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 2024.09.30 09:14:42 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 = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 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 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 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 = 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 = 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 = 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 O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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 H 15Jun2001 : energy of atom 3 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 0.456 0.268 0.487- 6 1.63 5 1.64 2 0.535 0.494 0.365- 6 1.64 8 1.65 3 0.311 0.358 0.699- 7 1.65 5 1.65 4 0.254 0.611 0.609- 18 0.96 7 1.66 5 0.326 0.241 0.584- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.584 0.350 0.428- 11 1.49 12 1.50 1 1.63 2 1.64 7 0.241 0.502 0.734- 13 1.49 14 1.50 3 1.65 4 1.66 8 0.565 0.656 0.356- 15 1.48 16 1.49 17 1.50 2 1.65 9 0.347 0.110 0.652- 5 1.49 10 0.204 0.238 0.497- 5 1.49 11 0.642 0.268 0.318- 6 1.49 12 0.682 0.375 0.538- 6 1.50 13 0.094 0.484 0.753- 7 1.49 14 0.311 0.553 0.856- 7 1.50 15 0.439 0.722 0.313- 8 1.48 16 0.675 0.684 0.259- 8 1.49 17 0.604 0.708 0.491- 8 1.50 18 0.341 0.650 0.593- 4 0.96 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 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 : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.455989450 0.268169660 0.487490850 0.534958940 0.494276040 0.365391840 0.311167720 0.357585700 0.698885910 0.253993210 0.611386530 0.608801810 0.325716950 0.240528740 0.583502180 0.583664890 0.350123920 0.427778070 0.240995330 0.502333530 0.733606220 0.564964390 0.655798640 0.355916140 0.347118370 0.110393830 0.651970770 0.203879780 0.237881720 0.496926340 0.642021280 0.268016300 0.318270340 0.682111060 0.374866240 0.537633490 0.094286340 0.484026490 0.753048460 0.310781900 0.553289390 0.855618660 0.439214410 0.721585400 0.312907900 0.674502950 0.683856190 0.258638120 0.603746360 0.708229860 0.491224870 0.340973080 0.650170030 0.593445770 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 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 2 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050000000 0.000000000 0.000000000 0.500000000 Length of vectors 0.050000000 0.050000000 0.050000000 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 8 irreducible k-points: Following reciprocal coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.500000 0.000000 0.000000 1.000000 0.000000 0.500000 0.000000 1.000000 0.000000 0.000000 0.500000 1.000000 0.500000 0.500000 0.000000 1.000000 0.000000 0.500000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 0.500000 0.500000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.050000 0.000000 0.000000 1.000000 0.000000 0.050000 0.000000 1.000000 0.000000 0.000000 0.050000 1.000000 0.050000 0.050000 0.000000 1.000000 0.000000 0.050000 0.050000 1.000000 0.050000 0.000000 0.050000 1.000000 0.050000 0.050000 0.050000 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 8 k-points in BZ NKDIM = 8 number of bands NBANDS= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 max aug-charges IRDMAX= 4378 dimension x,y,z NGX = 50 NGY = 50 NGZ = 50 dimension x,y,z NGXF= 100 NGYF= 100 NGZF= 100 support grid NGXF= 100 NGYF= 100 NGZF= 100 ions per type = 4 4 10 NGX,Y,Z is equivalent to a cutoff of 8.31, 8.31, 8.31 a.u. NGXF,Y,Z is equivalent to a cutoff of 16.62, 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. 16.31 16.31 16.31*2*pi/ulx,y,z ENINI = 400.0 initial cutoff ENAUG = 605.4 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 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= -0.229E-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 = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 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 = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 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 10 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 : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.05000000 0.00000000 0.00000000 0.125 0.00000000 0.05000000 0.00000000 0.125 0.00000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.00000000 0.125 0.00000000 0.05000000 0.05000000 0.125 0.05000000 0.00000000 0.05000000 0.125 0.05000000 0.05000000 0.05000000 0.125 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.125 0.50000000 0.00000000 0.00000000 0.125 0.00000000 0.50000000 0.00000000 0.125 0.00000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.00000000 0.125 0.00000000 0.50000000 0.50000000 0.125 0.50000000 0.00000000 0.50000000 0.125 0.50000000 0.50000000 0.50000000 0.125 position of ions in fractional coordinates (direct lattice) 0.45598945 0.26816966 0.48749085 0.53495894 0.49427604 0.36539184 0.31116772 0.35758570 0.69888591 0.25399321 0.61138653 0.60880181 0.32571695 0.24052874 0.58350218 0.58366489 0.35012392 0.42777807 0.24099533 0.50233353 0.73360622 0.56496439 0.65579864 0.35591614 0.34711837 0.11039383 0.65197077 0.20387978 0.23788172 0.49692634 0.64202128 0.26801630 0.31827034 0.68211106 0.37486624 0.53763349 0.09428634 0.48402649 0.75304846 0.31078190 0.55328939 0.85561866 0.43921441 0.72158540 0.31290790 0.67450295 0.68385619 0.25863812 0.60374636 0.70822986 0.49122487 0.34097308 0.65017003 0.59344577 position of ions in cartesian coordinates (Angst): 4.55989450 2.68169660 4.87490850 5.34958940 4.94276040 3.65391840 3.11167720 3.57585700 6.98885910 2.53993210 6.11386530 6.08801810 3.25716950 2.40528740 5.83502180 5.83664890 3.50123920 4.27778070 2.40995330 5.02333530 7.33606220 5.64964390 6.55798640 3.55916140 3.47118370 1.10393830 6.51970770 2.03879780 2.37881720 4.96926340 6.42021280 2.68016300 3.18270340 6.82111060 3.74866240 5.37633490 0.94286340 4.84026490 7.53048460 3.10781900 5.53289390 8.55618660 4.39214410 7.21585400 3.12907900 6.74502950 6.83856190 2.58638120 6.03746360 7.08229860 4.91224870 3.40973080 6.50170030 5.93445770 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 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 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1349 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3654206E+03 (-0.1429508E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.69503031 -Hartree energ DENC = -2620.86146267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77224057 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00830971 eigenvalues EBANDS = -271.90172370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.42059280 eV energy without entropy = 365.42890251 energy(sigma->0) = 365.42336270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3630856E+03 (-0.3509180E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.69503031 -Hartree energ DENC = -2620.86146267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77224057 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00261538 eigenvalues EBANDS = -634.99828150 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.33496008 eV energy without entropy = 2.33234470 energy(sigma->0) = 2.33408829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.9776003E+02 (-0.9741880E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.69503031 -Hartree energ DENC = -2620.86146267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77224057 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02271892 eigenvalues EBANDS = -732.77841703 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.42507190 eV energy without entropy = -95.44779082 energy(sigma->0) = -95.43264487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4786628E+01 (-0.4775336E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.69503031 -Hartree energ DENC = -2620.86146267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77224057 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02844730 eigenvalues EBANDS = -737.57077384 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21170032 eV energy without entropy = -100.24014763 energy(sigma->0) = -100.22118276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.9486960E-01 (-0.9483630E-01) number of electron 49.9999990 magnetization augmentation part 2.6708389 magnetization Broyden mixing: rms(total) = 0.22158E+01 rms(broyden)= 0.22148E+01 rms(prec ) = 0.27278E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.69503031 -Hartree energ DENC = -2620.86146267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77224057 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02814866 eigenvalues EBANDS = -737.66534479 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30656992 eV energy without entropy = -100.33471858 energy(sigma->0) = -100.31595281 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.8649764E+01 (-0.3094441E+01) number of electron 49.9999994 magnetization augmentation part 2.1075109 magnetization Broyden mixing: rms(total) = 0.11677E+01 rms(broyden)= 0.11673E+01 rms(prec ) = 0.13000E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1640 1.1640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.69503031 -Hartree energ DENC = -2723.87305240 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.55188264 PAW double counting = 3095.88038260 -3034.28760677 entropy T*S EENTRO = 0.02934198 eigenvalues EBANDS = -631.28793539 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.65680584 eV energy without entropy = -91.68614782 energy(sigma->0) = -91.66658650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8112535E+00 (-0.1806801E+00) number of electron 49.9999994 magnetization augmentation part 2.0195514 magnetization Broyden mixing: rms(total) = 0.48423E+00 rms(broyden)= 0.48416E+00 rms(prec ) = 0.58961E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2574 1.1427 1.3721 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.69503031 -Hartree energ DENC = -2749.95764559 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.64165570 PAW double counting = 4710.94160541 -4649.45375886 entropy T*S EENTRO = 0.02803485 eigenvalues EBANDS = -606.37562538 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84555235 eV energy without entropy = -90.87358720 energy(sigma->0) = -90.85489730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3765054E+00 (-0.5443870E-01) number of electron 49.9999993 magnetization augmentation part 2.0419418 magnetization Broyden mixing: rms(total) = 0.17004E+00 rms(broyden)= 0.17002E+00 rms(prec ) = 0.22955E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4644 2.1897 1.1018 1.1018 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.69503031 -Hartree energ DENC = -2764.64922031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.87125603 PAW double counting = 5413.56664649 -5352.07635486 entropy T*S EENTRO = 0.02505949 eigenvalues EBANDS = -592.53661530 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46904695 eV energy without entropy = -90.49410644 energy(sigma->0) = -90.47740012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8369414E-01 (-0.1310897E-01) number of electron 49.9999994 magnetization augmentation part 2.0459812 magnetization Broyden mixing: rms(total) = 0.42523E-01 rms(broyden)= 0.42501E-01 rms(prec ) = 0.83170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5179 2.3908 1.1140 1.1140 1.4529 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.69503031 -Hartree energ DENC = -2780.28546494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.89521232 PAW double counting = 5713.69685147 -5652.25883369 entropy T*S EENTRO = 0.02409162 eigenvalues EBANDS = -577.78739110 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38535281 eV energy without entropy = -90.40944443 energy(sigma->0) = -90.39338335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4027840E-02 (-0.4496766E-02) number of electron 49.9999994 magnetization augmentation part 2.0359842 magnetization Broyden mixing: rms(total) = 0.32619E-01 rms(broyden)= 0.32604E-01 rms(prec ) = 0.55170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5123 2.1601 2.1601 0.9449 1.1482 1.1482 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.69503031 -Hartree energ DENC = -2788.20172335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24599897 PAW double counting = 5752.96790834 -5691.54553937 entropy T*S EENTRO = 0.02355371 eigenvalues EBANDS = -570.20170478 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38132497 eV energy without entropy = -90.40487868 energy(sigma->0) = -90.38917621 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.4670253E-02 (-0.1025659E-02) number of electron 49.9999994 magnetization augmentation part 2.0412990 magnetization Broyden mixing: rms(total) = 0.12471E-01 rms(broyden)= 0.12461E-01 rms(prec ) = 0.31908E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5223 2.6398 2.1122 1.0570 1.0570 1.1338 1.1338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.69503031 -Hartree energ DENC = -2788.90189055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.17244656 PAW double counting = 5694.46012555 -5633.00047062 entropy T*S EENTRO = 0.02384053 eigenvalues EBANDS = -569.47022821 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38599522 eV energy without entropy = -90.40983575 energy(sigma->0) = -90.39394207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1861576E-02 (-0.4979552E-03) number of electron 49.9999994 magnetization augmentation part 2.0410764 magnetization Broyden mixing: rms(total) = 0.11874E-01 rms(broyden)= 0.11872E-01 rms(prec ) = 0.23066E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5213 2.6532 2.6532 1.1663 1.1663 0.9563 1.0269 1.0269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.69503031 -Hartree energ DENC = -2791.78313863 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28181090 PAW double counting = 5707.16050683 -5645.69949318 entropy T*S EENTRO = 0.02355258 eigenvalues EBANDS = -566.70127680 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38785680 eV energy without entropy = -90.41140938 energy(sigma->0) = -90.39570766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3213277E-02 (-0.2095007E-03) number of electron 49.9999994 magnetization augmentation part 2.0404051 magnetization Broyden mixing: rms(total) = 0.85970E-02 rms(broyden)= 0.85938E-02 rms(prec ) = 0.15059E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5957 3.0342 2.4127 2.0823 0.9388 1.1147 1.1147 1.0342 1.0342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.69503031 -Hartree energ DENC = -2792.87047194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27547771 PAW double counting = 5688.40144736 -5626.93251359 entropy T*S EENTRO = 0.02323156 eigenvalues EBANDS = -565.61842268 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39107008 eV energy without entropy = -90.41430164 energy(sigma->0) = -90.39881393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.2944335E-02 (-0.1168130E-03) number of electron 49.9999994 magnetization augmentation part 2.0391083 magnetization Broyden mixing: rms(total) = 0.67794E-02 rms(broyden)= 0.67777E-02 rms(prec ) = 0.10124E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7234 4.3293 2.6015 2.2088 1.1795 1.1795 1.0695 0.9373 1.0028 1.0028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.69503031 -Hartree energ DENC = -2794.21458791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31708590 PAW double counting = 5699.85333415 -5638.38410938 entropy T*S EENTRO = 0.02315967 eigenvalues EBANDS = -564.31907834 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39401441 eV energy without entropy = -90.41717408 energy(sigma->0) = -90.40173430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.1614022E-02 (-0.3457715E-04) number of electron 49.9999994 magnetization augmentation part 2.0387733 magnetization Broyden mixing: rms(total) = 0.31563E-02 rms(broyden)= 0.31550E-02 rms(prec ) = 0.53305E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7961 5.2702 2.7071 2.2167 1.5611 1.0656 1.0656 1.1204 1.1204 0.8973 0.9363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.69503031 -Hartree energ DENC = -2794.69993623 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32180811 PAW double counting = 5695.76272852 -5634.29363456 entropy T*S EENTRO = 0.02314292 eigenvalues EBANDS = -563.83991872 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39562843 eV energy without entropy = -90.41877135 energy(sigma->0) = -90.40334274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1562505E-02 (-0.5590745E-04) number of electron 49.9999994 magnetization augmentation part 2.0398860 magnetization Broyden mixing: rms(total) = 0.36570E-02 rms(broyden)= 0.36538E-02 rms(prec ) = 0.49959E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7908 5.5707 2.7114 2.5983 1.5348 1.0461 1.0461 1.0983 1.0983 1.0555 1.0555 0.8837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.69503031 -Hartree energ DENC = -2794.67666184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31163339 PAW double counting = 5693.43571960 -5631.96485245 entropy T*S EENTRO = 0.02325066 eigenvalues EBANDS = -563.85646181 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39719094 eV energy without entropy = -90.42044160 energy(sigma->0) = -90.40494116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5670151E-03 (-0.1966937E-04) number of electron 49.9999994 magnetization augmentation part 2.0395440 magnetization Broyden mixing: rms(total) = 0.23864E-02 rms(broyden)= 0.23856E-02 rms(prec ) = 0.30508E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7362 5.9625 2.8228 2.4451 1.7157 1.0343 1.0343 1.1299 1.1299 0.9719 0.9719 0.8081 0.8081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.69503031 -Hartree energ DENC = -2794.76439414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31462004 PAW double counting = 5696.34745017 -5634.87814695 entropy T*S EENTRO = 0.02328030 eigenvalues EBANDS = -563.77074889 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39775795 eV energy without entropy = -90.42103825 energy(sigma->0) = -90.40551805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8133957E-04 (-0.3775156E-05) number of electron 49.9999994 magnetization augmentation part 2.0395666 magnetization Broyden mixing: rms(total) = 0.16769E-02 rms(broyden)= 0.16765E-02 rms(prec ) = 0.22649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7887 6.4639 3.0471 2.6102 1.9632 1.0544 1.0544 1.1460 1.1460 1.1716 0.9250 0.9073 0.8818 0.8818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.69503031 -Hartree energ DENC = -2794.73510113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31244940 PAW double counting = 5695.96849301 -5634.49895735 entropy T*S EENTRO = 0.02325163 eigenvalues EBANDS = -563.79815636 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39783929 eV energy without entropy = -90.42109092 energy(sigma->0) = -90.40558984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 630 total energy-change (2. order) :-0.2489763E-03 (-0.4547230E-05) number of electron 49.9999994 magnetization augmentation part 2.0394414 magnetization Broyden mixing: rms(total) = 0.68982E-03 rms(broyden)= 0.68880E-03 rms(prec ) = 0.92074E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8400 6.8300 3.7158 2.6128 2.1901 1.4364 0.9519 0.9519 1.0536 1.0536 1.1424 1.1424 0.9941 0.9082 0.7773 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.69503031 -Hartree energ DENC = -2794.73083672 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31124805 PAW double counting = 5696.48968190 -5635.02034466 entropy T*S EENTRO = 0.02319561 eigenvalues EBANDS = -563.80121396 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39808827 eV energy without entropy = -90.42128388 energy(sigma->0) = -90.40582014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.9964811E-04 (-0.1071373E-05) number of electron 49.9999994 magnetization augmentation part 2.0394568 magnetization Broyden mixing: rms(total) = 0.41891E-03 rms(broyden)= 0.41880E-03 rms(prec ) = 0.55944E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8786 7.3486 4.0639 2.6692 2.3552 1.6740 0.9023 0.9023 1.0665 1.0665 1.1672 1.1672 0.9943 0.9943 0.9037 0.9037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.69503031 -Hartree energ DENC = -2794.71246011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30977954 PAW double counting = 5696.22514024 -5634.75565711 entropy T*S EENTRO = 0.02319002 eigenvalues EBANDS = -563.81836201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39818792 eV energy without entropy = -90.42137794 energy(sigma->0) = -90.40591793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.5426821E-04 (-0.7146412E-06) number of electron 49.9999994 magnetization augmentation part 2.0394499 magnetization Broyden mixing: rms(total) = 0.37782E-03 rms(broyden)= 0.37777E-03 rms(prec ) = 0.49040E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9141 7.6312 4.4508 2.6861 2.6096 1.9443 0.9598 0.9598 1.0640 1.0640 1.2692 1.1549 1.1549 1.0503 0.8750 0.8750 0.8766 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.69503031 -Hartree energ DENC = -2794.70396411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30964798 PAW double counting = 5696.24567387 -5634.77621032 entropy T*S EENTRO = 0.02318375 eigenvalues EBANDS = -563.82675486 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39824219 eV energy without entropy = -90.42142594 energy(sigma->0) = -90.40597010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.2342990E-04 (-0.3263300E-06) number of electron 49.9999994 magnetization augmentation part 2.0394460 magnetization Broyden mixing: rms(total) = 0.23219E-03 rms(broyden)= 0.23217E-03 rms(prec ) = 0.28810E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9300 7.7168 4.5507 2.6792 2.6792 1.9143 1.9143 0.9399 0.9399 1.0511 1.0511 1.1517 1.1517 1.1483 1.0884 1.0884 0.8992 0.8454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.69503031 -Hartree energ DENC = -2794.69626919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30949619 PAW double counting = 5696.07626256 -5634.60677770 entropy T*S EENTRO = 0.02318815 eigenvalues EBANDS = -563.83434714 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39826562 eV energy without entropy = -90.42145377 energy(sigma->0) = -90.40599500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.5817403E-05 (-0.4678958E-06) number of electron 49.9999994 magnetization augmentation part 2.0394460 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 825.69503031 -Hartree energ DENC = -2794.69691421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30951040 PAW double counting = 5695.85099865 -5634.38148780 entropy T*S EENTRO = 0.02319862 eigenvalues EBANDS = -563.83375861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39827143 eV energy without entropy = -90.42147006 energy(sigma->0) = -90.40600431 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.7582 2 -79.7339 3 -79.6291 4 -79.5929 5 -93.1706 6 -93.1617 7 -92.9448 8 -92.8603 9 -39.7197 10 -39.6705 11 -39.6601 12 -39.6734 13 -39.5483 14 -39.5120 15 -39.8349 16 -39.8434 17 -39.8311 18 -44.0073 E-fermi : -5.8481 XC(G=0): -2.6812 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2115 2.00000 2 -24.0285 2.00000 3 -23.6833 2.00000 4 -23.3646 2.00000 5 -14.1505 2.00000 6 -13.3305 2.00000 7 -12.6186 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0.319E+02 0.119E+02 0.166E+02 0.337E-03 0.124E-03 0.199E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.55989 2.68170 4.87491 -0.182357 -0.081203 0.084319 5.34959 4.94276 3.65392 0.066043 -0.180250 0.036997 3.11168 3.57586 6.98886 0.062978 -0.273828 -0.211177 2.53993 6.11387 6.08802 -0.287309 -0.285847 0.195418 3.25717 2.40529 5.83502 0.013449 0.195946 0.016939 5.83665 3.50124 4.27778 0.123433 0.049179 -0.056839 2.40995 5.02334 7.33606 -0.081786 0.242285 0.043584 5.64964 6.55799 3.55916 0.040883 0.029511 0.091163 3.47118 1.10394 6.51971 -0.002000 0.017069 0.028718 2.03880 2.37882 4.96926 0.068737 0.010302 0.054239 6.42021 2.68016 3.18270 -0.010395 0.032049 0.030114 6.82111 3.74866 5.37633 -0.037356 0.003596 -0.045719 0.94286 4.84026 7.53048 0.114311 0.030394 -0.025046 3.10782 5.53289 8.55619 -0.070276 -0.053239 -0.075371 4.39214 7.21585 3.12908 -0.078390 0.092501 -0.056928 6.74503 6.83856 2.58638 -0.003309 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2.942 0.011 4.200 5 0.670 0.950 0.303 1.923 6 0.669 0.958 0.311 1.938 7 0.675 0.957 0.295 1.927 8 0.688 0.982 0.205 1.874 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.152 15 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.156 0.006 0.000 0.163 -------------------------------------------------- tot 9.17 15.73 1.14 26.04 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.187 User time (sec): 161.267 System time (sec): 0.920 Elapsed time (sec): 162.558 Maximum memory used (kb): 897580. Average memory used (kb): N/A Minor page faults: 147907 Major page faults: 0 Voluntary context switches: 4414