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 2024.09.29 23:33:27 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 0.468 0.232 0.480- 5 1.64 6 1.65 2 0.530 0.476 0.387- 6 1.63 8 1.65 3 0.329 0.370 0.667- 7 1.64 5 1.64 4 0.316 0.618 0.585- 18 0.98 7 1.64 5 0.331 0.238 0.570- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.591 0.332 0.434- 11 1.48 12 1.49 2 1.63 1 1.65 7 0.272 0.519 0.708- 14 1.49 13 1.49 3 1.64 4 1.64 8 0.528 0.641 0.389- 15 1.48 16 1.49 17 1.50 2 1.65 9 0.328 0.119 0.660- 5 1.49 10 0.213 0.240 0.478- 5 1.49 11 0.658 0.268 0.318- 6 1.48 12 0.683 0.353 0.549- 6 1.49 13 0.124 0.515 0.721- 7 1.49 14 0.338 0.561 0.835- 7 1.49 15 0.391 0.695 0.371- 8 1.48 16 0.609 0.689 0.274- 8 1.49 17 0.593 0.692 0.514- 8 1.50 18 0.309 0.716 0.590- 4 0.98 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) 0.468328120 0.232042280 0.480493190 0.530406540 0.476014910 0.387210940 0.328667090 0.370353080 0.666610180 0.315675340 0.617666560 0.584543380 0.330540200 0.237594630 0.569637760 0.590668330 0.331807300 0.434036710 0.272469630 0.518539970 0.708141220 0.528013760 0.640981190 0.389184160 0.328081070 0.119407150 0.659793770 0.212977590 0.240084020 0.477913750 0.657927700 0.267908760 0.318436440 0.682844850 0.352545960 0.548897510 0.123719100 0.514520440 0.720732790 0.338031090 0.560858760 0.835426510 0.390869280 0.694837330 0.371305380 0.608904520 0.689484910 0.273884480 0.593036830 0.692296320 0.514315500 0.308925070 0.715574390 0.590494350 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) 0.46832812 0.23204228 0.48049319 0.53040654 0.47601491 0.38721094 0.32866709 0.37035308 0.66661018 0.31567534 0.61766656 0.58454338 0.33054020 0.23759463 0.56963776 0.59066833 0.33180730 0.43403671 0.27246963 0.51853997 0.70814122 0.52801376 0.64098119 0.38918416 0.32808107 0.11940715 0.65979377 0.21297759 0.24008402 0.47791375 0.65792770 0.26790876 0.31843644 0.68284485 0.35254596 0.54889751 0.12371910 0.51452044 0.72073279 0.33803109 0.56085876 0.83542651 0.39086928 0.69483733 0.37130538 0.60890452 0.68948491 0.27388448 0.59303683 0.69229632 0.51431550 0.30892507 0.71557439 0.59049435 position of ions in cartesian coordinates (Angst): 4.68328120 2.32042280 4.80493190 5.30406540 4.76014910 3.87210940 3.28667090 3.70353080 6.66610180 3.15675340 6.17666560 5.84543380 3.30540200 2.37594630 5.69637760 5.90668330 3.31807300 4.34036710 2.72469630 5.18539970 7.08141220 5.28013760 6.40981190 3.89184160 3.28081070 1.19407150 6.59793770 2.12977590 2.40084020 4.77913750 6.57927700 2.67908760 3.18436440 6.82844850 3.52545960 5.48897510 1.23719100 5.14520440 7.20732790 3.38031090 5.60858760 8.35426510 3.90869280 6.94837330 3.71305380 6.08904520 6.89484910 2.73884480 5.93036830 6.92296320 5.14315500 3.08925070 7.15574390 5.90494350 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1345 Maximum index for augmentation-charges 4060 (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) : 0.3677670E+03 (-0.1432003E+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 = 983.07733523 -Hartree energ DENC = -2776.72915949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03364132 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00716762 eigenvalues EBANDS = -271.33247129 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.76699613 eV energy without entropy = 367.77416375 energy(sigma->0) = 367.76938534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3638583E+03 (-0.3505862E+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 = 983.07733523 -Hartree energ DENC = -2776.72915949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03364132 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144987 eigenvalues EBANDS = -635.19943792 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.90864699 eV energy without entropy = 3.90719712 energy(sigma->0) = 3.90816370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9937176E+02 (-0.9904298E+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 = 983.07733523 -Hartree energ DENC = -2776.72915949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03364132 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02395410 eigenvalues EBANDS = -734.59370337 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.46311423 eV energy without entropy = -95.48706833 energy(sigma->0) = -95.47109893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4621254E+01 (-0.4610729E+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 = 983.07733523 -Hartree energ DENC = -2776.72915949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03364132 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03146776 eigenvalues EBANDS = -739.22247136 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.08436856 eV energy without entropy = -100.11583632 energy(sigma->0) = -100.09485781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8918553E-01 (-0.8914723E-01) number of electron 50.0000066 magnetization augmentation part 2.6716884 magnetization Broyden mixing: rms(total) = 0.22257E+01 rms(broyden)= 0.22246E+01 rms(prec ) = 0.27357E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.07733523 -Hartree energ DENC = -2776.72915949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.03364132 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03093936 eigenvalues EBANDS = -739.31112849 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.17355409 eV energy without entropy = -100.20449345 energy(sigma->0) = -100.18386721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8584503E+01 (-0.3066066E+01) number of electron 50.0000058 magnetization augmentation part 2.1149415 magnetization Broyden mixing: rms(total) = 0.11645E+01 rms(broyden)= 0.11641E+01 rms(prec ) = 0.13013E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1786 1.1786 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.07733523 -Hartree energ DENC = -2879.82650402 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.71805800 PAW double counting = 3111.19163740 -3049.60956948 entropy T*S EENTRO = 0.02667624 eigenvalues EBANDS = -632.80183532 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.58905076 eV energy without entropy = -91.61572700 energy(sigma->0) = -91.59794284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8509524E+00 (-0.1833505E+00) number of electron 50.0000057 magnetization augmentation part 2.0262373 magnetization Broyden mixing: rms(total) = 0.48271E+00 rms(broyden)= 0.48264E+00 rms(prec ) = 0.59232E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2717 1.1417 1.4016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.07733523 -Hartree energ DENC = -2906.95508792 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.83396377 PAW double counting = 4748.33277828 -4686.87651395 entropy T*S EENTRO = 0.02595796 eigenvalues EBANDS = -606.81168296 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.73809841 eV energy without entropy = -90.76405637 energy(sigma->0) = -90.74675106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.4040748E+00 (-0.5716893E-01) number of electron 50.0000057 magnetization augmentation part 2.0491881 magnetization Broyden mixing: rms(total) = 0.16512E+00 rms(broyden)= 0.16511E+00 rms(prec ) = 0.23068E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4685 2.1979 1.1038 1.1038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.07733523 -Hartree energ DENC = -2922.41059007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.07896490 PAW double counting = 5471.41962064 -5409.96701702 entropy T*S EENTRO = 0.02551385 eigenvalues EBANDS = -592.19300230 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33402358 eV energy without entropy = -90.35953743 energy(sigma->0) = -90.34252819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9438041E-01 (-0.1408525E-01) number of electron 50.0000057 magnetization augmentation part 2.0528236 magnetization Broyden mixing: rms(total) = 0.43745E-01 rms(broyden)= 0.43720E-01 rms(prec ) = 0.90907E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4956 2.3478 1.1157 1.1157 1.4031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.07733523 -Hartree energ DENC = -2938.70825271 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.09994326 PAW double counting = 5773.58070621 -5712.18175565 entropy T*S EENTRO = 0.02514950 eigenvalues EBANDS = -576.76792018 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23964316 eV energy without entropy = -90.26479266 energy(sigma->0) = -90.24802633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7703511E-02 (-0.4793139E-02) number of electron 50.0000056 magnetization augmentation part 2.0419327 magnetization Broyden mixing: rms(total) = 0.33576E-01 rms(broyden)= 0.33560E-01 rms(prec ) = 0.58930E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5327 2.2589 2.2589 0.9030 1.1214 1.1214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.07733523 -Hartree energ DENC = -2947.60276842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46359429 PAW double counting = 5805.75635129 -5744.37118154 entropy T*S EENTRO = 0.02471162 eigenvalues EBANDS = -568.21513331 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23193965 eV energy without entropy = -90.25665127 energy(sigma->0) = -90.24017686 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.3469587E-02 (-0.7181463E-03) number of electron 50.0000056 magnetization augmentation part 2.0450998 magnetization Broyden mixing: rms(total) = 0.11792E-01 rms(broyden)= 0.11789E-01 rms(prec ) = 0.33096E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5574 2.7076 2.2126 1.0469 1.0469 1.1653 1.1653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.07733523 -Hartree energ DENC = -2949.18925391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42765601 PAW double counting = 5753.33846310 -5691.91747987 entropy T*S EENTRO = 0.02549412 eigenvalues EBANDS = -566.63277511 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23540924 eV energy without entropy = -90.26090336 energy(sigma->0) = -90.24390728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.2891404E-02 (-0.5476511E-03) number of electron 50.0000056 magnetization augmentation part 2.0477851 magnetization Broyden mixing: rms(total) = 0.12666E-01 rms(broyden)= 0.12661E-01 rms(prec ) = 0.23935E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5641 2.7289 2.7289 0.9660 1.1843 1.1843 1.0780 1.0780 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.07733523 -Hartree energ DENC = -2951.93320152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50243372 PAW double counting = 5750.55397518 -5689.12079006 entropy T*S EENTRO = 0.02557709 eigenvalues EBANDS = -563.97878147 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.23830064 eV energy without entropy = -90.26387773 energy(sigma->0) = -90.24682634 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.4094051E-02 (-0.2148220E-03) number of electron 50.0000056 magnetization augmentation part 2.0459749 magnetization Broyden mixing: rms(total) = 0.89611E-02 rms(broyden)= 0.89572E-02 rms(prec ) = 0.15605E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6776 3.6417 2.5349 2.1247 0.9131 1.0765 1.0765 1.0268 1.0268 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.07733523 -Hartree energ DENC = -2953.18227077 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49841283 PAW double counting = 5735.64302044 -5674.20598191 entropy T*S EENTRO = 0.02498106 eigenvalues EBANDS = -562.73304276 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24239469 eV energy without entropy = -90.26737576 energy(sigma->0) = -90.25072171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.2793331E-02 (-0.9915696E-04) number of electron 50.0000056 magnetization augmentation part 2.0454150 magnetization Broyden mixing: rms(total) = 0.65071E-02 rms(broyden)= 0.65060E-02 rms(prec ) = 0.10080E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7425 4.5897 2.5750 2.2996 1.1724 1.1724 1.0646 0.9205 0.9441 0.9441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.07733523 -Hartree energ DENC = -2954.45849539 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53385167 PAW double counting = 5746.37237787 -5684.93473159 entropy T*S EENTRO = 0.02500941 eigenvalues EBANDS = -561.49568642 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24518802 eV energy without entropy = -90.27019744 energy(sigma->0) = -90.25352449 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2509833E-02 (-0.6522600E-04) number of electron 50.0000056 magnetization augmentation part 2.0452271 magnetization Broyden mixing: rms(total) = 0.31836E-02 rms(broyden)= 0.31806E-02 rms(prec ) = 0.54177E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8017 5.2910 2.6132 2.2583 1.6025 1.1597 1.1597 0.9655 0.9655 1.0008 1.0008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.07733523 -Hartree energ DENC = -2954.88344347 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53952846 PAW double counting = 5745.91597644 -5684.48024330 entropy T*S EENTRO = 0.02519605 eigenvalues EBANDS = -561.07719845 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24769786 eV energy without entropy = -90.27289391 energy(sigma->0) = -90.25609654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1778191E-02 (-0.4105771E-04) number of electron 50.0000056 magnetization augmentation part 2.0466207 magnetization Broyden mixing: rms(total) = 0.28924E-02 rms(broyden)= 0.28905E-02 rms(prec ) = 0.40921E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8883 5.9368 3.0374 2.5974 1.7505 1.2610 1.1614 1.1614 0.9444 0.9444 0.9884 0.9884 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.07733523 -Hartree energ DENC = -2954.77855769 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52350050 PAW double counting = 5743.89568119 -5682.45688489 entropy T*S EENTRO = 0.02527221 eigenvalues EBANDS = -561.17097380 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24947605 eV energy without entropy = -90.27474826 energy(sigma->0) = -90.25790012 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.7082745E-03 (-0.8244712E-05) number of electron 50.0000056 magnetization augmentation part 2.0463029 magnetization Broyden mixing: rms(total) = 0.19294E-02 rms(broyden)= 0.19292E-02 rms(prec ) = 0.25166E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9402 6.5875 3.1992 2.4277 2.3155 1.5586 1.0107 1.0107 1.1514 1.1514 1.0688 0.9006 0.9006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.07733523 -Hartree energ DENC = -2954.92156749 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52812237 PAW double counting = 5746.62568928 -5685.18865195 entropy T*S EENTRO = 0.02526545 eigenvalues EBANDS = -561.03152841 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25018432 eV energy without entropy = -90.27544977 energy(sigma->0) = -90.25860614 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3600686E-03 (-0.9694262E-05) number of electron 50.0000056 magnetization augmentation part 2.0458510 magnetization Broyden mixing: rms(total) = 0.84031E-03 rms(broyden)= 0.83881E-03 rms(prec ) = 0.11498E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9143 6.9643 3.6717 2.4923 2.3287 1.0177 1.0177 1.2185 1.2185 1.0872 1.0872 0.9333 0.9244 0.9244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.07733523 -Hartree energ DENC = -2954.88640865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52582870 PAW double counting = 5747.51609887 -5686.07938881 entropy T*S EENTRO = 0.02521407 eigenvalues EBANDS = -561.06437500 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25054439 eV energy without entropy = -90.27575846 energy(sigma->0) = -90.25894908 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.6767335E-04 (-0.8416653E-06) number of electron 50.0000056 magnetization augmentation part 2.0459587 magnetization Broyden mixing: rms(total) = 0.54976E-03 rms(broyden)= 0.54961E-03 rms(prec ) = 0.75356E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9451 7.3309 3.8034 2.4495 2.4495 1.5173 1.3086 1.3086 1.0248 1.0248 1.0965 1.0965 0.9412 0.9401 0.9401 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.07733523 -Hartree energ DENC = -2954.85206786 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52389817 PAW double counting = 5746.95399234 -5685.51686946 entropy T*S EENTRO = 0.02521862 eigenvalues EBANDS = -561.09727029 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25061206 eV energy without entropy = -90.27583068 energy(sigma->0) = -90.25901827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.8369701E-04 (-0.1237847E-05) number of electron 50.0000056 magnetization augmentation part 2.0460867 magnetization Broyden mixing: rms(total) = 0.34425E-03 rms(broyden)= 0.34400E-03 rms(prec ) = 0.46955E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9789 7.6355 4.3018 2.5819 2.5819 1.8657 1.5436 1.0603 1.0603 0.9909 0.9909 1.1520 1.1520 0.9365 0.9155 0.9155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.07733523 -Hartree energ DENC = -2954.83675369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52342788 PAW double counting = 5746.58726679 -5685.14987625 entropy T*S EENTRO = 0.02522788 eigenvalues EBANDS = -561.11247479 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25069576 eV energy without entropy = -90.27592364 energy(sigma->0) = -90.25910505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.3441155E-04 (-0.4864921E-06) number of electron 50.0000056 magnetization augmentation part 2.0460647 magnetization Broyden mixing: rms(total) = 0.20319E-03 rms(broyden)= 0.20308E-03 rms(prec ) = 0.27412E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9865 7.7996 4.5651 2.7506 2.4838 2.0831 1.7435 1.2042 1.2042 1.0065 1.0065 1.1291 1.1291 0.9585 0.9585 0.9019 0.8597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.07733523 -Hartree energ DENC = -2954.84480303 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52405845 PAW double counting = 5746.61406908 -5685.17691437 entropy T*S EENTRO = 0.02523302 eigenvalues EBANDS = -561.10485974 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25073017 eV energy without entropy = -90.27596319 energy(sigma->0) = -90.25914118 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1025284E-04 (-0.2193280E-06) number of electron 50.0000056 magnetization augmentation part 2.0460259 magnetization Broyden mixing: rms(total) = 0.11311E-03 rms(broyden)= 0.11294E-03 rms(prec ) = 0.15426E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9354 7.8015 4.7135 2.8088 2.5113 2.0388 1.6155 1.2160 1.2160 1.0074 1.0074 1.1488 1.1488 0.9311 0.9311 0.9586 0.9586 0.8880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.07733523 -Hartree energ DENC = -2954.85211819 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52444139 PAW double counting = 5746.65345241 -5685.21641629 entropy T*S EENTRO = 0.02522880 eigenvalues EBANDS = -561.09781496 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25074042 eV energy without entropy = -90.27596922 energy(sigma->0) = -90.25915002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2913767E-05 (-0.7081697E-07) number of electron 50.0000056 magnetization augmentation part 2.0460259 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 983.07733523 -Hartree energ DENC = -2954.85112348 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52436348 PAW double counting = 5746.64868791 -5685.21162455 entropy T*S EENTRO = 0.02522659 eigenvalues EBANDS = -561.09875970 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25074334 eV energy without entropy = -90.27596992 energy(sigma->0) = -90.25915220 -------------------------------------------------------------------------------------------------------- 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 -79.6624 2 -79.5420 3 -79.6725 4 -79.7470 5 -93.1491 6 -93.0282 7 -93.0093 8 -92.5296 9 -39.7141 10 -39.6932 11 -39.6365 12 -39.6112 13 -39.4932 14 -39.5373 15 -39.5077 16 -39.2898 17 -39.4920 18 -43.9934 E-fermi : -5.6925 XC(G=0): -2.6348 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2928 2.00000 2 -23.9976 2.00000 3 -23.5982 2.00000 4 -23.2969 2.00000 5 -14.0662 2.00000 6 -13.4065 2.00000 7 -12.5637 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-.126E+02 0.349E+02 0.309E+02 0.212E-02 -.723E-03 -.116E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68328 2.32042 4.80493 -0.048056 -0.040053 0.039282 5.30407 4.76015 3.87211 -0.107705 0.133422 -0.069202 3.28667 3.70353 6.66610 -0.008808 -0.053743 0.006930 3.15675 6.17667 5.84543 0.005905 0.866817 -0.137132 3.30540 2.37595 5.69638 -0.058688 0.145164 0.156386 5.90668 3.31807 4.34037 -0.055971 0.082224 -0.011678 2.72470 5.18540 7.08141 -0.138320 -0.195603 0.311370 5.28014 6.40981 3.89184 0.233251 0.104381 -0.072998 3.28081 1.19407 6.59794 0.013085 -0.080203 -0.063263 2.12978 2.40084 4.77914 0.028575 -0.018764 0.006337 6.57928 2.67909 3.18436 0.038388 -0.062338 -0.025600 6.82845 3.52546 5.48898 0.075717 -0.020014 0.047107 1.23719 5.14520 7.20733 0.045694 -0.031350 0.055494 3.38031 5.60859 8.35427 -0.058777 -0.075370 -0.029938 3.90869 6.94837 3.71305 0.053191 -0.001197 -0.124077 6.08905 6.89485 2.73884 0.125333 -0.017311 -0.085882 5.93037 6.92296 5.14316 -0.125950 -0.017653 -0.064880 3.08925 7.15574 5.90494 -0.016864 -0.718409 0.061743 ----------------------------------------------------------------------------------- total drift: 0.010907 0.006049 -0.004309 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2507433383 eV energy without entropy= -90.2759699240 energy(sigma->0) = -90.25915220 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.970 0.005 4.213 2 1.232 2.981 0.005 4.217 3 1.233 2.981 0.004 4.218 4 1.244 2.953 0.010 4.207 5 0.671 0.955 0.306 1.933 6 0.672 0.962 0.311 1.945 7 0.673 0.965 0.307 1.944 8 0.686 0.972 0.205 1.863 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.152 0.001 0.000 0.153 16 0.152 0.001 0.000 0.153 17 0.150 0.001 0.000 0.151 18 0.149 0.005 0.000 0.155 -------------------------------------------------- tot 9.16 15.75 1.15 26.07 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 161.397 User time (sec): 160.585 System time (sec): 0.812 Elapsed time (sec): 161.583 Maximum memory used (kb): 891716. Average memory used (kb): N/A Minor page faults: 133432 Major page faults: 0 Voluntary context switches: 3207