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 2024.09.20 02:52:16 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 = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 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 N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 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 = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 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 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (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 0.301 0.755 0.540- 6 1.57 5 1.57 4 1.58 3 1.83 2 0.318 0.395 0.513- 8 1.59 10 1.60 7 1.64 11 1.69 3 2.08 3 0.383 0.592 0.528- 9 1.38 1 1.83 2 2.08 4 0.316 0.827 0.400- 1 1.58 5 0.380 0.833 0.652- 1 1.57 6 0.149 0.744 0.577- 1 1.57 7 0.198 0.472 0.594- 2 1.64 8 0.365 0.290 0.623- 2 1.59 9 0.514 0.628 0.506- 3 1.38 10 0.227 0.330 0.399- 2 1.60 11 0.454 0.400 0.413- 2 1.69 12 0.619 0.307 0.501- 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) 0.301308780 0.755426990 0.539783170 0.318081230 0.394941990 0.513470520 0.383360690 0.591938980 0.528200750 0.315659860 0.827143040 0.400211680 0.379980260 0.832802750 0.652136740 0.149275560 0.744207810 0.577069280 0.197593970 0.471708260 0.594336610 0.365400100 0.289983980 0.622815680 0.514463000 0.628121060 0.505660430 0.226514160 0.329763450 0.399246120 0.453874020 0.399861810 0.413257750 0.618892090 0.306851700 0.501082010 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 ---------------------------------------------------------------------------------------- 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= 45 number of dos NEDOS = 301 number of ions NIONS = 12 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 2395 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 = 2 1 9 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 = 627.1 eV augmentation charge cutoff NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps EDIFF = 0.1E-04 stopping-criterion for ELM LREAL = T real-space projection NLSPLINE = F spline interpolate recip. space projectors LCOMPAT= F compatible to vasp.4.4 GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6 LMAXPAW = -100 max onsite density LMAXMIX = 2 max onsite mixed and CHGCAR VOSKOWN= 1 Vosko Wilk Nusair interpolation ROPT = -0.00050 -0.00050 -0.00050 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 = 28.09 14.00 19.00 Ionic Valenz ZVAL = 4.00 5.00 7.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.75 0.72 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 76.0000 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 = 0.56E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 83.33 562.36 Fermi-wavevector in a.u.,A,eV,Ry = 0.693446 1.310423 6.542599 0.480867 Thomas-Fermi vector in A = 1.775662 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 7 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) 0.30130878 0.75542699 0.53978317 0.31808123 0.39494199 0.51347052 0.38336069 0.59193898 0.52820075 0.31565986 0.82714304 0.40021168 0.37998026 0.83280275 0.65213674 0.14927556 0.74420781 0.57706928 0.19759397 0.47170826 0.59433661 0.36540010 0.28998398 0.62281568 0.51446300 0.62812106 0.50566043 0.22651416 0.32976345 0.39924612 0.45387402 0.39986181 0.41325775 0.61889209 0.30685170 0.50108201 position of ions in cartesian coordinates (Angst): 3.01308780 7.55426990 5.39783170 3.18081230 3.94941990 5.13470520 3.83360690 5.91938980 5.28200750 3.15659860 8.27143040 4.00211680 3.79980260 8.32802750 6.52136740 1.49275560 7.44207810 5.77069280 1.97593970 4.71708260 5.94336610 3.65400100 2.89983980 6.22815680 5.14463000 6.28121060 5.05660430 2.26514160 3.29763450 3.99246120 4.53874020 3.99861810 4.13257750 6.18892090 3.06851700 5.01082010 -------------------------------------------------------------------------------------------------------- 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 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. 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 76.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 2282 Maximum index for augmentation-charges 4056 (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 : 904 total energy-change (2. order) : 0.7949438E+03 (-0.2587725E+04) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7234.80867945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02433708 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00180867 eigenvalues EBANDS = -449.23152950 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 794.94378101 eV energy without entropy = 794.94558968 energy(sigma->0) = 794.94438390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6919388E+03 (-0.6725033E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7234.80867945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02433708 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00820306 eigenvalues EBANDS = -1141.18038231 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 103.00493994 eV energy without entropy = 102.99673687 energy(sigma->0) = 103.00220558 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 823 total energy-change (2. order) :-0.1639618E+03 (-0.1633932E+03) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7234.80867945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02433708 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00145688 eigenvalues EBANDS = -1305.13542811 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.95685205 eV energy without entropy = -60.95830893 energy(sigma->0) = -60.95733767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.4673074E+01 (-0.4659703E+01) number of electron 76.0000000 magnetization augmentation part 76.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7234.80867945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02433708 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01162202 eigenvalues EBANDS = -1309.81866703 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.62992584 eV energy without entropy = -65.64154785 energy(sigma->0) = -65.63379984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 902 total energy-change (2. order) :-0.7094390E-01 (-0.7084540E-01) number of electron 76.0000012 magnetization augmentation part 12.0988468 magnetization Broyden mixing: rms(total) = 0.20636E+01 rms(broyden)= 0.20595E+01 rms(prec ) = 0.26207E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7234.80867945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.02433708 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01160273 eigenvalues EBANDS = -1309.88959164 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.70086973 eV energy without entropy = -65.71247246 energy(sigma->0) = -65.70473731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.2069327E+00 (-0.1274293E+02) number of electron 75.9999956 magnetization augmentation part 10.9743040 magnetization Broyden mixing: rms(total) = 0.21515E+01 rms(broyden)= 0.21420E+01 rms(prec ) = 0.27341E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4813 0.4813 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7334.74883526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.98917903 PAW double counting = 6485.12954243 -6500.12502192 entropy T*S EENTRO = 0.05322220 eigenvalues EBANDS = -1213.67212016 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -65.49393699 eV energy without entropy = -65.54715920 energy(sigma->0) = -65.51167773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.6439760E+01 (-0.1724573E+01) number of electron 75.9999993 magnetization augmentation part 11.2044104 magnetization Broyden mixing: rms(total) = 0.84213E+00 rms(broyden)= 0.83412E+00 rms(prec ) = 0.10075E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7847 1.1454 0.4241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7331.51680687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.68016686 PAW double counting = 6946.97893447 -6960.93753890 entropy T*S EENTRO = 0.04095856 eigenvalues EBANDS = -1211.17998752 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.05417671 eV energy without entropy = -59.09513527 energy(sigma->0) = -59.06782956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 827 total energy-change (2. order) :-0.6838105E+00 (-0.1320060E+01) number of electron 75.9999986 magnetization augmentation part 11.0764632 magnetization Broyden mixing: rms(total) = 0.12118E+01 rms(broyden)= 0.12076E+01 rms(prec ) = 0.17310E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7135 1.1888 0.6711 0.2806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7335.45200245 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.05150301 PAW double counting = 7773.94191403 -7787.09383415 entropy T*S EENTRO = -0.14665783 eigenvalues EBANDS = -1208.91900648 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.73798720 eV energy without entropy = -59.59132937 energy(sigma->0) = -59.68910125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) : 0.1272853E+00 (-0.1170564E+01) number of electron 76.0000009 magnetization augmentation part 11.2996512 magnetization Broyden mixing: rms(total) = 0.91881E+00 rms(broyden)= 0.91244E+00 rms(prec ) = 0.13785E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7918 1.7166 0.6055 0.6055 0.2393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7338.79391687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.13425872 PAW double counting = 8033.69881974 -8046.56781959 entropy T*S EENTRO = 0.01217636 eigenvalues EBANDS = -1205.97431694 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.61070191 eV energy without entropy = -59.62287826 energy(sigma->0) = -59.61476069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.3347298E+00 (-0.1106855E+01) number of electron 75.9999970 magnetization augmentation part 11.0184868 magnetization Broyden mixing: rms(total) = 0.10062E+01 rms(broyden)= 0.99264E+00 rms(prec ) = 0.13296E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7753 1.8806 0.9802 0.3890 0.3890 0.2376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7343.73805508 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.52624833 PAW double counting = 8455.91972384 -8468.54004901 entropy T*S EENTRO = 0.06563340 eigenvalues EBANDS = -1201.38957025 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.27597207 eV energy without entropy = -59.34160548 energy(sigma->0) = -59.29784987 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 992 total energy-change (2. order) :-0.1302367E+00 (-0.1422450E+01) number of electron 76.0000007 magnetization augmentation part 11.2964146 magnetization Broyden mixing: rms(total) = 0.87743E+00 rms(broyden)= 0.86586E+00 rms(prec ) = 0.13212E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8593 2.2591 0.9713 0.8615 0.4239 0.4239 0.2161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7343.69799128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.53741041 PAW double counting = 8656.23059075 -8668.52523727 entropy T*S EENTRO = 0.01540487 eigenvalues EBANDS = -1201.84648296 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40620878 eV energy without entropy = -59.42161365 energy(sigma->0) = -59.41134374 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) : 0.4937495E+00 (-0.1066853E+00) number of electron 75.9999995 magnetization augmentation part 11.1962313 magnetization Broyden mixing: rms(total) = 0.41987E+00 rms(broyden)= 0.41878E+00 rms(prec ) = 0.64606E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8037 2.2622 1.0497 0.7689 0.5536 0.4287 0.3430 0.2198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7346.60723117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.72521665 PAW double counting = 8838.54603919 -8850.72441884 entropy T*S EENTRO = 0.05628886 eigenvalues EBANDS = -1198.78845066 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.91245928 eV energy without entropy = -58.96874814 energy(sigma->0) = -58.93122223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.3383870E-01 (-0.3877268E-01) number of electron 75.9999985 magnetization augmentation part 11.1264373 magnetization Broyden mixing: rms(total) = 0.19461E+00 rms(broyden)= 0.18955E+00 rms(prec ) = 0.23330E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8897 2.0928 1.5277 0.9656 0.7726 0.7726 0.3833 0.3833 0.2196 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7346.28810219 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.71492790 PAW double counting = 8837.97426381 -8850.11592285 entropy T*S EENTRO = 0.00459469 eigenvalues EBANDS = -1199.04847862 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.87862058 eV energy without entropy = -58.88321526 energy(sigma->0) = -58.88015214 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 966 total energy-change (2. order) :-0.2272733E+00 (-0.2168299E+00) number of electron 76.0000005 magnetization augmentation part 11.2633795 magnetization Broyden mixing: rms(total) = 0.77793E+00 rms(broyden)= 0.77489E+00 rms(prec ) = 0.11861E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9000 2.0661 2.0661 0.8333 0.8333 0.6754 0.6754 0.3651 0.3651 0.2201 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7345.94737990 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.65313781 PAW double counting = 8784.43989743 -8796.54282108 entropy T*S EENTRO = 0.06746077 eigenvalues EBANDS = -1199.65628557 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.10589386 eV energy without entropy = -59.17335463 energy(sigma->0) = -59.12838078 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 871 total energy-change (2. order) : 0.2491522E+00 (-0.4399232E-01) number of electron 75.9999995 magnetization augmentation part 11.1927249 magnetization Broyden mixing: rms(total) = 0.29867E+00 rms(broyden)= 0.29777E+00 rms(prec ) = 0.44308E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8673 2.1655 2.1655 0.7903 0.7903 0.7263 0.7263 0.2201 0.3622 0.3622 0.3645 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7345.75132727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.70115073 PAW double counting = 8781.81597275 -8793.89689023 entropy T*S EENTRO = 0.00310465 eigenvalues EBANDS = -1199.60884899 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.85674167 eV energy without entropy = -58.85984633 energy(sigma->0) = -58.85777656 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) :-0.1563904E-01 (-0.3230455E-02) number of electron 75.9999993 magnetization augmentation part 11.1706425 magnetization Broyden mixing: rms(total) = 0.15046E+00 rms(broyden)= 0.14952E+00 rms(prec ) = 0.20216E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8925 2.4113 1.8572 1.0041 1.0041 1.0049 0.5264 0.5264 0.5233 0.2201 0.3696 0.3696 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7345.70473160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68741207 PAW double counting = 8779.52316819 -8791.58642463 entropy T*S EENTRO = -0.02142278 eigenvalues EBANDS = -1199.65047864 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.87238071 eV energy without entropy = -58.85095794 energy(sigma->0) = -58.86523979 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 790 total energy-change (2. order) :-0.2212283E-01 (-0.1755497E-02) number of electron 75.9999994 magnetization augmentation part 11.1777228 magnetization Broyden mixing: rms(total) = 0.20162E+00 rms(broyden)= 0.20127E+00 rms(prec ) = 0.31134E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8899 2.5802 1.8897 1.2161 0.9582 0.9582 0.5803 0.5803 0.2201 0.4776 0.4776 0.3701 0.3701 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7345.93899621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68536876 PAW double counting = 8785.69200400 -8797.74169730 entropy T*S EENTRO = 0.00525467 eigenvalues EBANDS = -1199.47653416 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.89450355 eV energy without entropy = -58.89975822 energy(sigma->0) = -58.89625510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.6926982E-03 (-0.5396795E-02) number of electron 75.9999990 magnetization augmentation part 11.1486499 magnetization Broyden mixing: rms(total) = 0.46005E-01 rms(broyden)= 0.43463E-01 rms(prec ) = 0.58443E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8970 2.6359 1.7113 1.3288 1.0842 1.0842 0.6701 0.6701 0.2201 0.5518 0.3700 0.3700 0.4820 0.4820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7345.76447148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.68170199 PAW double counting = 8780.55885073 -8792.59790836 entropy T*S EENTRO = -0.02850170 eigenvalues EBANDS = -1199.62496411 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.89519624 eV energy without entropy = -58.86669455 energy(sigma->0) = -58.88569568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 817 total energy-change (2. order) :-0.9400794E-02 (-0.3270654E-03) number of electron 75.9999991 magnetization augmentation part 11.1552496 magnetization Broyden mixing: rms(total) = 0.31263E-01 rms(broyden)= 0.31046E-01 rms(prec ) = 0.47624E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9200 2.6790 1.7234 1.7234 1.1312 1.1312 0.7537 0.7537 0.5454 0.5454 0.2201 0.3693 0.3693 0.4676 0.4676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7345.77453737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67449500 PAW double counting = 8782.35961745 -8794.39849848 entropy T*S EENTRO = -0.01822847 eigenvalues EBANDS = -1199.62754184 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.90459704 eV energy without entropy = -58.88636856 energy(sigma->0) = -58.89852088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) :-0.2563945E-02 (-0.1864912E-03) number of electron 75.9999990 magnetization augmentation part 11.1499122 magnetization Broyden mixing: rms(total) = 0.18298E-01 rms(broyden)= 0.18057E-01 rms(prec ) = 0.25346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9801 2.8629 2.0742 2.0742 1.1774 1.0986 0.9751 0.7371 0.7371 0.5358 0.5358 0.2201 0.3693 0.3693 0.4671 0.4671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7345.72590339 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67319741 PAW double counting = 8782.76644209 -8794.80840241 entropy T*S EENTRO = -0.02352145 eigenvalues EBANDS = -1199.66906993 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.90716098 eV energy without entropy = -58.88363953 energy(sigma->0) = -58.89932050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) :-0.4705004E-02 (-0.1764196E-02) number of electron 75.9999988 magnetization augmentation part 11.1337651 magnetization Broyden mixing: rms(total) = 0.12925E+00 rms(broyden)= 0.12895E+00 rms(prec ) = 0.19905E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0480 3.3064 2.5359 1.9431 1.9431 0.8796 0.8796 0.8924 0.8924 0.5537 0.5537 0.2201 0.5496 0.3700 0.3700 0.4390 0.4390 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7345.68998294 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67355171 PAW double counting = 8785.28896563 -8797.33711914 entropy T*S EENTRO = -0.03447045 eigenvalues EBANDS = -1199.69290748 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.91186599 eV energy without entropy = -58.87739554 energy(sigma->0) = -58.90037584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.4573494E-02 (-0.1842220E-02) number of electron 75.9999990 magnetization augmentation part 11.1501601 magnetization Broyden mixing: rms(total) = 0.14891E-01 rms(broyden)= 0.12952E-01 rms(prec ) = 0.15866E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0907 3.9557 2.6012 2.0015 2.0015 0.8789 0.8789 1.0070 1.0070 0.5591 0.5591 0.2201 0.6464 0.5945 0.3699 0.3699 0.4456 0.4456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7345.75130149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.67256827 PAW double counting = 8786.63217808 -8798.68566992 entropy T*S EENTRO = -0.01674348 eigenvalues EBANDS = -1199.63842063 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.90729249 eV energy without entropy = -58.89054901 energy(sigma->0) = -58.90171133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 867 total energy-change (2. order) :-0.2815550E-02 (-0.3859354E-04) number of electron 75.9999990 magnetization augmentation part 11.1498580 magnetization Broyden mixing: rms(total) = 0.58951E-02 rms(broyden)= 0.56353E-02 rms(prec ) = 0.83778E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1211 4.4058 2.5817 2.0708 2.0708 1.2798 0.9220 0.9220 0.8717 0.7853 0.7853 0.5553 0.5553 0.2201 0.5364 0.3699 0.3699 0.4388 0.4388 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7345.71226662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66968495 PAW double counting = 8785.05835069 -8797.11251310 entropy T*S EENTRO = -0.02032270 eigenvalues EBANDS = -1199.67313795 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.91010804 eV energy without entropy = -58.88978534 energy(sigma->0) = -58.90333381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 763 total energy-change (2. order) :-0.4286328E-03 (-0.8779861E-05) number of electron 75.9999990 magnetization augmentation part 11.1506133 magnetization Broyden mixing: rms(total) = 0.22658E-02 rms(broyden)= 0.21709E-02 rms(prec ) = 0.33015E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1929 5.7428 2.5648 2.1163 2.1163 1.1557 1.1557 1.0144 0.9006 0.9006 0.7539 0.7539 0.5554 0.5554 0.2201 0.5410 0.3699 0.3699 0.4396 0.4396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7345.72290321 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66961891 PAW double counting = 8785.48557834 -8797.54055441 entropy T*S EENTRO = -0.01919107 eigenvalues EBANDS = -1199.66318192 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.91053667 eV energy without entropy = -58.89134561 energy(sigma->0) = -58.90413965 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) :-0.1837321E-03 (-0.1149752E-04) number of electron 75.9999990 magnetization augmentation part 11.1518839 magnetization Broyden mixing: rms(total) = 0.11307E-01 rms(broyden)= 0.11278E-01 rms(prec ) = 0.17365E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2466 6.3727 2.7615 2.3836 1.8366 1.8366 1.3136 0.9162 0.9162 0.8909 0.7523 0.7523 0.7038 0.5551 0.5551 0.2201 0.5470 0.3699 0.3699 0.4398 0.4398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7345.72520727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66929663 PAW double counting = 8785.75677614 -8797.81224892 entropy T*S EENTRO = -0.01821985 eigenvalues EBANDS = -1199.66121383 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.91072041 eV energy without entropy = -58.89250056 energy(sigma->0) = -58.90464713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 606 total energy-change (2. order) :-0.6102050E-04 (-0.2751263E-04) number of electron 75.9999990 magnetization augmentation part 11.1498702 magnetization Broyden mixing: rms(total) = 0.37076E-02 rms(broyden)= 0.35992E-02 rms(prec ) = 0.54980E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2660 6.8159 3.0023 2.5287 1.9136 1.9136 0.9248 0.9248 1.0415 1.0415 0.8136 0.8136 0.8487 0.5550 0.5550 0.2201 0.3699 0.3699 0.4396 0.4396 0.5272 0.5272 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7345.72548808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66956479 PAW double counting = 8786.29622603 -8798.35189610 entropy T*S EENTRO = -0.01973617 eigenvalues EBANDS = -1199.65954858 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.91078143 eV energy without entropy = -58.89104526 energy(sigma->0) = -58.90420270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 603 total energy-change (2. order) :-0.8028036E-04 (-0.1003640E-05) number of electron 75.9999990 magnetization augmentation part 11.1495995 magnetization Broyden mixing: rms(total) = 0.56971E-02 rms(broyden)= 0.56880E-02 rms(prec ) = 0.87662E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2974 7.2339 3.2374 2.5774 1.8224 1.8224 1.3185 1.3185 0.9969 0.9265 0.9265 0.8328 0.8328 0.7210 0.5551 0.5551 0.2201 0.3699 0.3699 0.4397 0.4397 0.5449 0.4818 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7345.72740902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66951527 PAW double counting = 8786.15656731 -8798.21225931 entropy T*S EENTRO = -0.02004207 eigenvalues EBANDS = -1199.65733057 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.91086171 eV energy without entropy = -58.89081964 energy(sigma->0) = -58.90418102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 523 total energy-change (2. order) :-0.1116991E-04 (-0.8672941E-05) number of electron 75.9999990 magnetization augmentation part 11.1507471 magnetization Broyden mixing: rms(total) = 0.30570E-02 rms(broyden)= 0.30107E-02 rms(prec ) = 0.46352E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3371 7.4695 3.6907 2.4235 2.2378 1.6634 1.5807 1.5807 0.9460 0.9460 0.9954 0.9519 0.7994 0.7994 0.5550 0.5550 0.2201 0.7018 0.3699 0.3699 0.4398 0.4398 0.5459 0.4707 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7345.73082468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66934377 PAW double counting = 8785.91763291 -8797.97312183 entropy T*S EENTRO = -0.01903196 eigenvalues EBANDS = -1199.65496778 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.91087288 eV energy without entropy = -58.89184091 energy(sigma->0) = -58.90452889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 551 total energy-change (2. order) :-0.2211779E-04 (-0.4247586E-06) number of electron 75.9999990 magnetization augmentation part 11.1509148 magnetization Broyden mixing: rms(total) = 0.38542E-02 rms(broyden)= 0.38485E-02 rms(prec ) = 0.59365E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3525 7.5850 3.4869 2.8765 2.6163 1.7886 1.7886 1.1103 1.1103 1.0679 0.9250 0.9250 0.8337 0.8337 0.2201 0.5551 0.5551 0.7738 0.7738 0.3699 0.3699 0.4398 0.4398 0.5433 0.4708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7345.72831929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66919565 PAW double counting = 8785.72662741 -8797.78185543 entropy T*S EENTRO = -0.01908232 eigenvalues EBANDS = -1199.65755770 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.91089500 eV energy without entropy = -58.89181268 energy(sigma->0) = -58.90453422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 481 total energy-change (2. order) :-0.3388612E-05 (-0.2732848E-05) number of electron 75.9999990 magnetization augmentation part 11.1509148 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1731.14759290 -Hartree energ DENC = -7345.72482490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66915415 PAW double counting = 8785.66425861 -8797.71927929 entropy T*S EENTRO = -0.01979940 eigenvalues EBANDS = -1199.66050423 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -58.91089838 eV energy without entropy = -58.89109899 energy(sigma->0) = -58.90429859 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 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because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 20.07864 20.07864 20.07864 Ewald 796.26494 2390.16668 -1455.28891 -187.91832 138.79388 -241.12349 Hartree 2509.40236 4221.60772 614.79883 -182.00683 123.98542 -177.43716 E(xc) -406.81812 -407.40930 -407.98819 0.21855 0.08123 -0.33938 Local -4362.73313 -7728.32233 -254.41311 374.06853 -268.64283 418.34938 n-local -301.88489 -311.85747 -304.12939 -2.06869 -1.13057 1.96189 augment 146.66625 155.01719 151.19043 0.27306 1.19954 -0.70653 Kinetic 1588.46122 1647.97854 1624.57056 -2.50431 5.72251 -0.50227 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.5627309 -12.7403425 -11.1811387 0.0620056 0.0091738 0.2024333 in kB -16.9233680 -20.4122880 -17.9141669 0.0993440 0.0146980 0.3243340 external PRESSURE = -18.4166076 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- 0.266E+02 -.394E+02 -.653E+01 -.275E+02 0.412E+02 0.674E+01 0.723E+00 -.180E+01 -.178E+00 -.503E-02 0.104E-01 0.606E-03 0.287E+02 0.221E+02 -.343E+01 -.325E+02 -.290E+02 0.409E+01 0.383E+01 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-.187E-02 -.188E+03 0.729E+02 0.342E+03 0.219E+03 -.721E+02 -.367E+03 -.306E+02 -.759E+00 0.248E+02 0.282E-01 -.274E-01 0.439E-02 -.326E+03 0.158E+03 -.225E+02 0.329E+03 -.159E+03 0.231E+02 -.255E+01 0.146E+01 -.608E+00 0.851E-02 -.770E-02 0.168E-02 ----------------------------------------------------------------------------------------------- -.649E+01 -.331E+01 0.146E+00 -.114E-12 0.114E-12 -.284E-13 0.646E+01 0.335E+01 -.170E+00 0.601E-01 -.393E-01 0.390E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.01309 7.55427 5.39783 -0.172720 0.014671 0.036477 3.18081 3.94942 5.13471 0.068124 0.140054 -0.145928 3.83361 5.91939 5.28201 -0.063395 0.051477 0.030983 3.15660 8.27143 4.00212 0.137919 -0.048944 -0.108392 3.79980 8.32803 6.52137 0.101433 -0.004092 0.064710 1.49276 7.44208 5.77069 -0.057692 -0.138453 0.030821 1.97594 4.71708 5.94337 0.099349 -0.053572 -0.101774 3.65400 2.89984 6.22816 0.065341 0.158746 0.021618 5.14463 6.28121 5.05660 -0.022660 -0.169089 0.020951 2.26514 3.29763 3.99246 -0.056186 0.034442 0.039402 4.53874 3.99862 4.13258 -0.103304 0.031522 0.184865 6.18892 3.06852 5.01082 0.003790 -0.016763 -0.073733 ----------------------------------------------------------------------------------- total drift: 0.020894 0.000854 -0.020597 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -58.9108983841 eV energy without entropy= -58.8910989880 energy(sigma->0) = -58.90429859 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 1.1 % volume of typ 2: 0.2 % volume of typ 3: 1.4 % total charge # of ion s p d tot ------------------------------------------ 1 0.629 0.947 0.500 2.076 2 0.591 0.883 0.492 1.966 3 1.051 1.882 0.026 2.959 4 1.477 3.744 0.006 5.228 5 1.477 3.744 0.006 5.228 6 1.477 3.746 0.007 5.229 7 1.476 3.739 0.005 5.221 8 1.475 3.749 0.006 5.230 9 1.498 3.623 0.014 5.135 10 1.474 3.749 0.006 5.229 11 1.488 3.680 0.005 5.173 12 1.502 3.529 0.000 5.031 -------------------------------------------------- tot 15.62 37.02 1.07 53.71 total amount of memory used by VASP MPI-rank0 241667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1619. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 36. kBytes wavefun : 105292. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 200.595 User time (sec): 199.447 System time (sec): 1.148 Elapsed time (sec): 200.651 Maximum memory used (kb): 914144. Average memory used (kb): N/A Minor page faults: 217213 Major page faults: 0 Voluntary context switches: 3250