->0) = -134.37323066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.8783586E-02 (-0.1297291E-02) number of electron 63.9999967 magnetization augmentation part 0.5041625 magnetization Broyden mixing: rms(total) = 0.16702E-01 rms(broyden)= 0.16697E-01 rms(prec ) = 0.39119E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5438 2.4719 2.4719 1.0055 1.0055 1.1539 1.1539 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1998.44201041 -Hartree energ DENC = -3725.08771330 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.48076075 PAW double counting = 6686.91707978 -6589.05333597 entropy T*S EENTRO = 0.01825569 eigenvalues EBANDS = -681.72120216 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.35815336 eV energy without entropy = -134.37640905 energy(sigma->0) = -134.36423859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.3297669E-02 (-0.6160422E-03) number of electron 63.9999967 magnetization augmentation part 0.5044590 magnetization Broyden mixing: rms(total) = 0.13904E-01 rms(broyden)= 0.13902E-01 rms(prec ) = 0.28586E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6032 2.9054 2.6329 0.9505 1.1834 1.1834 1.1834 1.1834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1998.44201041 -Hartree energ DENC = -3729.88509641 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.63723640 PAW double counting = 6693.38543218 -6595.51410251 entropy T*S EENTRO = 0.01846986 eigenvalues EBANDS = -677.08479705 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.35485569 eV energy without entropy = -134.37332555 energy(sigma->0) = -134.36101231 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 441 total energy-change (2. order) :-0.4413301E-02 (-0.6896693E-03) number of electron 63.9999967 magnetization augmentation part 0.5041498 magnetization Broyden mixing: rms(total) = 0.10905E-01 rms(broyden)= 0.10899E-01 rms(prec ) = 0.17998E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6695 3.6135 2.4745 2.1161 1.1669 1.1669 0.9486 0.9347 0.9347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1998.44201041 -Hartree energ DENC = -3734.07670180 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.69228309 PAW double counting = 6666.69423726 -6568.80614546 entropy T*S EENTRO = 0.01895992 eigenvalues EBANDS = -672.96990386 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.35926899 eV energy without entropy = -134.37822891 energy(sigma->0) = -134.36558897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.5328336E-02 (-0.2620034E-03) number of electron 63.9999967 magnetization augmentation part 0.5043141 magnetization Broyden mixing: rms(total) = 0.99750E-02 rms(broyden)= 0.99707E-02 rms(prec ) = 0.13882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6619 4.0855 2.3795 2.3554 1.1959 1.1959 0.9314 0.9314 0.9412 0.9412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1998.44201041 -Hartree energ DENC = -3736.21867393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.73248567 PAW double counting = 6670.51805380 -6572.63014060 entropy T*S EENTRO = 0.01889571 eigenvalues EBANDS = -670.87321982 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.36459733 eV energy without entropy = -134.38349304 energy(sigma->0) = -134.37089590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4336775E-02 (-0.1958928E-03) number of electron 63.9999967 magnetization augmentation part 0.5050432 magnetization Broyden mixing: rms(total) = 0.43364E-02 rms(broyden)= 0.43307E-02 rms(prec ) = 0.75459E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7455 5.0039 2.3354 2.3354 1.2408 1.2408 1.2229 0.9766 0.9766 1.0613 1.0613 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1998.44201041 -Hartree energ DENC = -3736.89590364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.73093444 PAW double counting = 6671.43366979 -6573.54826445 entropy T*S EENTRO = 0.01872150 eigenvalues EBANDS = -670.19609359 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.36893410 eV energy without entropy = -134.38765560 energy(sigma->0) = -134.37517460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.4366363E-02 (-0.6170491E-04) number of electron 63.9999967 magnetization augmentation part 0.5045308 magnetization Broyden mixing: rms(total) = 0.44065E-02 rms(broyden)= 0.44044E-02 rms(prec ) = 0.62597E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7810 5.7006 2.7142 2.3463 1.4563 1.2288 1.2288 0.9975 0.9975 1.0653 0.9757 0.8799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1998.44201041 -Hartree energ DENC = -3737.29482210 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.72374930 PAW double counting = 6675.25568131 -6577.37157648 entropy T*S EENTRO = 0.01877292 eigenvalues EBANDS = -669.79310727 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.37330047 eV energy without entropy = -134.39207339 energy(sigma->0) = -134.37955811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2311666E-02 (-0.1397238E-04) number of electron 63.9999967 magnetization augmentation part 0.5046975 magnetization Broyden mixing: rms(total) = 0.38520E-02 rms(broyden)= 0.38518E-02 rms(prec ) = 0.52370E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8822 6.5677 3.0063 2.1693 2.0100 1.0892 1.0892 1.2548 1.2548 1.1910 0.9686 0.9925 0.9925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1998.44201041 -Hartree energ DENC = -3737.44524138 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.71536552 PAW double counting = 6674.63067898 -6576.74617126 entropy T*S EENTRO = 0.01873827 eigenvalues EBANDS = -669.63698410 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.37561213 eV energy without entropy = -134.39435040 energy(sigma->0) = -134.38185822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2896577E-02 (-0.5115825E-04) number of electron 63.9999967 magnetization augmentation part 0.5048194 magnetization Broyden mixing: rms(total) = 0.16716E-02 rms(broyden)= 0.16692E-02 rms(prec ) = 0.24619E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9081 7.0337 3.4987 2.3435 2.3435 1.1421 1.1421 1.1883 1.1883 1.0527 1.0527 1.0354 0.9570 0.8267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1998.44201041 -Hartree energ DENC = -3737.53355055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.70821539 PAW double counting = 6674.04449986 -6576.15929915 entropy T*S EENTRO = 0.01882585 eigenvalues EBANDS = -669.54520197 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.37850871 eV energy without entropy = -134.39733456 energy(sigma->0) = -134.38478399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.8896944E-03 (-0.1287603E-04) number of electron 63.9999967 magnetization augmentation part 0.5045581 magnetization Broyden mixing: rms(total) = 0.15943E-02 rms(broyden)= 0.15931E-02 rms(prec ) = 0.20265E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8862 7.4575 3.6644 2.3689 2.3689 1.1278 1.1278 1.1136 1.1136 0.9994 0.9994 1.1737 1.0192 1.0192 0.8533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1998.44201041 -Hartree energ DENC = -3737.58738048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.70832083 PAW double counting = 6675.83946206 -6577.95526936 entropy T*S EENTRO = 0.01883732 eigenvalues EBANDS = -669.49137062 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.37939840 eV energy without entropy = -134.39823572 energy(sigma->0) = -134.38567751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.3697723E-03 (-0.2373244E-05) number of electron 63.9999967 magnetization augmentation part 0.5043895 magnetization Broyden mixing: rms(total) = 0.13686E-02 rms(broyden)= 0.13684E-02 rms(prec ) = 0.17268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9647 7.7962 4.1514 2.5360 2.3992 2.0846 1.1705 1.1705 1.2231 1.2231 0.9786 0.9786 1.0578 0.9249 0.9249 0.8508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1998.44201041 -Hartree energ DENC = -3737.61384889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.70879020 PAW double counting = 6675.84835072 -6577.96416492 entropy T*S EENTRO = 0.01883822 eigenvalues EBANDS = -669.46573536 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.37976818 eV energy without entropy = -134.39860640 energy(sigma->0) = -134.38604758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 410 total energy-change (2. order) :-0.5303132E-03 (-0.4325678E-05) number of electron 63.9999967 magnetization augmentation part 0.5044326 magnetization Broyden mixing: rms(total) = 0.59716E-03 rms(broyden)= 0.59672E-03 rms(prec ) = 0.77640E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0199 8.3306 4.9630 2.8916 2.4756 2.1091 1.1319 1.1319 1.3179 1.1762 1.1762 0.9809 0.9809 0.9721 0.9721 0.9212 0.7881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1998.44201041 -Hartree energ DENC = -3737.62527302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.70920145 PAW double counting = 6674.72493277 -6576.84041491 entropy T*S EENTRO = 0.01881282 eigenvalues EBANDS = -669.45555944 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.38029849 eV energy without entropy = -134.39911131 energy(sigma->0) = -134.38656943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.1143846E-03 (-0.2467551E-05) number of electron 63.9999967 magnetization augmentation part 0.5046263 magnetization Broyden mixing: rms(total) = 0.71452E-03 rms(broyden)= 0.71411E-03 rms(prec ) = 0.82083E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9392 8.3958 4.9985 2.9062 2.4328 2.0618 1.1194 1.1194 1.1910 1.1910 1.2280 0.9484 0.9484 0.9606 0.9606 0.9154 0.7942 0.7942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1998.44201041 -Hartree energ DENC = -3737.60754323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.70811364 PAW double counting = 6674.54672691 -6576.66219876 entropy T*S EENTRO = 0.01880336 eigenvalues EBANDS = -669.47231665 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.38041287 eV energy without entropy = -134.39921624 energy(sigma->0) = -134.38668066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 360 total energy-change (2. order) :-0.2445595E-04 (-0.5512397E-06) number of electron 63.9999967 magnetization augmentation part 0.5045614 magnetization Broyden mixing: rms(total) = 0.50219E-03 rms(broyden)= 0.50206E-03 rms(prec ) = 0.58286E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9931 8.5880 5.3683 3.0333 2.5020 1.8829 1.8829 1.1428 1.1428 1.2835 1.2835 0.9934 0.9934 1.0266 1.0266 0.9887 0.9887 0.8744 0.8744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1998.44201041 -Hartree energ DENC = -3737.62021431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.70872472 PAW double counting = 6674.92168885 -6577.03729085 entropy T*S EENTRO = 0.01881295 eigenvalues EBANDS = -669.46016055 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.38043733 eV energy without entropy = -134.39925028 energy(sigma->0) = -134.38670831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 321 total energy-change (2. order) :-0.5683722E-04 (-0.8665444E-06) number of electron 63.9999967 magnetization augmentation part 0.5044804 magnetization Broyden mixing: rms(total) = 0.36134E-03 rms(broyden)= 0.36116E-03 rms(prec ) = 0.40923E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0177 8.7462 5.9100 3.2119 2.5220 2.4106 1.8936 1.1631 1.1631 1.0199 1.0199 1.2116 1.2116 1.0172 1.0172 1.1339 0.9535 0.9535 0.9503 0.8275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1998.44201041 -Hartree energ DENC = -3737.62146267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.70860334 PAW double counting = 6674.96455108 -6577.08004948 entropy T*S EENTRO = 0.01882246 eigenvalues EBANDS = -669.45896074 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.38049417 eV energy without entropy = -134.39931663 energy(sigma->0) = -134.38676832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1377039E-04 (-0.2329648E-06) number of electron 63.9999967 magnetization augmentation part 0.5045112 magnetization Broyden mixing: rms(total) = 0.18275E-03 rms(broyden)= 0.18265E-03 rms(prec ) = 0.21099E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0019 8.8161 6.2081 3.3172 2.4664 2.4664 1.9687 1.2865 1.2865 1.0619 1.0619 1.0244 1.0244 1.1661 1.1661 1.1893 0.9478 0.9478 0.9162 0.9162 0.8008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1998.44201041 -Hartree energ DENC = -3737.62054983 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.70843895 PAW double counting = 6674.85420704 -6576.96963433 entropy T*S EENTRO = 0.01881751 eigenvalues EBANDS = -669.45978913 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.38050794 eV energy without entropy = -134.39932545 energy(sigma->0) = -134.38678044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 337 total energy-change (2. order) :-0.4695104E-05 (-0.7763474E-07) number of electron 63.9999967 magnetization augmentation part 0.5045112 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1998.44201041 -Hartree energ DENC = -3737.62146476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.70843261 PAW double counting = 6674.86055572 -6576.97602844 entropy T*S EENTRO = 0.01881366 eigenvalues EBANDS = -669.45882327 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.38051263 eV energy without entropy = -134.39932629 energy(sigma->0) = -134.38678385 -------------------------------------------------------------------------------------------------------- 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 -71.7717 3 -71.6829 4 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104.32500 1.78365 0.56471 0.75521 augment -20.20705 -19.98154 -21.01599 -0.05418 0.16512 -0.25119 Kinetic 778.50707 793.14826 790.51750 -8.67964 -1.75701 -4.94128 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 0.4306959 -1.5503098 -2.7955227 -1.5640267 0.4767042 -0.4473459 in kB 0.3194682 -1.1499404 -2.0735755 -1.1601149 0.3535948 -0.3318183 external PRESSURE = -0.9680159 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 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----------------------------------------------------------------------------------- 4.56650 5.37400 6.22189 -0.063469 -0.013764 0.070807 10.96340 6.04328 6.62163 0.077697 -0.008038 0.027386 8.71993 5.49284 5.02537 0.658436 -0.420393 -0.030297 5.56204 6.76096 6.50036 -0.036834 0.101717 -0.165221 2.84015 5.50712 5.93377 -0.058209 -0.034922 -0.011721 5.24610 3.75548 6.28575 -0.002457 -0.034630 -0.001036 10.39607 5.82057 4.98205 -0.155284 -0.093979 0.013012 12.50784 6.77638 6.94784 0.052598 0.021825 0.026850 9.99656 5.43456 7.94342 -0.013383 -0.016292 -0.003710 6.60021 7.08450 5.24366 -0.033735 0.318195 -0.007263 4.71525 7.95884 6.63225 -0.305686 0.140897 0.239112 6.48916 6.52993 7.63690 -0.039464 0.003635 -0.008645 2.47974 6.95349 5.90175 0.004724 0.005013 -0.007627 2.07607 4.81958 7.01587 -0.020521 0.002002 0.000091 2.47825 4.87449 4.63019 -0.008148 -0.005056 -0.011436 6.17656 3.51026 5.14254 -0.013169 -0.008523 -0.003831 4.10558 2.79744 6.18890 -0.002615 -0.016409 0.008159 5.98968 3.54490 7.56049 0.011099 -0.001955 0.009250 6.32807 7.26759 4.33484 -0.283338 0.078189 -0.039972 10.74174 7.06576 4.23095 0.041698 0.010483 -0.023191 11.00210 4.63442 4.32721 0.228577 -0.101973 -0.081988 13.17854 7.04890 5.63958 0.004324 0.006978 -0.007468 13.38448 5.87043 7.75153 0.011761 -0.000348 0.001297 12.37690 8.06528 7.69499 0.004721 0.009584 0.007268 8.74637 6.21954 8.16921 0.027334 -0.002364 -0.000055 10.84027 5.56474 9.17499 0.009933 0.000667 -0.004221 9.62770 3.99746 7.76946 0.007279 -0.001850 0.004005 8.31730 4.65293 4.63103 0.107386 -0.217791 -0.086238 8.01394 6.20996 5.13864 -0.211256 0.279102 0.086682 ----------------------------------------------------------------------------------- total drift: 0.006578 -0.018699 -0.006585 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.3805126336 eV energy without entropy= -134.3993262936 energy(sigma->0) = -134.38678385 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.199 0.006 3.174 2 0.969 2.201 0.006 3.177 3 0.963 2.263 0.013 3.238 4 0.683 0.979 0.267 1.929 5 0.693 0.989 0.167 1.849 6 0.693 0.992 0.164 1.850 7 0.680 0.990 0.245 1.914 8 0.690 0.994 0.171 1.855 9 0.690 0.987 0.170 1.847 10 1.241 2.970 0.010 4.221 11 0.154 0.001 0.000 0.154 12 0.151 0.001 0.000 0.152 13 0.150 0.001 0.000 0.151 14 0.150 0.001 0.000 0.151 15 0.150 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 0.150 0.001 0.000 0.150 19 0.154 0.006 0.000 0.160 20 0.152 0.001 0.000 0.152 21 0.153 0.001 0.000 0.154 22 0.150 0.001 0.000 0.151 23 0.150 0.001 0.000 0.151 24 0.150 0.001 0.000 0.151 25 0.151 0.001 0.000 0.151 26 0.150 0.001 0.000 0.151 27 0.150 0.001 0.000 0.151 28 0.162 0.004 0.000 0.166 29 0.157 0.005 0.000 0.162 -------------------------------------------------- tot 11.16 15.59 1.22 27.97 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): 151.575 User time (sec): 150.451 System time (sec): 1.124 Elapsed time (sec): 151.744 Maximum memory used (kb): 1205956. Average memory used (kb): N/A Minor page faults: 161965 Major page faults: 0 Voluntary context switches: 2624