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 22:31:02 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 0.254 0.486 0.523- 4 1.74 5 1.76 6 1.76 2 0.778 0.468 0.548- 8 1.74 9 1.75 7 1.75 3 0.626 0.425 0.414- 28 1.01 29 1.02 7 1.72 4 0.322 0.601 0.544- 12 1.49 11 1.49 10 1.67 1 1.74 5 0.138 0.497 0.499- 13 1.49 14 1.49 15 1.49 1 1.76 6 0.299 0.351 0.528- 18 1.49 17 1.49 16 1.49 1 1.76 7 0.739 0.451 0.411- 21 1.49 20 1.50 3 1.72 2 1.75 8 0.881 0.529 0.575- 23 1.49 22 1.50 24 1.50 2 1.74 9 0.714 0.417 0.658- 25 1.49 27 1.49 26 1.50 2 1.75 10 0.395 0.621 0.440- 19 0.97 4 1.67 11 0.264 0.701 0.557- 4 1.49 12 0.381 0.582 0.641- 4 1.49 13 0.114 0.617 0.496- 5 1.49 14 0.088 0.440 0.589- 5 1.49 15 0.114 0.444 0.390- 5 1.49 16 0.361 0.330 0.433- 6 1.49 17 0.223 0.271 0.520- 6 1.49 18 0.348 0.333 0.635- 6 1.49 19 0.372 0.642 0.368- 10 0.97 20 0.764 0.554 0.348- 7 1.50 21 0.780 0.351 0.357- 7 1.49 22 0.926 0.552 0.466- 8 1.50 23 0.940 0.454 0.642- 8 1.49 24 0.873 0.637 0.637- 8 1.50 25 0.631 0.483 0.676- 9 1.49 26 0.771 0.428 0.760- 9 1.50 27 0.690 0.298 0.643- 9 1.49 28 0.601 0.354 0.382- 3 1.01 29 0.579 0.485 0.424- 3 1.02 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) 0.253576920 0.486317510 0.523175000 0.778301370 0.468126160 0.547520570 0.626405430 0.425481890 0.414468340 0.322308310 0.601174040 0.543556920 0.138466100 0.496898630 0.498979610 0.298524310 0.351151140 0.528191650 0.738926100 0.450663230 0.411243250 0.881432540 0.529284210 0.574804240 0.713948950 0.417453770 0.658091540 0.395381160 0.620533980 0.440485790 0.263652950 0.700567750 0.556932840 0.381296880 0.582007400 0.641152660 0.114090670 0.617397130 0.496383220 0.087517900 0.439522580 0.589130580 0.113923670 0.444224740 0.390372550 0.360730090 0.330476950 0.433171680 0.222547500 0.271027990 0.520379650 0.348079840 0.333368070 0.634562300 0.372125660 0.642300520 0.368137870 0.763867650 0.553562430 0.348091140 0.779899300 0.351029390 0.356741500 0.926354150 0.551811660 0.465822560 0.939570820 0.453617060 0.641957800 0.872801390 0.636837710 0.636920980 0.630615150 0.483025480 0.676284330 0.770612150 0.428369210 0.760352150 0.689758980 0.297618230 0.643046140 0.601073940 0.354030860 0.382133040 0.578644070 0.485088630 0.424330680 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) 0.25357692 0.48631751 0.52317500 0.77830137 0.46812616 0.54752057 0.62640543 0.42548189 0.41446834 0.32230831 0.60117404 0.54355692 0.13846610 0.49689863 0.49897961 0.29852431 0.35115114 0.52819165 0.73892610 0.45066323 0.41124325 0.88143254 0.52928421 0.57480424 0.71394895 0.41745377 0.65809154 0.39538116 0.62053398 0.44048579 0.26365295 0.70056775 0.55693284 0.38129688 0.58200740 0.64115266 0.11409067 0.61739713 0.49638322 0.08751790 0.43952258 0.58913058 0.11392367 0.44422474 0.39037255 0.36073009 0.33047695 0.43317168 0.22254750 0.27102799 0.52037965 0.34807984 0.33336807 0.63456230 0.37212566 0.64230052 0.36813787 0.76386765 0.55356243 0.34809114 0.77989930 0.35102939 0.35674150 0.92635415 0.55181166 0.46582256 0.93957082 0.45361706 0.64195780 0.87280139 0.63683771 0.63692098 0.63061515 0.48302548 0.67628433 0.77061215 0.42836921 0.76035215 0.68975898 0.29761823 0.64304614 0.60107394 0.35403086 0.38213304 0.57864407 0.48508863 0.42433068 position of ions in cartesian coordinates (Angst): 3.80365380 5.83581012 6.27810000 11.67452055 5.61751392 6.57024684 9.39608145 5.10578268 4.97362008 4.83462465 7.21408848 6.52268304 2.07699150 5.96278356 5.98775532 4.47786465 4.21381368 6.33829980 11.08389150 5.40795876 4.93491900 13.22148810 6.35141052 6.89765088 10.70923425 5.00944524 7.89709848 5.93071740 7.44640776 5.28582948 3.95479425 8.40681300 6.68319408 5.71945320 6.98408880 7.69383192 1.71136005 7.40876556 5.95659864 1.31276850 5.27427096 7.06956696 1.70885505 5.33069688 4.68447060 5.41095135 3.96572340 5.19806016 3.33821250 3.25233588 6.24455580 5.22119760 4.00041684 7.61474760 5.58188490 7.70760624 4.41765444 11.45801475 6.64274916 4.17709368 11.69848950 4.21235268 4.28089800 13.89531225 6.62173992 5.58987072 14.09356230 5.44340472 7.70349360 13.09202085 7.64205252 7.64305176 9.45922725 5.79630576 8.11541196 11.55918225 5.14043052 9.12422580 10.34638470 3.57141876 7.71655368 9.01610910 4.24837032 4.58559648 8.67966105 5.82106356 5.09196816 -------------------------------------------------------------------------------------------------------- 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 411353. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3186. 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 2427 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) : 0.4129234E+03 (-0.1581773E+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 = 1686.09494343 -Hartree energ DENC = -3199.66378249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.54933595 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = -0.00250377 eigenvalues EBANDS = -333.71994655 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 412.92342812 eV energy without entropy = 412.92593189 energy(sigma->0) = 412.92426271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 595 total energy-change (2. order) :-0.4229819E+03 (-0.4055998E+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 = 1686.09494343 -Hartree energ DENC = -3199.66378249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.54933595 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01141082 eigenvalues EBANDS = -756.71572768 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -10.05843843 eV energy without entropy = -10.06984925 energy(sigma->0) = -10.06224204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1299704E+03 (-0.1292555E+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 = 1686.09494343 -Hartree energ DENC = -3199.66378249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.54933595 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01249230 eigenvalues EBANDS = -886.68724038 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -140.02886965 eV energy without entropy = -140.04136195 energy(sigma->0) = -140.03303375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.8905396E+01 (-0.8884035E+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 = 1686.09494343 -Hartree energ DENC = -3199.66378249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.54933595 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01703843 eigenvalues EBANDS = -895.59718245 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -148.93426559 eV energy without entropy = -148.95130402 energy(sigma->0) = -148.93994506 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2436001E+00 (-0.2434776E+00) number of electron 64.0000013 magnetization augmentation part 1.0307790 magnetization Broyden mixing: rms(total) = 0.24792E+01 rms(broyden)= 0.24780E+01 rms(prec ) = 0.27938E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.09494343 -Hartree energ DENC = -3199.66378249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 73.54933595 PAW double counting = 1530.63699070 -1430.61760059 entropy T*S EENTRO = 0.01732676 eigenvalues EBANDS = -895.84107093 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -149.17786573 eV energy without entropy = -149.19519249 energy(sigma->0) = -149.18364132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) : 0.1245436E+02 (-0.3750907E+01) number of electron 64.0000013 magnetization augmentation part 0.5862077 magnetization Broyden mixing: rms(total) = 0.13111E+01 rms(broyden)= 0.13109E+01 rms(prec ) = 0.14033E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2671 1.2671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.09494343 -Hartree energ DENC = -3313.65586200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 81.39936527 PAW double counting = 3165.52550483 -3066.82760017 entropy T*S EENTRO = 0.02545141 eigenvalues EBANDS = -775.93129616 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -136.72350195 eV energy without entropy = -136.74895336 energy(sigma->0) = -136.73198575 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) : 0.1427734E+01 (-0.4997411E+00) number of electron 64.0000014 magnetization augmentation part 0.4593987 magnetization Broyden mixing: rms(total) = 0.60319E+00 rms(broyden)= 0.60297E+00 rms(prec ) = 0.66551E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3236 1.3236 1.3236 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.09494343 -Hartree energ DENC = -3358.17679280 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 85.15509157 PAW double counting = 5313.76136418 -5215.54648561 entropy T*S EENTRO = 0.02282567 eigenvalues EBANDS = -733.25270587 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -135.29576800 eV energy without entropy = -135.31859367 energy(sigma->0) = -135.30337655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.6295154E+00 (-0.9165872E-01) number of electron 64.0000013 magnetization augmentation part 0.4911667 magnetization Broyden mixing: rms(total) = 0.21105E+00 rms(broyden)= 0.21103E+00 rms(prec ) = 0.25157E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4894 2.2317 1.1182 1.1182 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.09494343 -Hartree energ DENC = -3378.26990639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 86.96526563 PAW double counting = 6189.24422061 -6091.22031386 entropy T*S EENTRO = 0.01941915 eigenvalues EBANDS = -714.14587264 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.66625263 eV energy without entropy = -134.68567178 energy(sigma->0) = -134.67272568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) : 0.1585353E+00 (-0.3003426E-01) number of electron 64.0000013 magnetization augmentation part 0.4969517 magnetization Broyden mixing: rms(total) = 0.59508E-01 rms(broyden)= 0.59460E-01 rms(prec ) = 0.94441E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3824 2.2096 1.1615 1.1615 0.9968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.09494343 -Hartree energ DENC = -3400.16902058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.49362290 PAW double counting = 6655.97235857 -6558.08722475 entropy T*S EENTRO = 0.01673812 eigenvalues EBANDS = -693.47512650 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50771737 eV energy without entropy = -134.52445549 energy(sigma->0) = -134.51329675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) : 0.1953255E-01 (-0.5378806E-02) number of electron 64.0000013 magnetization augmentation part 0.4906913 magnetization Broyden mixing: rms(total) = 0.39546E-01 rms(broyden)= 0.39530E-01 rms(prec ) = 0.66624E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4780 2.0356 2.0356 0.9634 1.1777 1.1777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.09494343 -Hartree energ DENC = -3407.56118649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.77944654 PAW double counting = 6651.56199369 -6553.66849660 entropy T*S EENTRO = 0.01498553 eigenvalues EBANDS = -686.35586236 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48818482 eV energy without entropy = -134.50317035 energy(sigma->0) = -134.49318000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.7883725E-02 (-0.9615197E-03) number of electron 64.0000013 magnetization augmentation part 0.4901293 magnetization Broyden mixing: rms(total) = 0.18177E-01 rms(broyden)= 0.18173E-01 rms(prec ) = 0.42265E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5282 2.4169 2.4169 1.0347 1.0347 1.1329 1.1329 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.09494343 -Hartree energ DENC = -3412.81230048 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 88.92030256 PAW double counting = 6612.87147601 -6514.94455926 entropy T*S EENTRO = 0.01532601 eigenvalues EBANDS = -681.27148081 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48030109 eV energy without entropy = -134.49562711 energy(sigma->0) = -134.48540976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) : 0.3836258E-02 (-0.7100575E-03) number of electron 64.0000013 magnetization augmentation part 0.4902523 magnetization Broyden mixing: rms(total) = 0.12155E-01 rms(broyden)= 0.12153E-01 rms(prec ) = 0.27584E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5968 3.0136 2.5037 0.9197 1.1792 1.1792 1.1909 1.1909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.09494343 -Hartree energ DENC = -3418.83165758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.11434117 PAW double counting = 6601.54351307 -6503.60214296 entropy T*S EENTRO = 0.01548537 eigenvalues EBANDS = -675.45693877 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47646484 eV energy without entropy = -134.49195021 energy(sigma->0) = -134.48162663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 465 total energy-change (2. order) :-0.3003598E-02 (-0.3019468E-03) number of electron 64.0000013 magnetization augmentation part 0.4902903 magnetization Broyden mixing: rms(total) = 0.86550E-02 rms(broyden)= 0.86536E-02 rms(prec ) = 0.17420E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7992 4.2197 2.3831 2.3831 1.1279 1.1279 0.9581 1.0969 1.0969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.09494343 -Hartree energ DENC = -3422.55144308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.16950419 PAW double counting = 6577.96288421 -6480.00797923 entropy T*S EENTRO = 0.01498271 eigenvalues EBANDS = -671.80835211 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.47946843 eV energy without entropy = -134.49445115 energy(sigma->0) = -134.48446267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 456 total energy-change (2. order) :-0.7930019E-02 (-0.2817485E-03) number of electron 64.0000013 magnetization augmentation part 0.4906958 magnetization Broyden mixing: rms(total) = 0.51128E-02 rms(broyden)= 0.51113E-02 rms(prec ) = 0.83849E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8365 4.8569 2.6689 2.3003 1.1522 1.1522 1.2323 1.2323 0.9668 0.9668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.09494343 -Hartree energ DENC = -3425.85867003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.21489903 PAW double counting = 6580.74900596 -6482.79234706 entropy T*S EENTRO = 0.01465432 eigenvalues EBANDS = -668.55587553 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.48739845 eV energy without entropy = -134.50205277 energy(sigma->0) = -134.49228323 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.5492201E-02 (-0.8366653E-04) number of electron 64.0000013 magnetization augmentation part 0.4915511 magnetization Broyden mixing: rms(total) = 0.42482E-02 rms(broyden)= 0.42471E-02 rms(prec ) = 0.61922E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8892 5.6827 2.7408 2.2093 1.9793 1.1302 1.1302 1.0918 1.0918 0.9836 0.8520 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.09494343 -Hartree energ DENC = -3426.23915140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19794047 PAW double counting = 6579.05998621 -6481.10422882 entropy T*S EENTRO = 0.01505751 eigenvalues EBANDS = -668.16342949 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49289065 eV energy without entropy = -134.50794816 energy(sigma->0) = -134.49790982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4050785E-02 (-0.5168643E-04) number of electron 64.0000013 magnetization augmentation part 0.4910504 magnetization Broyden mixing: rms(total) = 0.32400E-02 rms(broyden)= 0.32389E-02 rms(prec ) = 0.44606E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9602 6.6477 3.0044 2.2329 2.0044 1.3141 1.3141 1.1221 1.1221 0.9390 0.9310 0.9310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.09494343 -Hartree energ DENC = -3426.58119917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.19473288 PAW double counting = 6585.03833292 -6487.08467343 entropy T*S EENTRO = 0.01522219 eigenvalues EBANDS = -667.82029170 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49694144 eV energy without entropy = -134.51216363 energy(sigma->0) = -134.50201550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1519668E-02 (-0.2371798E-04) number of electron 64.0000013 magnetization augmentation part 0.4909754 magnetization Broyden mixing: rms(total) = 0.11841E-02 rms(broyden)= 0.11833E-02 rms(prec ) = 0.22585E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9991 7.0749 3.4752 2.4490 2.2652 1.1164 1.1164 1.2577 1.2577 1.2086 0.9115 0.9115 0.9456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.09494343 -Hartree energ DENC = -3426.58947576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18882544 PAW double counting = 6586.98407357 -6489.02986653 entropy T*S EENTRO = 0.01491252 eigenvalues EBANDS = -667.80786521 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.49846111 eV energy without entropy = -134.51337362 energy(sigma->0) = -134.50343195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1572372E-02 (-0.1864409E-04) number of electron 64.0000013 magnetization augmentation part 0.4908095 magnetization Broyden mixing: rms(total) = 0.18155E-02 rms(broyden)= 0.18150E-02 rms(prec ) = 0.22473E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9714 7.5235 3.6026 2.3623 2.3623 1.4534 1.0379 1.0379 1.1737 1.1737 1.1591 0.9155 0.9129 0.9129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.09494343 -Hartree energ DENC = -3426.69648065 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18948466 PAW double counting = 6588.45166500 -6490.49813724 entropy T*S EENTRO = 0.01495780 eigenvalues EBANDS = -667.70245792 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50003348 eV energy without entropy = -134.51499128 energy(sigma->0) = -134.50501941 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 376 total energy-change (2. order) :-0.3639541E-03 (-0.1448554E-05) number of electron 64.0000013 magnetization augmentation part 0.4907316 magnetization Broyden mixing: rms(total) = 0.12580E-02 rms(broyden)= 0.12579E-02 rms(prec ) = 0.16234E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0895 8.2144 4.1198 2.5844 2.5844 1.8686 1.5154 1.1263 1.1263 1.1104 1.1104 0.9157 1.0060 0.9851 0.9851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.09494343 -Hartree energ DENC = -3426.70503638 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18881375 PAW double counting = 6587.25555677 -6489.30193542 entropy T*S EENTRO = 0.01499991 eigenvalues EBANDS = -667.69373093 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50039743 eV energy without entropy = -134.51539735 energy(sigma->0) = -134.50539741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.5925216E-03 (-0.1147367E-04) number of electron 64.0000013 magnetization augmentation part 0.4909669 magnetization Broyden mixing: rms(total) = 0.11125E-02 rms(broyden)= 0.11120E-02 rms(prec ) = 0.12986E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0359 8.3898 4.5554 2.7892 2.3760 1.8841 1.3150 1.3150 1.1094 1.1094 1.0371 1.0371 0.9980 0.9980 0.9137 0.7115 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.09494343 -Hartree energ DENC = -3426.66849001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18636512 PAW double counting = 6584.70611734 -6486.75203116 entropy T*S EENTRO = 0.01511099 eigenvalues EBANDS = -667.72899710 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50098996 eV energy without entropy = -134.51610095 energy(sigma->0) = -134.50602695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 416 total energy-change (2. order) :-0.3910682E-04 (-0.1374390E-05) number of electron 64.0000013 magnetization augmentation part 0.4909421 magnetization Broyden mixing: rms(total) = 0.82623E-03 rms(broyden)= 0.82604E-03 rms(prec ) = 0.95200E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9959 8.3946 4.6881 2.8083 2.4819 1.8879 1.1698 1.1698 1.3268 1.3268 1.1124 1.1124 0.9746 0.9746 0.9099 0.7979 0.7979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.09494343 -Hartree energ DENC = -3426.68660437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18732536 PAW double counting = 6585.41823038 -6487.46421443 entropy T*S EENTRO = 0.01507110 eigenvalues EBANDS = -667.71177198 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50102906 eV energy without entropy = -134.51610016 energy(sigma->0) = -134.50605276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.6287115E-04 (-0.1950997E-05) number of electron 64.0000013 magnetization augmentation part 0.4908422 magnetization Broyden mixing: rms(total) = 0.29189E-03 rms(broyden)= 0.29142E-03 rms(prec ) = 0.37644E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0680 8.5267 5.5369 2.7452 2.7452 2.0882 2.0882 1.1341 1.1341 1.1777 1.1777 1.0219 1.0219 1.1136 0.9483 0.9483 0.8737 0.8737 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.09494343 -Hartree energ DENC = -3426.69162898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18738063 PAW double counting = 6585.54816640 -6487.59396997 entropy T*S EENTRO = 0.01501623 eigenvalues EBANDS = -667.70699111 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50109193 eV energy without entropy = -134.51610817 energy(sigma->0) = -134.50609735 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.5117379E-04 (-0.4230289E-06) number of electron 64.0000013 magnetization augmentation part 0.4908697 magnetization Broyden mixing: rms(total) = 0.14790E-03 rms(broyden)= 0.14773E-03 rms(prec ) = 0.18142E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0788 8.8946 5.9796 3.3027 2.5762 2.2270 1.9068 1.0855 1.0855 1.3027 1.0887 1.0887 1.1421 1.1421 0.9359 0.9359 0.9355 0.8946 0.8946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.09494343 -Hartree energ DENC = -3426.68312580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18696957 PAW double counting = 6585.49923260 -6487.54506365 entropy T*S EENTRO = 0.01502584 eigenvalues EBANDS = -667.71511653 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50114311 eV energy without entropy = -134.51616895 energy(sigma->0) = -134.50615172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 336 total energy-change (2. order) :-0.1505353E-04 (-0.1384643E-06) number of electron 64.0000013 magnetization augmentation part 0.4908748 magnetization Broyden mixing: rms(total) = 0.12409E-03 rms(broyden)= 0.12407E-03 rms(prec ) = 0.14354E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0630 8.9183 6.1302 3.3983 2.5286 2.1769 1.7759 1.7759 1.1283 1.1283 1.2020 1.2020 1.0632 1.0632 1.1092 0.9951 0.9951 0.9093 0.8488 0.8488 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.09494343 -Hartree energ DENC = -3426.68983966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18729666 PAW double counting = 6585.62525630 -6487.67112486 entropy T*S EENTRO = 0.01501863 eigenvalues EBANDS = -667.70870010 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50115816 eV energy without entropy = -134.51617679 energy(sigma->0) = -134.50616437 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 328 total energy-change (2. order) :-0.6572003E-05 (-0.5750475E-07) number of electron 64.0000013 magnetization augmentation part 0.4908748 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 5.46929015 Ewald energy TEWEN = 1686.09494343 -Hartree energ DENC = -3426.69729799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 89.18756375 PAW double counting = 6585.69446211 -6487.74038736 entropy T*S EENTRO = 0.01502010 eigenvalues EBANDS = -667.70146022 atomic energy EATOM = 2081.17670128 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -134.50116473 eV energy without entropy = -134.51618484 energy(sigma->0) = -134.50617143 -------------------------------------------------------------------------------------------------------- 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 -72.3371 2 -71.9360 3 -72.2348 4 -93.2365 5 -92.9080 6 -93.0115 7 -92.7678 8 -92.6871 9 -92.6180 10 -80.0557 11 -40.1210 12 -40.0683 13 -40.1576 14 -40.0028 15 -40.0223 16 -40.1251 17 -40.2680 18 -40.1640 19 -44.3936 20 -39.6707 21 -39.7097 22 -39.9948 23 -39.8145 24 -39.8127 25 -39.7260 26 -39.7856 27 -39.7688 28 -42.9385 29 -42.8213 E-fermi : -5.0784 XC(G=0): -1.8707 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0.5000 0.0000 band No. band energies occupation 1 -24.4104 2.00000 2 -20.3962 2.00000 3 -20.0932 2.00000 4 -19.6073 2.00000 5 -13.4749 2.00000 6 -12.9914 2.00000 7 -12.7744 2.00000 8 -12.6956 2.00000 9 -12.1277 2.00000 10 -11.4083 2.00000 11 -11.2340 2.00000 12 -10.7042 2.00000 13 -9.4008 2.00000 14 -9.2798 2.00000 15 -9.0491 2.00000 16 -8.8850 2.00000 17 -8.6690 2.00000 18 -8.4360 2.00000 19 -8.1374 2.00000 20 -8.0444 2.00000 21 -7.7852 2.00000 22 -7.6477 2.00000 23 -7.4184 2.00000 24 -7.3005 2.00000 25 -7.2686 2.00000 26 -7.1998 2.00000 27 -7.1086 2.00000 28 -6.9711 2.00000 29 -6.8144 2.00000 30 -5.7744 2.00001 31 -5.4995 2.01121 32 -5.2420 1.98880 33 -0.5766 -0.00000 34 -0.2216 -0.00000 35 -0.0365 -0.00000 36 0.0785 -0.00000 37 0.1257 -0.00000 38 0.4491 0.00000 39 0.4879 0.00000 40 0.6692 0.00000 41 0.7444 0.00000 42 0.7969 0.00000 43 0.8916 0.00000 44 0.9266 0.00000 45 0.9760 0.00000 46 1.0213 0.00000 47 1.1181 0.00000 k-point 3 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.4104 2.00000 2 -20.3962 2.00000 3 -20.0932 2.00000 4 -19.6073 2.00000 5 -13.4748 2.00000 6 -12.9914 2.00000 7 -12.7744 2.00000 8 -12.6956 2.00000 9 -12.1277 2.00000 10 -11.4084 2.00000 11 -11.2340 2.00000 12 -10.7042 2.00000 13 -9.4008 2.00000 14 -9.2798 2.00000 15 -9.0491 2.00000 16 -8.8849 2.00000 17 -8.6690 2.00000 18 -8.4360 2.00000 19 -8.1375 2.00000 20 -8.0443 2.00000 21 -7.7850 2.00000 22 -7.6477 2.00000 23 -7.4185 2.00000 24 -7.3006 2.00000 25 -7.2686 2.00000 26 -7.2000 2.00000 27 -7.1088 2.00000 28 -6.9713 2.00000 29 -6.8143 2.00000 30 -5.7742 2.00001 31 -5.4992 2.01127 32 -5.2419 1.98873 33 -0.5789 -0.00000 34 -0.2838 -0.00000 35 0.0075 -0.00000 36 0.0909 -0.00000 37 0.1629 -0.00000 38 0.3685 0.00000 39 0.5368 0.00000 40 0.5999 0.00000 41 0.7054 0.00000 42 0.7409 0.00000 43 0.8831 0.00000 44 0.9844 0.00000 45 1.0249 0.00000 46 1.1559 0.00000 47 1.1784 0.00000 k-point 4 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.4103 2.00000 2 -20.3962 2.00000 3 -20.0932 2.00000 4 -19.6073 2.00000 5 -13.4748 2.00000 6 -12.9913 2.00000 7 -12.7743 2.00000 8 -12.6956 2.00000 9 -12.1277 2.00000 10 -11.4082 2.00000 11 -11.2339 2.00000 12 -10.7040 2.00000 13 -9.4007 2.00000 14 -9.2797 2.00000 15 -9.0490 2.00000 16 -8.8848 2.00000 17 -8.6689 2.00000 18 -8.4359 2.00000 19 -8.1373 2.00000 20 -8.0443 2.00000 21 -7.7852 2.00000 22 -7.6477 2.00000 23 -7.4183 2.00000 24 -7.3005 2.00000 25 -7.2686 2.00000 26 -7.1999 2.00000 27 -7.1087 2.00000 28 -6.9712 2.00000 29 -6.8143 2.00000 30 -5.7742 2.00001 31 -5.4991 2.01128 32 -5.2417 1.98828 33 -0.5826 -0.00000 34 -0.2165 -0.00000 35 0.0038 -0.00000 36 0.1043 -0.00000 37 0.2150 -0.00000 38 0.4178 0.00000 39 0.4990 0.00000 40 0.6089 0.00000 41 0.6884 0.00000 42 0.8327 0.00000 43 0.8521 0.00000 44 0.9464 0.00000 45 1.0099 0.00000 46 1.0204 0.00000 47 1.0797 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.788 16.554 -0.000 -0.000 -0.000 0.000 0.000 -0.000 16.554 19.876 -0.000 -0.000 -0.000 0.001 0.000 -0.000 -0.000 -0.000 -7.139 -0.002 -0.001 -9.858 -0.004 -0.001 -0.000 -0.000 -0.002 -7.090 -0.009 -0.004 -9.781 -0.013 -0.000 -0.000 -0.001 -0.009 -7.138 -0.001 -0.013 -9.857 0.000 0.001 -9.858 -0.004 -0.001 -12.955 -0.006 -0.002 0.000 0.000 -0.004 -9.781 -0.013 -0.006 -12.836 -0.021 -0.000 -0.000 -0.001 -0.013 -9.857 -0.002 -0.021 -12.954 total augmentation occupancy for first ion, spin component: 1 7.510 -3.435 -0.018 0.002 0.016 0.004 -0.002 -0.006 -3.435 1.648 0.028 0.002 -0.010 -0.003 0.001 0.004 -0.018 0.028 2.359 0.014 0.023 -0.432 -0.008 -0.006 0.002 0.002 0.014 2.058 0.054 -0.009 -0.243 -0.033 0.016 -0.010 0.023 0.054 2.351 -0.006 -0.034 -0.430 0.004 -0.003 -0.432 -0.009 -0.006 0.087 0.002 0.002 -0.002 0.001 -0.008 -0.243 -0.034 0.002 0.033 0.010 -0.006 0.004 -0.006 -0.033 -0.430 0.002 0.010 0.086 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 5.46929 5.46929 5.46929 Ewald 2159.57913 -229.49568 -243.99035 222.99136 -66.13173 9.39250 Hartree 2501.31559 480.56556 444.80777 126.99273 -51.06309 1.96293 E(xc) -230.14295 -230.86853 -230.78954 0.20241 -0.02155 0.11242 Local -5300.77933 -905.36321 -854.51415 -346.38165 117.78498 -6.22101 n-local 108.74863 106.77447 104.49383 1.31132 0.65100 0.29887 augment -20.34088 -20.09371 -20.92086 0.07635 0.21939 -0.26941 Kinetic 773.12370 789.55969 792.08525 -4.98567 -1.41186 -5.30760 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.0268161 -3.4521209 -3.3587478 0.2068621 0.0271380 -0.0312936 in kB -2.2451371 -2.5606064 -2.4913471 0.1534397 0.0201296 -0.0232120 external PRESSURE = -2.4323635 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 0.083333333 0.083333333 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.369E+02 0.217E+02 -.170E+02 -.369E+02 -.203E+02 0.172E+02 0.217E-01 -.141E+01 -.236E+00 0.653E-04 0.542E-04 0.169E-04 -.340E+02 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0.442E+02 -.135E+02 -.975E+01 -.471E+02 0.132E+02 0.752E+00 0.294E+01 0.367E+00 -.158E-04 0.250E-04 -.125E-04 0.322E+02 0.710E+02 0.385E+02 -.349E+02 -.771E+02 -.412E+02 0.271E+01 0.617E+01 0.274E+01 -.365E-04 -.450E-04 -.350E-04 0.505E+02 -.472E+02 0.247E+01 -.555E+02 0.522E+02 -.160E+01 0.508E+01 -.505E+01 -.877E+00 -.452E-04 0.466E-04 0.804E-05 ----------------------------------------------------------------------------------------------- 0.305E+02 -.491E+01 0.148E+02 -.142E-13 0.142E-13 -.124E-13 -.305E+02 0.493E+01 -.148E+02 -.313E-03 0.966E-04 -.749E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.80365 5.83581 6.27810 0.001144 -0.024021 0.008447 11.67452 5.61751 6.57025 -0.028619 0.012019 -0.048813 9.39608 5.10578 4.97362 -0.139553 0.047937 0.003523 4.83462 7.21409 6.52268 0.077723 0.012403 -0.139511 2.07699 5.96278 5.98776 0.046202 -0.000241 0.012402 4.47786 4.21381 6.33830 -0.016336 0.033534 -0.016631 11.08389 5.40796 4.93492 0.086923 0.057488 0.020963 13.22149 6.35141 6.89765 -0.042741 -0.028655 0.083666 10.70923 5.00945 7.89710 -0.006764 -0.012894 0.027768 5.93072 7.44641 5.28583 -0.033151 -0.020387 0.055834 3.95479 8.40681 6.68319 -0.006535 0.001136 0.019887 5.71945 6.98409 7.69383 0.014135 -0.006829 0.026184 1.71136 7.40877 5.95660 0.007985 0.002318 -0.005247 1.31277 5.27427 7.06957 0.063376 0.006477 -0.030894 1.70886 5.33070 4.68447 -0.000206 -0.001404 -0.009822 5.41095 3.96572 5.19806 0.006083 -0.011487 0.000625 3.33821 3.25234 6.24456 0.009185 -0.001311 0.010708 5.22120 4.00042 7.61475 0.007881 -0.003935 0.004577 5.58188 7.70761 4.41765 0.008011 -0.013993 0.025310 11.45801 6.64275 4.17709 -0.010107 -0.021601 0.006687 11.69849 4.21235 4.28090 -0.021692 -0.004662 -0.003372 13.89531 6.62174 5.58987 0.010714 -0.005275 -0.014786 14.09356 5.44340 7.70349 -0.085002 0.022028 -0.004523 13.09202 7.64205 7.64305 -0.003925 0.004854 -0.012841 9.45923 5.79631 8.11541 -0.003627 -0.001006 -0.007535 11.55918 5.14043 9.12423 -0.009115 -0.000231 -0.010726 10.34638 3.57142 7.71655 0.005843 0.008903 0.002591 9.01611 4.24837 4.58560 -0.021024 0.007824 -0.000879 8.67966 5.82106 5.09197 0.083192 -0.058991 -0.003590 ----------------------------------------------------------------------------------- total drift: -0.003317 0.020241 0.019284 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -134.5011647335 eV energy without entropy= -134.5161848354 energy(sigma->0) = -134.50617143 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.969 2.195 0.006 3.169 2 0.969 2.198 0.006 3.174 3 0.956 2.250 0.013 3.219 4 0.681 0.969 0.261 1.911 5 0.694 0.988 0.167 1.849 6 0.692 0.992 0.164 1.849 7 0.679 0.982 0.240 1.901 8 0.691 0.992 0.170 1.853 9 0.690 0.987 0.169 1.846 10 1.246 2.938 0.010 4.195 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.153 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 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.150 18 0.150 0.001 0.000 0.150 19 0.154 0.006 0.000 0.160 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 0.150 0.001 0.000 0.151 24 0.150 0.001 0.000 0.151 25 0.150 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 0.161 0.004 0.000 0.165 29 0.159 0.004 0.000 0.163 -------------------------------------------------- tot 11.15 15.51 1.21 27.87 total amount of memory used by VASP MPI-rank0 411353. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3186. 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): 23.629 User time (sec): 22.329 System time (sec): 1.300 Elapsed time (sec): 23.739 Maximum memory used (kb): 1201208. Average memory used (kb): N/A Minor page faults: 164692 Major page faults: 0 Voluntary context switches: 347