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 07:53:38 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 0.476 0.222 0.499- 5 1.64 6 1.64 2 0.591 0.456 0.428- 8 1.64 6 1.64 3 0.312 0.351 0.671- 7 1.64 5 1.64 4 0.350 0.556 0.501- 7 1.64 8 1.66 5 0.336 0.214 0.584- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.615 0.296 0.455- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.291 0.512 0.647- 13 1.48 14 1.49 4 1.64 3 1.64 8 0.497 0.590 0.431- 16 1.48 17 1.49 2 1.64 4 1.66 9 0.342 0.101 0.679- 5 1.48 10 0.225 0.196 0.486- 5 1.49 11 0.660 0.233 0.328- 6 1.48 12 0.717 0.284 0.562- 6 1.49 13 0.147 0.547 0.647- 7 1.48 14 0.365 0.580 0.757- 7 1.49 15 0.339 0.928 0.504- 18 0.75 16 0.470 0.635 0.292- 8 1.48 17 0.564 0.695 0.513- 8 1.49 18 0.311 0.876 0.548- 15 0.75 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) 0.476079900 0.222357810 0.499200470 0.591178360 0.456388620 0.427964540 0.311891220 0.350906100 0.670972440 0.350209850 0.556132770 0.500779230 0.335888600 0.213799380 0.583676950 0.615427810 0.296449810 0.454610020 0.291199300 0.512061560 0.646939370 0.497232290 0.590271160 0.430762190 0.342341120 0.100933710 0.679247770 0.224706760 0.195742370 0.485858580 0.659850250 0.232930780 0.328299220 0.717230680 0.284122200 0.562179000 0.147153060 0.546652900 0.646522830 0.365238230 0.579763020 0.756686260 0.339474420 0.928396500 0.503847340 0.470159590 0.635001750 0.292126330 0.563996160 0.694976280 0.513078800 0.310828250 0.875631100 0.548306400 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) 0.47607990 0.22235781 0.49920047 0.59117836 0.45638862 0.42796454 0.31189122 0.35090610 0.67097244 0.35020985 0.55613277 0.50077923 0.33588860 0.21379938 0.58367695 0.61542781 0.29644981 0.45461002 0.29119930 0.51206156 0.64693937 0.49723229 0.59027116 0.43076219 0.34234112 0.10093371 0.67924777 0.22470676 0.19574237 0.48585858 0.65985025 0.23293078 0.32829922 0.71723068 0.28412220 0.56217900 0.14715306 0.54665290 0.64652283 0.36523823 0.57976302 0.75668626 0.33947442 0.92839650 0.50384734 0.47015959 0.63500175 0.29212633 0.56399616 0.69497628 0.51307880 0.31082825 0.87563110 0.54830640 position of ions in cartesian coordinates (Angst): 4.76079900 2.22357810 4.99200470 5.91178360 4.56388620 4.27964540 3.11891220 3.50906100 6.70972440 3.50209850 5.56132770 5.00779230 3.35888600 2.13799380 5.83676950 6.15427810 2.96449810 4.54610020 2.91199300 5.12061560 6.46939370 4.97232290 5.90271160 4.30762190 3.42341120 1.00933710 6.79247770 2.24706760 1.95742370 4.85858580 6.59850250 2.32930780 3.28299220 7.17230680 2.84122200 5.62179000 1.47153060 5.46652900 6.46522830 3.65238230 5.79763020 7.56686260 3.39474420 9.28396500 5.03847340 4.70159590 6.35001750 2.92126330 5.63996160 6.94976280 5.13078800 3.10828250 8.75631100 5.48306400 -------------------------------------------------------------------------------------------------------- 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 1352 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 : 632 total energy-change (2. order) : 0.3721160E+03 (-0.1432840E+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 = 1100.66976721 -Hartree energ DENC = -2890.86842936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19648434 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00339726 eigenvalues EBANDS = -270.60325803 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 372.11598490 eV energy without entropy = 372.11938215 energy(sigma->0) = 372.11711731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 866 total energy-change (2. order) :-0.3682157E+03 (-0.3563708E+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 = 1100.66976721 -Hartree energ DENC = -2890.86842936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19648434 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00858021 eigenvalues EBANDS = -638.83092419 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.90029620 eV energy without entropy = 3.89171599 energy(sigma->0) = 3.89743613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1005801E+03 (-0.1002344E+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 = 1100.66976721 -Hartree energ DENC = -2890.86842936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19648434 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01509415 eigenvalues EBANDS = -739.41754387 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.67980953 eV energy without entropy = -96.69490369 energy(sigma->0) = -96.68484092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4511231E+01 (-0.4500107E+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 = 1100.66976721 -Hartree energ DENC = -2890.86842936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19648434 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01870469 eigenvalues EBANDS = -743.93238523 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.19104036 eV energy without entropy = -101.20974505 energy(sigma->0) = -101.19727525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8870444E-01 (-0.8865282E-01) number of electron 50.0000109 magnetization augmentation part 2.6995262 magnetization Broyden mixing: rms(total) = 0.22773E+01 rms(broyden)= 0.22764E+01 rms(prec ) = 0.27793E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.66976721 -Hartree energ DENC = -2890.86842936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19648434 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01839360 eigenvalues EBANDS = -744.02077858 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.27974480 eV energy without entropy = -101.29813840 energy(sigma->0) = -101.28587600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.8669713E+01 (-0.3080144E+01) number of electron 50.0000090 magnetization augmentation part 2.1318303 magnetization Broyden mixing: rms(total) = 0.11927E+01 rms(broyden)= 0.11923E+01 rms(prec ) = 0.13250E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1948 1.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.66976721 -Hartree energ DENC = -2992.81037513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.02666195 PAW double counting = 3167.05136931 -3105.44660403 entropy T*S EENTRO = 0.02075330 eigenvalues EBANDS = -638.75675538 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.61003159 eV energy without entropy = -92.63078488 energy(sigma->0) = -92.61694935 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8658954E+00 (-0.1737554E+00) number of electron 50.0000088 magnetization augmentation part 2.0452612 magnetization Broyden mixing: rms(total) = 0.48052E+00 rms(broyden)= 0.48045E+00 rms(prec ) = 0.58414E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2805 1.1143 1.4467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.66976721 -Hartree energ DENC = -3019.55919491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.21756062 PAW double counting = 4903.01584367 -4841.54145073 entropy T*S EENTRO = 0.01893666 eigenvalues EBANDS = -613.20074994 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.74413622 eV energy without entropy = -91.76307288 energy(sigma->0) = -91.75044844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3759638E+00 (-0.5408367E-01) number of electron 50.0000089 magnetization augmentation part 2.0646135 magnetization Broyden mixing: rms(total) = 0.16231E+00 rms(broyden)= 0.16230E+00 rms(prec ) = 0.22140E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4738 2.1954 1.1130 1.1130 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.66976721 -Hartree energ DENC = -3035.23852825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.51594324 PAW double counting = 5683.51999859 -5622.05863995 entropy T*S EENTRO = 0.01679600 eigenvalues EBANDS = -598.42866042 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36817239 eV energy without entropy = -91.38496840 energy(sigma->0) = -91.37377106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8193089E-01 (-0.1308981E-01) number of electron 50.0000090 magnetization augmentation part 2.0664242 magnetization Broyden mixing: rms(total) = 0.42087E-01 rms(broyden)= 0.42066E-01 rms(prec ) = 0.85187E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5754 2.4324 1.0965 1.0965 1.6761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.66976721 -Hartree energ DENC = -3051.01000275 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51511434 PAW double counting = 5986.30921863 -5924.90252972 entropy T*S EENTRO = 0.01643452 eigenvalues EBANDS = -583.51939493 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28624151 eV energy without entropy = -91.30267602 energy(sigma->0) = -91.29171968 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.9125067E-02 (-0.4063128E-02) number of electron 50.0000089 magnetization augmentation part 2.0564977 magnetization Broyden mixing: rms(total) = 0.28974E-01 rms(broyden)= 0.28964E-01 rms(prec ) = 0.52621E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6619 2.5067 2.5067 0.9606 1.1679 1.1679 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.66976721 -Hartree energ DENC = -3060.67977874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89066445 PAW double counting = 5999.41495867 -5938.02130532 entropy T*S EENTRO = 0.01708033 eigenvalues EBANDS = -574.20365424 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27711644 eV energy without entropy = -91.29419677 energy(sigma->0) = -91.28280988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4505854E-02 (-0.1264787E-02) number of electron 50.0000089 magnetization augmentation part 2.0637206 magnetization Broyden mixing: rms(total) = 0.15210E-01 rms(broyden)= 0.15201E-01 rms(prec ) = 0.30185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6408 2.7656 1.8936 1.8936 0.9626 1.1646 1.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.66976721 -Hartree energ DENC = -3062.35407478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81110068 PAW double counting = 5917.21657569 -5855.77591679 entropy T*S EENTRO = 0.01726638 eigenvalues EBANDS = -572.50149188 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28162229 eV energy without entropy = -91.29888867 energy(sigma->0) = -91.28737775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.2924670E-02 (-0.2664571E-03) number of electron 50.0000089 magnetization augmentation part 2.0624496 magnetization Broyden mixing: rms(total) = 0.86653E-02 rms(broyden)= 0.86645E-02 rms(prec ) = 0.18037E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8082 3.7251 2.5170 2.1260 1.1553 1.1553 0.9470 1.0317 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.66976721 -Hartree energ DENC = -3065.30591855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91970273 PAW double counting = 5943.25599124 -5881.81774845 entropy T*S EENTRO = 0.01711987 eigenvalues EBANDS = -569.65861223 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28454696 eV energy without entropy = -91.30166684 energy(sigma->0) = -91.29025359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3801236E-02 (-0.1625744E-03) number of electron 50.0000089 magnetization augmentation part 2.0612161 magnetization Broyden mixing: rms(total) = 0.52785E-02 rms(broyden)= 0.52762E-02 rms(prec ) = 0.95586E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7275 3.7389 2.3147 2.3147 0.9429 1.1327 1.1327 1.1218 1.1218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.66976721 -Hartree energ DENC = -3067.02024224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92950763 PAW double counting = 5937.27953271 -5875.83728985 entropy T*S EENTRO = 0.01712737 eigenvalues EBANDS = -567.96190223 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28834820 eV energy without entropy = -91.30547557 energy(sigma->0) = -91.29405733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) :-0.2940538E-02 (-0.8431812E-04) number of electron 50.0000089 magnetization augmentation part 2.0624843 magnetization Broyden mixing: rms(total) = 0.45429E-02 rms(broyden)= 0.45407E-02 rms(prec ) = 0.72575E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8854 5.2941 2.5799 2.3487 1.4940 1.1201 1.1201 0.9240 1.0438 1.0438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.66976721 -Hartree energ DENC = -3067.25074782 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92206138 PAW double counting = 5938.05596816 -5876.61354453 entropy T*S EENTRO = 0.01738547 eigenvalues EBANDS = -567.72732979 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29128874 eV energy without entropy = -91.30867421 energy(sigma->0) = -91.29708389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1851334E-02 (-0.4301361E-04) number of electron 50.0000089 magnetization augmentation part 2.0613349 magnetization Broyden mixing: rms(total) = 0.36799E-02 rms(broyden)= 0.36785E-02 rms(prec ) = 0.52840E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8648 5.8504 2.7317 2.1762 1.9966 1.1347 1.1347 0.9438 0.9438 0.8680 0.8680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.66976721 -Hartree energ DENC = -3067.67771337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93120811 PAW double counting = 5943.64834941 -5882.20986711 entropy T*S EENTRO = 0.01737564 eigenvalues EBANDS = -567.30741115 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29314007 eV energy without entropy = -91.31051571 energy(sigma->0) = -91.29893195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.8122538E-03 (-0.1679230E-04) number of electron 50.0000089 magnetization augmentation part 2.0611901 magnetization Broyden mixing: rms(total) = 0.13747E-02 rms(broyden)= 0.13731E-02 rms(prec ) = 0.24847E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9975 6.8437 3.1516 2.5356 1.9274 1.1780 1.1780 1.2212 0.9390 1.0250 0.9867 0.9867 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.66976721 -Hartree energ DENC = -3067.65823700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92557982 PAW double counting = 5941.84734183 -5880.40798673 entropy T*S EENTRO = 0.01728134 eigenvalues EBANDS = -567.32284999 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29395233 eV energy without entropy = -91.31123367 energy(sigma->0) = -91.29971277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.9095462E-03 (-0.1760629E-04) number of electron 50.0000089 magnetization augmentation part 2.0614954 magnetization Broyden mixing: rms(total) = 0.19112E-02 rms(broyden)= 0.19102E-02 rms(prec ) = 0.24662E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9843 7.0236 3.4549 2.5215 2.2047 1.5520 1.1404 1.1404 0.9220 0.9756 0.9756 0.9502 0.9502 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.66976721 -Hartree energ DENC = -3067.60817164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92270488 PAW double counting = 5941.74492971 -5880.30439202 entropy T*S EENTRO = 0.01719893 eigenvalues EBANDS = -567.37205014 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29486187 eV energy without entropy = -91.31206080 energy(sigma->0) = -91.30059485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.2022553E-03 (-0.2191203E-05) number of electron 50.0000089 magnetization augmentation part 2.0614115 magnetization Broyden mixing: rms(total) = 0.11082E-02 rms(broyden)= 0.11082E-02 rms(prec ) = 0.14009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0266 7.2880 3.8361 2.5214 2.5214 1.7573 1.0647 1.0647 1.1272 1.1272 1.0910 1.0910 0.9278 0.9278 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.66976721 -Hartree energ DENC = -3067.59582011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92117481 PAW double counting = 5940.16104641 -5878.72030886 entropy T*S EENTRO = 0.01723768 eigenvalues EBANDS = -567.38331246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29506413 eV energy without entropy = -91.31230180 energy(sigma->0) = -91.30081002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.1347396E-03 (-0.3786513E-05) number of electron 50.0000089 magnetization augmentation part 2.0612966 magnetization Broyden mixing: rms(total) = 0.36227E-03 rms(broyden)= 0.36085E-03 rms(prec ) = 0.48908E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0168 7.5272 4.2498 2.5371 2.5371 1.9345 1.0702 1.0702 1.2662 1.1258 1.1258 0.9075 0.9075 0.9881 0.9881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.66976721 -Hartree energ DENC = -3067.57893154 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92070773 PAW double counting = 5940.00963323 -5878.56874563 entropy T*S EENTRO = 0.01726491 eigenvalues EBANDS = -567.40004596 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29519887 eV energy without entropy = -91.31246377 energy(sigma->0) = -91.30095384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3292152E-04 (-0.2408706E-06) number of electron 50.0000089 magnetization augmentation part 2.0613025 magnetization Broyden mixing: rms(total) = 0.25704E-03 rms(broyden)= 0.25700E-03 rms(prec ) = 0.33686E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0158 7.7647 4.5766 2.7332 2.4705 2.0309 1.0712 1.0712 1.0669 1.0669 1.1200 1.1200 1.1280 1.1280 0.9098 0.9787 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.66976721 -Hartree energ DENC = -3067.57748499 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92101219 PAW double counting = 5940.32418824 -5878.88341672 entropy T*S EENTRO = 0.01725744 eigenvalues EBANDS = -567.40170635 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29523179 eV energy without entropy = -91.31248923 energy(sigma->0) = -91.30098427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 421 total energy-change (2. order) :-0.1734597E-04 (-0.1590935E-06) number of electron 50.0000089 magnetization augmentation part 2.0612952 magnetization Broyden mixing: rms(total) = 0.18091E-03 rms(broyden)= 0.18088E-03 rms(prec ) = 0.23216E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0135 7.8399 4.7948 2.7633 2.5362 2.0305 1.0873 1.0873 1.3776 1.2625 1.2625 1.1382 1.1382 1.0487 1.0487 0.9004 0.9004 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.66976721 -Hartree energ DENC = -3067.58360908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92143516 PAW double counting = 5940.31983704 -5878.87918891 entropy T*S EENTRO = 0.01725573 eigenvalues EBANDS = -567.39589748 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29524913 eV energy without entropy = -91.31250486 energy(sigma->0) = -91.30100104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.8289949E-05 (-0.8316629E-07) number of electron 50.0000089 magnetization augmentation part 2.0612952 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1100.66976721 -Hartree energ DENC = -3067.58246721 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92135515 PAW double counting = 5940.21565413 -5878.77505094 entropy T*S EENTRO = 0.01725076 eigenvalues EBANDS = -567.39691772 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29525742 eV energy without entropy = -91.31250818 energy(sigma->0) = -91.30100768 -------------------------------------------------------------------------------------------------------- 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 -79.7393 2 -79.7745 3 -79.6677 4 -79.6995 5 -93.0970 6 -93.1725 7 -93.0668 8 -93.2009 9 -39.6587 10 -39.6153 11 -39.6891 12 -39.6935 13 -39.6806 14 -39.6504 15 -40.5812 16 -39.7872 17 -39.7087 18 -40.5656 E-fermi : -5.7330 XC(G=0): -2.5776 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3526 2.00000 2 -23.8303 2.00000 3 -23.7905 2.00000 4 -23.2541 2.00000 5 -14.2916 2.00000 6 -13.0869 2.00000 7 -13.0268 2.00000 8 -11.0671 2.00000 9 -10.3492 2.00000 10 -9.6301 2.00000 11 -9.3762 2.00000 12 -9.3105 2.00000 13 -9.1995 2.00000 14 -9.0262 2.00000 15 -8.7325 2.00000 16 -8.6610 2.00000 17 -8.1466 2.00000 18 -7.6022 2.00000 19 -7.5422 2.00000 20 -7.2308 2.00000 21 -7.0600 2.00000 22 -6.8600 2.00000 23 -6.2375 2.00209 24 -6.1308 2.01654 25 -5.8889 1.96943 26 0.1808 0.00000 27 0.3630 0.00000 28 0.5177 0.00000 29 0.6122 0.00000 30 0.7889 0.00000 31 1.2015 0.00000 32 1.3891 0.00000 33 1.5036 0.00000 34 1.5670 0.00000 35 1.7945 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3531 2.00000 2 -23.8307 2.00000 3 -23.7909 2.00000 4 -23.2546 2.00000 5 -14.2918 2.00000 6 -13.0872 2.00000 7 -13.0273 2.00000 8 -11.0675 2.00000 9 -10.3477 2.00000 10 -9.6316 2.00000 11 -9.3765 2.00000 12 -9.3111 2.00000 13 -9.2015 2.00000 14 -9.0265 2.00000 15 -8.7315 2.00000 16 -8.6623 2.00000 17 -8.1468 2.00000 18 -7.6037 2.00000 19 -7.5435 2.00000 20 -7.2311 2.00000 21 -7.0609 2.00000 22 -6.8607 2.00000 23 -6.2379 2.00207 24 -6.1285 2.01718 25 -5.8951 1.98559 26 0.3093 0.00000 27 0.3381 0.00000 28 0.4902 0.00000 29 0.7484 0.00000 30 0.8202 0.00000 31 0.9455 0.00000 32 1.3415 0.00000 33 1.4737 0.00000 34 1.5275 0.00000 35 1.7740 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-------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.2952574243 eV energy without entropy= -91.3125081824 energy(sigma->0) = -91.30100768 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.982 0.004 4.220 2 1.233 2.983 0.005 4.221 3 1.239 2.971 0.005 4.215 4 1.239 2.964 0.005 4.209 5 0.674 0.959 0.309 1.942 6 0.671 0.957 0.311 1.939 7 0.676 0.968 0.311 1.954 8 0.673 0.952 0.301 1.926 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.153 0.001 0.000 0.153 15 0.158 0.001 0.000 0.159 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.152 18 0.158 0.001 0.000 0.159 -------------------------------------------------- tot 9.17 15.74 1.25 26.17 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): 157.776 User time (sec): 157.012 System time (sec): 0.764 Elapsed time (sec): 157.924 Maximum memory used (kb): 884760. Average memory used (kb): N/A Minor page faults: 136573 Major page faults: 0 Voluntary context switches: 2362