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 07:30:41 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 0.473 0.254 0.491- 6 1.63 5 1.65 2 0.573 0.503 0.509- 6 1.64 8 1.65 3 0.272 0.366 0.630- 5 1.63 7 1.64 4 0.175 0.604 0.530- 18 0.97 7 1.66 5 0.326 0.229 0.560- 9 1.49 10 1.49 3 1.63 1 1.65 6 0.606 0.346 0.470- 12 1.49 11 1.50 1 1.63 2 1.64 7 0.237 0.523 0.661- 13 1.47 14 1.48 3 1.64 4 1.66 8 0.571 0.657 0.450- 15 1.49 16 1.50 17 1.50 2 1.65 9 0.338 0.123 0.664- 5 1.49 10 0.231 0.184 0.454- 5 1.49 11 0.648 0.335 0.327- 6 1.50 12 0.713 0.294 0.559- 6 1.49 13 0.137 0.527 0.769- 7 1.47 14 0.363 0.592 0.695- 7 1.48 15 0.500 0.745 0.548- 8 1.49 16 0.493 0.655 0.322- 8 1.50 17 0.710 0.707 0.428- 8 1.50 18 0.243 0.628 0.464- 4 0.97 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) 0.473410690 0.253651410 0.491241760 0.573203340 0.502682360 0.509146430 0.271653930 0.365682390 0.630222280 0.175122950 0.604254300 0.530193260 0.325698590 0.229203990 0.559925460 0.606235490 0.346492530 0.469889230 0.236766380 0.523395680 0.660802060 0.570886520 0.657106560 0.450180040 0.338190590 0.123059890 0.663607540 0.231245510 0.183963740 0.453624850 0.648015760 0.335318030 0.326741080 0.713247260 0.293979700 0.559430230 0.137054620 0.526884570 0.769364370 0.363269120 0.591944480 0.694685890 0.500397010 0.744718920 0.547559470 0.492896210 0.655026760 0.322430420 0.710199290 0.707417890 0.427870280 0.242592760 0.627734850 0.464143550 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) 0.47341069 0.25365141 0.49124176 0.57320334 0.50268236 0.50914643 0.27165393 0.36568239 0.63022228 0.17512295 0.60425430 0.53019326 0.32569859 0.22920399 0.55992546 0.60623549 0.34649253 0.46988923 0.23676638 0.52339568 0.66080206 0.57088652 0.65710656 0.45018004 0.33819059 0.12305989 0.66360754 0.23124551 0.18396374 0.45362485 0.64801576 0.33531803 0.32674108 0.71324726 0.29397970 0.55943023 0.13705462 0.52688457 0.76936437 0.36326912 0.59194448 0.69468589 0.50039701 0.74471892 0.54755947 0.49289621 0.65502676 0.32243042 0.71019929 0.70741789 0.42787028 0.24259276 0.62773485 0.46414355 position of ions in cartesian coordinates (Angst): 4.73410690 2.53651410 4.91241760 5.73203340 5.02682360 5.09146430 2.71653930 3.65682390 6.30222280 1.75122950 6.04254300 5.30193260 3.25698590 2.29203990 5.59925460 6.06235490 3.46492530 4.69889230 2.36766380 5.23395680 6.60802060 5.70886520 6.57106560 4.50180040 3.38190590 1.23059890 6.63607540 2.31245510 1.83963740 4.53624850 6.48015760 3.35318030 3.26741080 7.13247260 2.93979700 5.59430230 1.37054620 5.26884570 7.69364370 3.63269120 5.91944480 6.94685890 5.00397010 7.44718920 5.47559470 4.92896210 6.55026760 3.22430420 7.10199290 7.07417890 4.27870280 2.42592760 6.27734850 4.64143550 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1346 Maximum index for augmentation-charges 4065 (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) : 0.3682321E+03 (-0.1430474E+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 = 917.91214157 -Hartree energ DENC = -2712.15249935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92423766 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00159577 eigenvalues EBANDS = -270.17820875 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.23208489 eV energy without entropy = 368.23048912 energy(sigma->0) = 368.23155297 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3642603E+03 (-0.3494398E+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 = 917.91214157 -Hartree energ DENC = -2712.15249935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92423766 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00168567 eigenvalues EBANDS = -634.43856566 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.97181788 eV energy without entropy = 3.97013222 energy(sigma->0) = 3.97125599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9958028E+02 (-0.9923876E+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 = 917.91214157 -Hartree energ DENC = -2712.15249935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92423766 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01384676 eigenvalues EBANDS = -734.03100324 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.60845860 eV energy without entropy = -95.62230537 energy(sigma->0) = -95.61307419 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4518394E+01 (-0.4507275E+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 = 917.91214157 -Hartree energ DENC = -2712.15249935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92423766 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01506818 eigenvalues EBANDS = -738.55061830 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.12685225 eV energy without entropy = -100.14192043 energy(sigma->0) = -100.13187498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8871840E-01 (-0.8867537E-01) number of electron 49.9999938 magnetization augmentation part 2.6722701 magnetization Broyden mixing: rms(total) = 0.22238E+01 rms(broyden)= 0.22227E+01 rms(prec ) = 0.27334E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2712.15249935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.92423766 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01491434 eigenvalues EBANDS = -738.63918287 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21557065 eV energy without entropy = -100.23048500 energy(sigma->0) = -100.22054210 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8611924E+01 (-0.3112211E+01) number of electron 49.9999946 magnetization augmentation part 2.1064865 magnetization Broyden mixing: rms(total) = 0.11685E+01 rms(broyden)= 0.11681E+01 rms(prec ) = 0.13026E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1674 1.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2814.83248362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.67792953 PAW double counting = 3107.44295809 -3045.85478926 entropy T*S EENTRO = 0.01857124 eigenvalues EBANDS = -632.60312575 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.60364702 eV energy without entropy = -91.62221825 energy(sigma->0) = -91.60983743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8286325E+00 (-0.1751031E+00) number of electron 49.9999946 magnetization augmentation part 2.0237142 magnetization Broyden mixing: rms(total) = 0.48228E+00 rms(broyden)= 0.48221E+00 rms(prec ) = 0.58805E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2679 1.1306 1.4053 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2840.70312188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.75101775 PAW double counting = 4722.94715481 -4661.46022724 entropy T*S EENTRO = 0.01619104 eigenvalues EBANDS = -607.87332179 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77501454 eV energy without entropy = -90.79120558 energy(sigma->0) = -90.78041155 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3780143E+00 (-0.5531722E-01) number of electron 49.9999946 magnetization augmentation part 2.0457681 magnetization Broyden mixing: rms(total) = 0.16433E+00 rms(broyden)= 0.16431E+00 rms(prec ) = 0.22496E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4671 2.1999 1.1006 1.1006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2856.05679502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.00796947 PAW double counting = 5454.72759374 -5393.25308664 entropy T*S EENTRO = 0.01494183 eigenvalues EBANDS = -593.38491637 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39700023 eV energy without entropy = -90.41194205 energy(sigma->0) = -90.40198084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8356427E-01 (-0.1287522E-01) number of electron 49.9999946 magnetization augmentation part 2.0488429 magnetization Broyden mixing: rms(total) = 0.42885E-01 rms(broyden)= 0.42862E-01 rms(prec ) = 0.85707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5302 2.3881 1.1059 1.1059 1.5211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2871.84918894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.01567604 PAW double counting = 5759.91485264 -5698.50006077 entropy T*S EENTRO = 0.01511371 eigenvalues EBANDS = -578.45712141 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31343596 eV energy without entropy = -90.32854967 energy(sigma->0) = -90.31847386 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.6820149E-02 (-0.4556683E-02) number of electron 49.9999946 magnetization augmentation part 2.0382775 magnetization Broyden mixing: rms(total) = 0.31809E-01 rms(broyden)= 0.31792E-01 rms(prec ) = 0.55084E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5598 2.2821 2.2821 0.9439 1.1453 1.1453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2880.61469188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38246775 PAW double counting = 5797.77702039 -5736.37757195 entropy T*S EENTRO = 0.01587551 eigenvalues EBANDS = -570.03700840 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30661581 eV energy without entropy = -90.32249132 energy(sigma->0) = -90.31190764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3613978E-02 (-0.8054092E-03) number of electron 49.9999946 magnetization augmentation part 2.0420435 magnetization Broyden mixing: rms(total) = 0.11927E-01 rms(broyden)= 0.11923E-01 rms(prec ) = 0.32301E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5577 2.6575 2.0056 1.0009 1.2392 1.2215 1.2215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2881.41400502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31056006 PAW double counting = 5738.56564729 -5677.12895707 entropy T*S EENTRO = 0.01686076 eigenvalues EBANDS = -569.20762858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31022979 eV energy without entropy = -90.32709055 energy(sigma->0) = -90.31585004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.2411882E-02 (-0.6593103E-03) number of electron 49.9999946 magnetization augmentation part 2.0451627 magnetization Broyden mixing: rms(total) = 0.13469E-01 rms(broyden)= 0.13461E-01 rms(prec ) = 0.24841E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5020 2.6958 2.4985 0.9363 1.1090 1.1090 1.0829 1.0829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2884.18870417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39933376 PAW double counting = 5744.07477620 -5682.62973055 entropy T*S EENTRO = 0.01806258 eigenvalues EBANDS = -566.53367226 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31264167 eV energy without entropy = -90.33070425 energy(sigma->0) = -90.31866253 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 810 total energy-change (2. order) :-0.2392949E-02 (-0.2137504E-03) number of electron 49.9999946 magnetization augmentation part 2.0428332 magnetization Broyden mixing: rms(total) = 0.81659E-02 rms(broyden)= 0.81595E-02 rms(prec ) = 0.16717E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6260 3.2508 2.5360 1.9378 0.9429 1.0744 1.0744 1.0960 1.0960 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2885.32243372 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40136865 PAW double counting = 5730.49229987 -5669.04654555 entropy T*S EENTRO = 0.01950023 eigenvalues EBANDS = -565.40651687 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31503462 eV energy without entropy = -90.33453485 energy(sigma->0) = -90.32153470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3163800E-02 (-0.1509380E-03) number of electron 49.9999946 magnetization augmentation part 2.0417712 magnetization Broyden mixing: rms(total) = 0.87919E-02 rms(broyden)= 0.87768E-02 rms(prec ) = 0.15020E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5266 3.4034 2.4362 2.2326 0.9652 1.0946 1.0946 1.0275 1.0275 0.4578 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2886.87984401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43513558 PAW double counting = 5738.76411986 -5677.31794409 entropy T*S EENTRO = 0.02245373 eigenvalues EBANDS = -563.88941226 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31819842 eV energy without entropy = -90.34065214 energy(sigma->0) = -90.32568299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.4018285E-03 (-0.3870621E-04) number of electron 49.9999946 magnetization augmentation part 2.0414291 magnetization Broyden mixing: rms(total) = 0.82357E-02 rms(broyden)= 0.82332E-02 rms(prec ) = 0.14693E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4102 3.3929 2.3796 2.3080 0.9576 1.0974 1.0974 1.0451 1.0451 0.4799 0.2992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2886.98449693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43722235 PAW double counting = 5739.30292414 -5677.85707390 entropy T*S EENTRO = 0.02316038 eigenvalues EBANDS = -563.78762906 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31860025 eV energy without entropy = -90.34176063 energy(sigma->0) = -90.32632037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) : 0.1335526E-03 (-0.2552731E-05) number of electron 49.9999946 magnetization augmentation part 2.0414262 magnetization Broyden mixing: rms(total) = 0.82423E-02 rms(broyden)= 0.82423E-02 rms(prec ) = 0.14472E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4649 3.4774 1.4073 2.3677 2.3677 1.0171 1.0171 1.1400 1.1400 1.0024 0.8206 0.3562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2886.99328397 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43853362 PAW double counting = 5739.72924063 -5678.28352175 entropy T*S EENTRO = 0.02289759 eigenvalues EBANDS = -563.77962558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31846669 eV energy without entropy = -90.34136429 energy(sigma->0) = -90.32609922 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.1520035E-03 (-0.2254084E-04) number of electron 49.9999946 magnetization augmentation part 2.0405774 magnetization Broyden mixing: rms(total) = 0.97815E-02 rms(broyden)= 0.97762E-02 rms(prec ) = 0.14549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7119 3.7433 4.3806 2.4081 2.4081 1.0502 1.0502 1.1664 1.1664 1.0906 0.8626 0.8158 0.4005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.19271576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44898489 PAW double counting = 5740.52687140 -5679.08491929 entropy T*S EENTRO = 0.02084332 eigenvalues EBANDS = -563.58497602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31861870 eV energy without entropy = -90.33946202 energy(sigma->0) = -90.32556647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.5990849E-03 (-0.7902268E-04) number of electron 49.9999946 magnetization augmentation part 2.0400837 magnetization Broyden mixing: rms(total) = 0.97794E-02 rms(broyden)= 0.97648E-02 rms(prec ) = 0.13058E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6162 3.9825 4.3751 2.4471 2.3670 1.0436 1.0436 1.1586 1.1586 1.1046 0.8802 0.7407 0.4325 0.2763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.39430253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45395865 PAW double counting = 5736.67060392 -5675.22978658 entropy T*S EENTRO = 0.01731564 eigenvalues EBANDS = -563.38429965 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31921778 eV energy without entropy = -90.33653342 energy(sigma->0) = -90.32498966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.5946200E-03 (-0.8121863E-04) number of electron 49.9999946 magnetization augmentation part 2.0411303 magnetization Broyden mixing: rms(total) = 0.74765E-02 rms(broyden)= 0.74716E-02 rms(prec ) = 0.10592E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5657 4.1946 4.3888 2.4138 2.4138 1.0382 1.0382 1.1640 1.1640 1.0963 0.8704 0.7881 0.3966 0.4764 0.4764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.26964061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44595159 PAW double counting = 5733.32345755 -5671.88065387 entropy T*S EENTRO = 0.01595742 eigenvalues EBANDS = -563.50217725 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31981240 eV energy without entropy = -90.33576982 energy(sigma->0) = -90.32513154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.6788576E-03 (-0.1360270E-04) number of electron 49.9999946 magnetization augmentation part 2.0411366 magnetization Broyden mixing: rms(total) = 0.75911E-02 rms(broyden)= 0.75880E-02 rms(prec ) = 0.10737E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8478 6.9701 4.4428 2.4372 2.4372 1.5503 1.5503 1.0370 1.0370 1.1682 1.1682 1.0495 0.8798 0.8008 0.8008 0.3876 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.31656937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44870215 PAW double counting = 5735.48726820 -5674.04531730 entropy T*S EENTRO = 0.01457382 eigenvalues EBANDS = -563.45644151 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32049126 eV energy without entropy = -90.33506507 energy(sigma->0) = -90.32534920 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.1843255E-02 (-0.1868260E-03) number of electron 49.9999946 magnetization augmentation part 2.0412252 magnetization Broyden mixing: rms(total) = 0.12388E-01 rms(broyden)= 0.12384E-01 rms(prec ) = 0.18657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7193 4.5472 5.0981 2.6351 2.3832 1.0981 1.5126 1.5126 1.1592 1.1592 1.1880 0.9165 1.0222 1.0222 0.9329 0.9329 0.3881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.25449182 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44863105 PAW double counting = 5736.05599166 -5674.61491173 entropy T*S EENTRO = 0.01224110 eigenvalues EBANDS = -563.51708754 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32233451 eV energy without entropy = -90.33457562 energy(sigma->0) = -90.32641488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 737 total energy-change (2. order) :-0.7386854E-03 (-0.3349516E-03) number of electron 49.9999946 magnetization augmentation part 2.0421234 magnetization Broyden mixing: rms(total) = 0.53344E-02 rms(broyden)= 0.53167E-02 rms(prec ) = 0.81944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6611 5.6702 2.5590 2.5590 2.7996 2.1539 2.1539 1.1677 1.1677 1.1267 1.1267 1.1184 1.1184 0.9407 0.8039 0.8039 0.5813 0.3882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.18614388 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42383810 PAW double counting = 5735.28621030 -5673.83720560 entropy T*S EENTRO = 0.01639421 eigenvalues EBANDS = -563.57345909 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32307320 eV energy without entropy = -90.33946740 energy(sigma->0) = -90.32853793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.2034635E-03 (-0.3189831E-03) number of electron 49.9999946 magnetization augmentation part 2.0441537 magnetization Broyden mixing: rms(total) = 0.80073E-02 rms(broyden)= 0.79976E-02 rms(prec ) = 0.10623E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6331 5.9651 2.7312 2.7312 2.9558 2.3940 1.8556 1.1487 1.1487 1.1382 1.1382 0.8823 0.8823 0.9271 0.9104 0.9104 0.6849 0.3882 0.6032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.20119884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41996101 PAW double counting = 5732.77641665 -5671.32627753 entropy T*S EENTRO = 0.01859997 eigenvalues EBANDS = -563.55807067 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32327666 eV energy without entropy = -90.34187663 energy(sigma->0) = -90.32947665 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.1434318E-03 (-0.3753030E-04) number of electron 49.9999946 magnetization augmentation part 2.0437704 magnetization Broyden mixing: rms(total) = 0.67893E-02 rms(broyden)= 0.67846E-02 rms(prec ) = 0.97917E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6211 6.0995 2.8956 2.8956 3.0141 2.4336 1.8746 1.0420 1.0420 1.1649 1.1649 1.0377 1.0377 1.0491 0.9431 0.8088 0.6337 0.6337 0.6421 0.3882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.26849150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42237897 PAW double counting = 5733.68186369 -5672.23252666 entropy T*S EENTRO = 0.01989260 eigenvalues EBANDS = -563.49354310 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32313323 eV energy without entropy = -90.34302583 energy(sigma->0) = -90.32976410 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.2616904E-03 (-0.1734509E-04) number of electron 49.9999946 magnetization augmentation part 2.0435572 magnetization Broyden mixing: rms(total) = 0.72719E-02 rms(broyden)= 0.72600E-02 rms(prec ) = 0.11800E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6319 6.4172 3.0239 3.0239 3.0292 2.3398 2.0425 1.1286 1.1286 1.0040 1.0040 1.1560 1.1127 1.1127 0.9487 0.9487 0.9081 0.6529 0.6529 0.6161 0.3882 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.33069741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42344660 PAW double counting = 5733.90200522 -5672.45270467 entropy T*S EENTRO = 0.02227663 eigenvalues EBANDS = -563.43449069 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32287154 eV energy without entropy = -90.34514817 energy(sigma->0) = -90.33029708 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.9265807E-03 (-0.6676650E-04) number of electron 49.9999946 magnetization augmentation part 2.0431251 magnetization Broyden mixing: rms(total) = 0.10162E-01 rms(broyden)= 0.10140E-01 rms(prec ) = 0.16775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5578 6.4239 3.0165 3.0165 3.0319 2.3402 2.0462 1.1381 1.1381 1.0079 1.0079 1.1600 1.1113 1.1113 0.9460 0.9460 0.9067 0.6467 0.6467 0.6309 0.3882 0.0519 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.43987395 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42596678 PAW double counting = 5734.72648729 -5673.27794316 entropy T*S EENTRO = 0.02583701 eigenvalues EBANDS = -563.32971169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32194496 eV energy without entropy = -90.34778197 energy(sigma->0) = -90.33055730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 684 total energy-change (2. order) :-0.8857461E-04 (-0.5836406E-04) number of electron 49.9999946 magnetization augmentation part 2.0428839 magnetization Broyden mixing: rms(total) = 0.90653E-02 rms(broyden)= 0.90643E-02 rms(prec ) = 0.15452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5111 6.4746 3.0002 3.0002 3.0676 2.4510 2.0194 1.1167 1.1167 1.0421 1.0421 1.2436 1.0943 1.0943 0.9118 0.9272 0.9272 0.6569 0.6250 0.6250 0.3882 0.2458 0.1741 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.43728090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42597559 PAW double counting = 5734.75011706 -5673.30155053 entropy T*S EENTRO = 0.02574735 eigenvalues EBANDS = -563.33233486 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32203353 eV energy without entropy = -90.34778088 energy(sigma->0) = -90.33061598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.2093431E-03 (-0.9580381E-06) number of electron 49.9999946 magnetization augmentation part 2.0428648 magnetization Broyden mixing: rms(total) = 0.87641E-02 rms(broyden)= 0.87639E-02 rms(prec ) = 0.15024E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5253 6.5442 3.0133 3.0133 3.1144 2.4079 2.0993 1.1624 1.1624 0.6753 1.3571 1.1184 1.1184 1.0504 1.0504 1.0184 1.0184 0.9137 0.6707 0.6707 0.5255 0.5255 0.3887 0.4637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.43977653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42669900 PAW double counting = 5735.59381665 -5674.14537734 entropy T*S EENTRO = 0.02535174 eigenvalues EBANDS = -563.33024917 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32224288 eV energy without entropy = -90.34759462 energy(sigma->0) = -90.33069346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.1748626E-03 (-0.1795827E-04) number of electron 49.9999946 magnetization augmentation part 2.0428847 magnetization Broyden mixing: rms(total) = 0.99437E-02 rms(broyden)= 0.99432E-02 rms(prec ) = 0.16050E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5216 6.6082 2.9914 2.9914 3.2622 2.4508 2.1481 1.2826 1.2826 0.8879 1.3931 1.1578 1.1578 1.0996 1.0996 0.9818 0.9818 0.9219 0.6945 0.6487 0.6487 0.5500 0.5500 0.3880 0.3392 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.42145424 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42556339 PAW double counting = 5735.24246114 -5673.79406080 entropy T*S EENTRO = 0.02514048 eigenvalues EBANDS = -563.34736048 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32241774 eV energy without entropy = -90.34755822 energy(sigma->0) = -90.33079790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 730 total energy-change (2. order) :-0.4344659E-03 (-0.2876814E-04) number of electron 49.9999946 magnetization augmentation part 2.0432386 magnetization Broyden mixing: rms(total) = 0.13243E-01 rms(broyden)= 0.13242E-01 rms(prec ) = 0.18469E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5310 6.7481 2.9664 2.9664 3.4575 2.5453 2.0776 1.0558 1.3725 1.3725 1.4507 1.1986 1.1986 1.1232 1.1232 0.9215 0.9203 0.9203 0.7782 0.7782 0.7245 0.7245 0.5463 0.5463 0.3869 0.3723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.37722023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42366093 PAW double counting = 5735.27555332 -5673.82724719 entropy T*S EENTRO = 0.02430940 eigenvalues EBANDS = -563.38920120 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32285221 eV energy without entropy = -90.34716160 energy(sigma->0) = -90.33095534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.4233661E-03 (-0.1943436E-04) number of electron 49.9999946 magnetization augmentation part 2.0433657 magnetization Broyden mixing: rms(total) = 0.14401E-01 rms(broyden)= 0.14398E-01 rms(prec ) = 0.18498E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4915 6.7178 2.9565 2.9565 3.5013 2.5525 2.0850 1.1042 1.4060 1.4060 1.4845 1.1946 1.1946 1.1167 1.1167 0.8479 0.8479 0.9218 0.9104 0.9104 0.7224 0.7224 0.5523 0.5523 0.3868 0.3736 0.2376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.35684067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42377711 PAW double counting = 5736.14314521 -5674.69539145 entropy T*S EENTRO = 0.02282412 eigenvalues EBANDS = -563.40808266 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32327557 eV energy without entropy = -90.34609969 energy(sigma->0) = -90.33088361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.2779815E-03 (-0.2088374E-04) number of electron 49.9999946 magnetization augmentation part 2.0434208 magnetization Broyden mixing: rms(total) = 0.16523E-01 rms(broyden)= 0.16521E-01 rms(prec ) = 0.19992E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4896 6.7442 2.9620 2.9620 3.5755 2.5425 2.1387 1.2058 1.5277 1.5277 1.5642 1.1819 1.1819 0.9413 0.9413 1.1205 1.1205 0.9170 0.8780 0.8780 0.7642 0.7642 0.5519 0.5519 0.4614 0.4614 0.3873 0.3667 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.33702435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42348158 PAW double counting = 5736.63635598 -5675.18885992 entropy T*S EENTRO = 0.02171662 eigenvalues EBANDS = -563.42651623 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32355355 eV energy without entropy = -90.34527017 energy(sigma->0) = -90.33079243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.4742675E-03 (-0.2333822E-04) number of electron 49.9999946 magnetization augmentation part 2.0435391 magnetization Broyden mixing: rms(total) = 0.18826E-01 rms(broyden)= 0.18821E-01 rms(prec ) = 0.21355E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4644 6.8377 3.6132 2.9362 2.9362 2.5689 1.2463 2.0681 1.5160 1.5160 1.5930 1.0253 1.0253 1.1601 1.1601 1.1240 1.1240 0.9237 0.8559 0.8559 0.7522 0.7522 0.6073 0.6073 0.5275 0.5275 0.3889 0.4052 0.3481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.28103650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42217876 PAW double counting = 5736.48302028 -5675.03550709 entropy T*S EENTRO = 0.01916490 eigenvalues EBANDS = -563.47914095 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32402782 eV energy without entropy = -90.34319272 energy(sigma->0) = -90.33041612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1787265E-03 (-0.3710265E-04) number of electron 49.9999946 magnetization augmentation part 2.0435271 magnetization Broyden mixing: rms(total) = 0.20476E-01 rms(broyden)= 0.20475E-01 rms(prec ) = 0.23424E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4525 6.8385 3.6288 2.9981 2.9981 2.5610 2.0967 1.3023 1.5936 1.5936 1.6217 1.1617 1.1617 1.1474 1.1474 1.1274 1.1274 0.9217 0.8636 0.8636 0.7478 0.7478 0.6982 0.6982 0.5453 0.5453 0.3871 0.3698 0.3144 0.3144 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.27541135 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42246830 PAW double counting = 5736.40605153 -5674.95837781 entropy T*S EENTRO = 0.01840348 eigenvalues EBANDS = -563.48463345 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32420655 eV energy without entropy = -90.34261002 energy(sigma->0) = -90.33034104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.1875642E-03 (-0.8493112E-05) number of electron 49.9999946 magnetization augmentation part 2.0435742 magnetization Broyden mixing: rms(total) = 0.20500E-01 rms(broyden)= 0.20499E-01 rms(prec ) = 0.23188E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4078 6.8427 3.6297 2.9932 2.9932 2.5615 2.0912 1.3091 1.5911 1.5911 1.6201 1.1677 1.1677 1.1493 1.1493 1.1295 1.1295 0.9219 0.8649 0.8649 0.7495 0.7495 0.6986 0.6986 0.5404 0.5404 0.3867 0.3744 0.1899 0.2692 0.2692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.24117711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42196963 PAW double counting = 5736.26944825 -5674.82152744 entropy T*S EENTRO = 0.01678585 eigenvalues EBANDS = -563.51718604 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32439411 eV energy without entropy = -90.34117996 energy(sigma->0) = -90.32998939 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.2600762E-04 (-0.1105291E-04) number of electron 49.9999946 magnetization augmentation part 2.0435669 magnetization Broyden mixing: rms(total) = 0.21407E-01 rms(broyden)= 0.21407E-01 rms(prec ) = 0.24327E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3817 6.8467 3.6296 3.0044 3.0044 2.5572 2.1045 1.6038 1.6038 1.2604 1.6310 1.1586 1.1586 1.1436 1.1436 1.1270 1.1270 0.5048 0.9174 0.8705 0.8705 0.7556 0.7556 0.6997 0.6997 0.5496 0.5496 0.1375 0.3872 0.3674 0.3324 0.3324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.23943735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42197254 PAW double counting = 5736.22927572 -5674.78133274 entropy T*S EENTRO = 0.01668521 eigenvalues EBANDS = -563.51887626 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32442012 eV energy without entropy = -90.34110533 energy(sigma->0) = -90.32998185 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 589 total energy-change (2. order) : 0.4959884E-04 (-0.3074792E-05) number of electron 49.9999946 magnetization augmentation part 2.0435811 magnetization Broyden mixing: rms(total) = 0.23358E-01 rms(broyden)= 0.23358E-01 rms(prec ) = 0.26547E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3967 6.8768 2.9822 2.9822 3.6518 2.5504 1.3854 1.5711 1.5711 2.1892 1.2601 1.2601 1.6380 1.1541 1.1541 0.9960 0.9960 1.1229 1.1229 0.9018 0.8881 0.8881 0.7626 0.7626 0.6544 0.6544 0.5524 0.5524 0.1378 0.3874 0.3650 0.3608 0.3608 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.25795407 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42206517 PAW double counting = 5736.29782319 -5674.85014538 entropy T*S EENTRO = 0.01766984 eigenvalues EBANDS = -563.50112204 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32437052 eV energy without entropy = -90.34204036 energy(sigma->0) = -90.33026047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.9513484E-04 (-0.5335838E-05) number of electron 49.9999946 magnetization augmentation part 2.0435171 magnetization Broyden mixing: rms(total) = 0.20895E-01 rms(broyden)= 0.20894E-01 rms(prec ) = 0.23657E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4271 6.9267 2.9180 2.9180 3.6483 1.9643 1.9643 2.5658 1.4549 2.1617 1.5425 1.5425 1.6324 1.2460 1.2460 1.0935 1.0935 1.1248 1.1248 0.9090 0.8950 0.8950 0.7811 0.7811 0.7003 0.7003 0.5541 0.5541 0.5397 0.1385 0.3875 0.3641 0.3639 0.3639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.23790633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42247531 PAW double counting = 5736.42838209 -5674.98061677 entropy T*S EENTRO = 0.01611777 eigenvalues EBANDS = -563.52021050 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32446565 eV energy without entropy = -90.34058343 energy(sigma->0) = -90.32983825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 39) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.2458771E-04 (-0.1871997E-04) number of electron 49.9999946 magnetization augmentation part 2.0432979 magnetization Broyden mixing: rms(total) = 0.17529E-01 rms(broyden)= 0.17529E-01 rms(prec ) = 0.19933E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5497 6.6954 7.2893 3.8276 2.2350 2.2350 1.9447 1.5491 2.4401 2.4401 1.5833 1.5833 1.5680 1.5680 1.6529 1.0311 1.0311 1.0861 1.0861 0.8694 0.8694 0.9318 0.9112 0.8243 0.8243 0.6466 0.6466 0.5619 0.5619 0.5765 0.1386 0.3874 0.3647 0.3640 0.3640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.23356577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42359807 PAW double counting = 5736.59742101 -5675.14994164 entropy T*S EENTRO = 0.01516116 eigenvalues EBANDS = -563.52445585 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32449024 eV energy without entropy = -90.33965141 energy(sigma->0) = -90.32954396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 40) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.9744652E-03 (-0.1515533E-03) number of electron 49.9999946 magnetization augmentation part 2.0430238 magnetization Broyden mixing: rms(total) = 0.10646E-01 rms(broyden)= 0.10640E-01 rms(prec ) = 0.15607E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5179 7.0561 7.2885 3.8290 2.2264 2.2264 1.9310 2.4445 2.4445 1.5526 1.5745 1.5745 1.5804 1.5804 1.6342 1.0375 1.0375 1.0841 1.0841 0.8659 0.8659 0.9213 0.9213 0.8283 0.8283 0.6420 0.6420 0.5623 0.5623 0.5623 0.1197 0.1386 0.3874 0.3648 0.3640 0.3640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.14175997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42524759 PAW double counting = 5736.69027015 -5675.24232951 entropy T*S EENTRO = 0.01244237 eigenvalues EBANDS = -563.61662810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32546471 eV energy without entropy = -90.33790707 energy(sigma->0) = -90.32961216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 41) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8410211E-03 (-0.2035482E-03) number of electron 49.9999946 magnetization augmentation part 2.0428141 magnetization Broyden mixing: rms(total) = 0.14579E-01 rms(broyden)= 0.14578E-01 rms(prec ) = 0.21951E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4868 7.1030 7.3336 3.8410 2.2138 2.2138 1.9334 2.5075 1.5524 2.3447 1.5644 1.5644 1.6190 1.6190 1.6030 1.0263 1.0263 1.0691 1.0691 0.8559 0.8559 0.8820 0.8820 0.9278 0.8834 0.6399 0.6399 0.2394 0.2394 0.5555 0.5555 0.5473 0.1386 0.3874 0.3648 0.3639 0.3639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.10761102 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42532341 PAW double counting = 5736.34877724 -5674.90078523 entropy T*S EENTRO = 0.01211290 eigenvalues EBANDS = -563.65141579 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32630573 eV energy without entropy = -90.33841862 energy(sigma->0) = -90.33034336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 42) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1424954E-03 (-0.2837149E-04) number of electron 49.9999946 magnetization augmentation part 2.0429123 magnetization Broyden mixing: rms(total) = 0.16948E-01 rms(broyden)= 0.16948E-01 rms(prec ) = 0.24287E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4471 7.1054 7.3346 3.8426 2.2141 2.2141 1.9333 1.5524 2.5102 2.3420 1.5644 1.5644 1.6184 1.6184 1.6043 1.0272 1.0272 1.0695 1.0695 0.8560 0.8560 0.8816 0.8816 0.9279 0.8814 0.6400 0.6400 0.0162 0.2381 0.2381 0.5560 0.5560 0.5442 0.1386 0.3874 0.3648 0.3639 0.3639 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.10461879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42537247 PAW double counting = 5736.26482981 -5674.81690813 entropy T*S EENTRO = 0.01207982 eigenvalues EBANDS = -563.65449617 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32644822 eV energy without entropy = -90.33852804 energy(sigma->0) = -90.33047483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 43) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.5823025E-05 (-0.7501423E-06) number of electron 49.9999946 magnetization augmentation part 2.0429123 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 917.91214157 -Hartree energ DENC = -2887.10399769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42535506 PAW double counting = 5736.24547989 -5674.79755800 entropy T*S EENTRO = 0.01207741 eigenvalues EBANDS = -563.65510349 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32645405 eV energy without entropy = -90.33853146 energy(sigma->0) = -90.33047985 -------------------------------------------------------------------------------------------------------- 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 -79.5673 2 -79.7501 3 -79.7000 4 -79.6858 5 -93.0317 6 -93.0736 7 -93.0077 8 -92.9235 9 -39.4587 10 -39.4668 11 -39.5756 12 -39.5103 13 -39.8421 14 -39.6288 15 -39.9268 16 -39.8932 17 -39.8667 18 -43.9925 E-fermi : -5.6362 XC(G=0): -2.6359 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2438 2.00000 2 -24.0291 2.00000 3 -23.6965 2.00000 4 -23.3085 2.00000 5 -14.0848 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-------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 646.14258 992.38410 -720.61653 -62.79603 -68.94883 -401.62003 Hartree 1315.49270 1426.18575 145.76670 -44.94600 -38.49319 -266.71838 E(xc) -204.16323 -203.58676 -204.43199 -0.03405 -0.08938 -0.37662 Local -2541.14997 -2977.23982 -12.81824 107.88525 102.00987 649.58613 n-local 16.53929 16.39799 16.57050 0.53615 -0.60679 -0.55039 augment 7.32570 6.87577 7.58531 -0.12718 0.39038 1.00316 Kinetic 749.62454 728.18616 757.91384 -0.51641 5.53569 18.78871 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -2.6553345 -3.2637661 -2.4973512 0.0017233 -0.2022419 0.1125781 in kB -4.2543168 -5.2291321 -4.0011996 0.0027611 -0.3240274 0.1803701 external PRESSURE = -4.4948828 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : 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0.376E+02 0.648E+01 -.163E+02 0.343E+00 -.860E+00 -.633E+00 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.73411 2.53651 4.91242 -0.251525 -0.045508 -0.001326 5.73203 5.02682 5.09146 0.086833 0.086541 0.015921 2.71654 3.65682 6.30222 -0.255169 0.254852 0.126964 1.75123 6.04254 5.30193 -0.057165 -0.138293 -0.064719 3.25699 2.29204 5.59925 0.151517 -0.247996 -0.138271 6.06235 3.46493 4.69889 0.176087 -0.235428 -0.004143 2.36766 5.23396 6.60802 0.299212 -0.151653 -0.148306 5.70887 6.57107 4.50180 0.112367 -0.134723 -0.075570 3.38191 1.23060 6.63608 0.041660 0.060770 0.049332 2.31246 1.83964 4.53625 0.039839 0.121524 -0.007261 6.48016 3.35318 3.26741 -0.062031 0.089355 0.047490 7.13247 2.93980 5.59430 -0.011020 0.120265 0.013271 1.37055 5.26885 7.69364 -0.173371 0.045915 0.004667 3.63269 5.91944 6.94686 0.145299 -0.007017 0.253901 5.00397 7.44719 5.47559 0.006892 0.010074 0.046205 4.92896 6.55027 3.22430 0.045525 0.112764 -0.047612 7.10199 7.07418 4.27870 -0.135652 -0.026555 -0.033195 2.42593 6.27735 4.64144 -0.159299 0.085111 -0.037350 ----------------------------------------------------------------------------------- total drift: -0.017300 -0.008790 -0.001758 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3264540473 eV energy without entropy= -90.3385314605 energy(sigma->0) = -90.33047985 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.975 0.005 4.213 2 1.235 2.969 0.005 4.209 3 1.232 2.991 0.004 4.226 4 1.248 2.942 0.011 4.201 5 0.669 0.954 0.312 1.934 6 0.670 0.956 0.309 1.936 7 0.676 0.968 0.303 1.947 8 0.688 0.978 0.201 1.866 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.151 0.001 0.000 0.152 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.154 14 0.154 0.001 0.000 0.155 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.151 17 0.149 0.001 0.000 0.150 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 168.139 User time (sec): 166.643 System time (sec): 1.496 Elapsed time (sec): 168.283 Maximum memory used (kb): 904132. Average memory used (kb): N/A Minor page faults: 254675 Major page faults: 0 Voluntary context switches: 2679