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 2024.09.19 23:59:28 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 0.305 0.747 0.542- 6 1.58 5 1.58 4 1.59 3 1.73 2 0.296 0.419 0.538- 10 1.57 7 1.58 8 1.62 3 1.76 3 0.360 0.583 0.528- 9 1.45 1 1.73 2 1.76 4 0.316 0.834 0.410- 1 1.59 5 0.384 0.834 0.649- 1 1.58 6 0.153 0.743 0.584- 1 1.58 7 0.158 0.448 0.609- 2 1.58 8 0.363 0.303 0.629- 2 1.62 9 0.494 0.610 0.480- 3 1.45 10 0.267 0.347 0.402- 2 1.57 11 0.511 0.373 0.392- 12 1.46 12 0.616 0.332 0.484- 11 1.46 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) 0.305428070 0.746925800 0.542190820 0.295942810 0.418887920 0.538193580 0.360043500 0.583010460 0.528189400 0.316484820 0.833846970 0.409813800 0.384168870 0.834171010 0.648521430 0.153091680 0.743444290 0.584052570 0.157839760 0.448051580 0.609329680 0.362613470 0.302887030 0.628881810 0.494091250 0.610034980 0.480070670 0.267492770 0.346537330 0.401669650 0.510923080 0.372708600 0.392208920 0.616283640 0.332245810 0.484148410 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) 0.30542807 0.74692580 0.54219082 0.29594281 0.41888792 0.53819358 0.36004350 0.58301046 0.52818940 0.31648482 0.83384697 0.40981380 0.38416887 0.83417101 0.64852143 0.15309168 0.74344429 0.58405257 0.15783976 0.44805158 0.60932968 0.36261347 0.30288703 0.62888181 0.49409125 0.61003498 0.48007067 0.26749277 0.34653733 0.40166965 0.51092308 0.37270860 0.39220892 0.61628364 0.33224581 0.48414841 position of ions in cartesian coordinates (Angst): 3.05428070 7.46925800 5.42190820 2.95942810 4.18887920 5.38193580 3.60043500 5.83010460 5.28189400 3.16484820 8.33846970 4.09813800 3.84168870 8.34171010 6.48521430 1.53091680 7.43444290 5.84052570 1.57839760 4.48051580 6.09329680 3.62613470 3.02887030 6.28881810 4.94091250 6.10034980 4.80070670 2.67492770 3.46537330 4.01669650 5.10923080 3.72708600 3.92208920 6.16283640 3.32245810 4.84148410 -------------------------------------------------------------------------------------------------------- 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 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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 2270 Maximum index for augmentation-charges 4058 (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 : 896 total energy-change (2. order) : 0.8050738E+03 (-0.2575475E+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 = 1721.24852374 -Hartree energ DENC = -7225.25855257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.36600617 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00885754 eigenvalues EBANDS = -439.10494561 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 805.07375793 eV energy without entropy = 805.06490039 energy(sigma->0) = 805.07080542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1160 total energy-change (2. order) :-0.6970888E+03 (-0.6799776E+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 = 1721.24852374 -Hartree energ DENC = -7225.25855257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.36600617 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00179076 eigenvalues EBANDS = -1136.18672021 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 107.98491654 eV energy without entropy = 107.98312579 energy(sigma->0) = 107.98431962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.1675131E+03 (-0.1669814E+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 = 1721.24852374 -Hartree energ DENC = -7225.25855257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.36600617 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00145301 eigenvalues EBANDS = -1303.69952308 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.52822407 eV energy without entropy = -59.52967708 energy(sigma->0) = -59.52870841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) :-0.5118304E+01 (-0.5101941E+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 = 1721.24852374 -Hartree energ DENC = -7225.25855257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.36600617 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01176407 eigenvalues EBANDS = -1308.82813807 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.64652800 eV energy without entropy = -64.65829207 energy(sigma->0) = -64.65044936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 854 total energy-change (2. order) :-0.6004973E-01 (-0.5995053E-01) number of electron 75.9999986 magnetization augmentation part 11.8777564 magnetization Broyden mixing: rms(total) = 0.20474E+01 rms(broyden)= 0.20392E+01 rms(prec ) = 0.23398E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1721.24852374 -Hartree energ DENC = -7225.25855257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.36600617 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01176395 eigenvalues EBANDS = -1308.88818767 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.70657773 eV energy without entropy = -64.71834168 energy(sigma->0) = -64.71049905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.5174982E+01 (-0.1776277E+01) number of electron 75.9999985 magnetization augmentation part 11.1916899 magnetization Broyden mixing: rms(total) = 0.10873E+01 rms(broyden)= 0.10866E+01 rms(prec ) = 0.11489E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3486 1.3486 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1721.24852374 -Hartree energ DENC = -7311.74183775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.22658629 PAW double counting = 6492.53625330 -6506.63973675 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1220.90548467 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53159569 eV energy without entropy = -59.54319206 energy(sigma->0) = -59.53546115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 891 total energy-change (2. order) : 0.2635204E+00 (-0.1267469E+00) number of electron 75.9999985 magnetization augmentation part 11.1393507 magnetization Broyden mixing: rms(total) = 0.41783E+00 rms(broyden)= 0.41776E+00 rms(prec ) = 0.45332E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3910 1.1004 1.6817 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1721.24852374 -Hartree energ DENC = -7326.12326293 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.28681239 PAW double counting = 7959.27924432 -7972.32160778 entropy T*S EENTRO = 0.01159630 eigenvalues EBANDS = -1208.38188512 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.26807528 eV energy without entropy = -59.27967159 energy(sigma->0) = -59.27194072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.2561669E-01 (-0.1544096E-01) number of electron 75.9999986 magnetization augmentation part 11.1492421 magnetization Broyden mixing: rms(total) = 0.13670E+00 rms(broyden)= 0.13668E+00 rms(prec ) = 0.15508E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5160 2.3295 1.1093 1.1093 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1721.24852374 -Hartree energ DENC = -7331.30540076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.66828707 PAW double counting = 8691.06019288 -8703.46390079 entropy T*S EENTRO = 0.01160226 eigenvalues EBANDS = -1204.19426679 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.24245859 eV energy without entropy = -59.25406085 energy(sigma->0) = -59.24632601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.4914710E-02 (-0.2226920E-02) number of electron 75.9999985 magnetization augmentation part 11.1458923 magnetization Broyden mixing: rms(total) = 0.35243E-01 rms(broyden)= 0.35172E-01 rms(prec ) = 0.44624E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4197 2.3970 1.3571 1.0472 0.8777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1721.24852374 -Hartree energ DENC = -7335.82673616 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.97020765 PAW double counting = 9007.82677996 -9019.97832472 entropy T*S EENTRO = 0.01196446 eigenvalues EBANDS = -1200.23229202 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.24737330 eV energy without entropy = -59.25933776 energy(sigma->0) = -59.25136145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1347284E-02 (-0.6099204E-03) number of electron 75.9999985 magnetization augmentation part 11.1430063 magnetization Broyden mixing: rms(total) = 0.20023E-01 rms(broyden)= 0.20015E-01 rms(prec ) = 0.27634E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4008 2.4192 1.7091 0.9659 0.9659 0.9442 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1721.24852374 -Hartree energ DENC = -7336.81939784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.01691576 PAW double counting = 9000.16719613 -9012.29833430 entropy T*S EENTRO = 0.01236383 eigenvalues EBANDS = -1199.30849169 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.24872059 eV energy without entropy = -59.26108442 energy(sigma->0) = -59.25284186 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 820 total energy-change (2. order) :-0.1250171E-02 (-0.1348518E-03) number of electron 75.9999985 magnetization augmentation part 11.1442746 magnetization Broyden mixing: rms(total) = 0.78244E-02 rms(broyden)= 0.78162E-02 rms(prec ) = 0.15816E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3941 2.4632 2.0524 0.9887 0.9887 0.8445 1.0270 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1721.24852374 -Hartree energ DENC = -7337.21637497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.02103737 PAW double counting = 8976.42107385 -8988.53922022 entropy T*S EENTRO = 0.01297138 eigenvalues EBANDS = -1198.93048570 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.24997076 eV energy without entropy = -59.26294214 energy(sigma->0) = -59.25429455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 852 total energy-change (2. order) :-0.1245271E-02 (-0.3101214E-04) number of electron 75.9999985 magnetization augmentation part 11.1442133 magnetization Broyden mixing: rms(total) = 0.37407E-02 rms(broyden)= 0.37355E-02 rms(prec ) = 0.10896E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4522 2.7046 2.3284 1.3927 0.9635 0.9635 0.9839 0.8289 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1721.24852374 -Hartree energ DENC = -7337.64784495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03183466 PAW double counting = 8963.80487723 -8975.92115512 entropy T*S EENTRO = 0.01390528 eigenvalues EBANDS = -1198.51386065 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.25121603 eV energy without entropy = -59.26512131 energy(sigma->0) = -59.25585112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.1636080E-02 (-0.4355281E-04) number of electron 75.9999985 magnetization augmentation part 11.1432184 magnetization Broyden mixing: rms(total) = 0.42581E-02 rms(broyden)= 0.42401E-02 rms(prec ) = 0.84586E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3850 2.8654 2.2825 1.4943 0.9317 0.9317 0.9657 0.9205 0.6886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1721.24852374 -Hartree energ DENC = -7338.15937670 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04215854 PAW double counting = 8955.21937357 -8967.33783069 entropy T*S EENTRO = 0.01625933 eigenvalues EBANDS = -1198.01446369 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.25285211 eV energy without entropy = -59.26911144 energy(sigma->0) = -59.25827188 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.6702410E-03 (-0.3941929E-04) number of electron 75.9999985 magnetization augmentation part 11.1427665 magnetization Broyden mixing: rms(total) = 0.59181E-02 rms(broyden)= 0.58826E-02 rms(prec ) = 0.10187E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4243 2.8832 2.4383 1.1276 1.5538 0.9866 0.9866 1.1222 0.9370 0.7835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1721.24852374 -Hartree energ DENC = -7338.29314012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04114506 PAW double counting = 8956.82143049 -8968.93733054 entropy T*S EENTRO = 0.01963747 eigenvalues EBANDS = -1197.88629224 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.25352235 eV energy without entropy = -59.27315981 energy(sigma->0) = -59.26006817 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.5388244E-04 (-0.2391403E-04) number of electron 75.9999985 magnetization augmentation part 11.1434313 magnetization Broyden mixing: rms(total) = 0.51284E-02 rms(broyden)= 0.51065E-02 rms(prec ) = 0.80069E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4116 1.6380 2.9460 2.4084 1.7509 1.1619 0.9874 0.9874 0.9184 0.7776 0.5399 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1721.24852374 -Hartree energ DENC = -7338.28903526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04234670 PAW double counting = 8952.95960306 -8965.07783451 entropy T*S EENTRO = 0.01578736 eigenvalues EBANDS = -1197.88536334 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.25346847 eV energy without entropy = -59.26925583 energy(sigma->0) = -59.25873092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.4336110E-03 (-0.2402839E-04) number of electron 75.9999985 magnetization augmentation part 11.1434442 magnetization Broyden mixing: rms(total) = 0.44354E-02 rms(broyden)= 0.44216E-02 rms(prec ) = 0.71374E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5094 2.5407 3.0202 2.4763 1.8135 1.1754 1.1754 1.0240 0.9530 0.9530 0.7457 0.7267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1721.24852374 -Hartree energ DENC = -7338.36431189 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04459092 PAW double counting = 8956.66014202 -8968.77880412 entropy T*S EENTRO = 0.01432161 eigenvalues EBANDS = -1197.81086815 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.25390208 eV energy without entropy = -59.26822369 energy(sigma->0) = -59.25867595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1010 total energy-change (2. order) :-0.1072458E-02 (-0.1238386E-03) number of electron 75.9999985 magnetization augmentation part 11.1432589 magnetization Broyden mixing: rms(total) = 0.84442E-02 rms(broyden)= 0.84291E-02 rms(prec ) = 0.12072E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3882 2.2704 3.0274 2.4867 1.8340 1.1781 1.1781 1.0244 0.9551 0.9551 0.7422 0.7422 0.2650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1721.24852374 -Hartree energ DENC = -7338.51742043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.05036435 PAW double counting = 8963.09537339 -8975.21559890 entropy T*S EENTRO = 0.01198085 eigenvalues EBANDS = -1197.66070132 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.25497453 eV energy without entropy = -59.26695539 energy(sigma->0) = -59.25896815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) : 0.1109710E-03 (-0.3321129E-04) number of electron 75.9999985 magnetization augmentation part 11.1431814 magnetization Broyden mixing: rms(total) = 0.67726E-02 rms(broyden)= 0.67721E-02 rms(prec ) = 0.95522E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4764 1.7234 1.7234 3.0963 2.6063 1.9083 1.4571 1.4571 0.9492 0.9492 0.9863 0.8006 0.7683 0.7683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1721.24852374 -Hartree energ DENC = -7338.51319063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04766967 PAW double counting = 8962.62316040 -8974.74270224 entropy T*S EENTRO = 0.01261272 eigenvalues EBANDS = -1197.66344101 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.25486356 eV energy without entropy = -59.26747628 energy(sigma->0) = -59.25906780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1031 total energy-change (2. order) :-0.1601307E-03 (-0.8005713E-04) number of electron 75.9999985 magnetization augmentation part 11.1432358 magnetization Broyden mixing: rms(total) = 0.45155E-02 rms(broyden)= 0.44941E-02 rms(prec ) = 0.65686E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5971 4.2484 2.0130 2.0130 2.7931 2.4244 1.5691 1.2186 0.9969 0.9969 0.9475 0.8174 0.8174 0.7521 0.7521 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1721.24852374 -Hartree energ DENC = -7338.55481267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04244612 PAW double counting = 8963.10989984 -8975.22563194 entropy T*S EENTRO = 0.01515831 eigenvalues EBANDS = -1197.62311089 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.25502369 eV energy without entropy = -59.27018201 energy(sigma->0) = -59.26007647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.2748180E-04 (-0.6273254E-04) number of electron 75.9999985 magnetization augmentation part 11.1423799 magnetization Broyden mixing: rms(total) = 0.76931E-02 rms(broyden)= 0.76324E-02 rms(prec ) = 0.11353E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5790 4.8511 2.1178 2.1178 2.7221 2.3809 1.6316 1.1533 1.0286 1.0286 0.8395 0.8395 0.9198 0.8081 0.6232 0.6232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1721.24852374 -Hartree energ DENC = -7338.63416925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03996250 PAW double counting = 8964.51690376 -8976.63003094 entropy T*S EENTRO = 0.02058829 eigenvalues EBANDS = -1197.54933306 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.25505118 eV energy without entropy = -59.27563946 energy(sigma->0) = -59.26191394 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 913 total energy-change (2. order) : 0.8492799E-03 (-0.5582157E-04) number of electron 75.9999986 magnetization augmentation part 11.1388352 magnetization Broyden mixing: rms(total) = 0.24387E-01 rms(broyden)= 0.24259E-01 rms(prec ) = 0.35789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4921 4.8489 2.0468 2.0468 2.7084 2.3916 1.5947 1.1679 1.0279 1.0279 0.8472 0.8472 0.7922 0.7922 0.7872 0.7872 0.1600 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1721.24852374 -Hartree energ DENC = -7338.64779826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03689604 PAW double counting = 8961.06776575 -8973.17958050 entropy T*S EENTRO = 0.03388811 eigenvalues EBANDS = -1197.54640058 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.25420190 eV energy without entropy = -59.28809001 energy(sigma->0) = -59.26549793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.8662128E-04 (-0.2210288E-04) number of electron 75.9999985 magnetization augmentation part 11.1411276 magnetization Broyden mixing: rms(total) = 0.13087E-01 rms(broyden)= 0.13056E-01 rms(prec ) = 0.19439E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4854 5.3562 1.9841 1.9841 2.6488 2.4139 1.6817 0.9797 0.9797 1.0650 0.9791 0.9791 0.9330 0.9330 0.7666 0.7666 0.5318 0.2688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1721.24852374 -Hartree energ DENC = -7338.65977003 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03931679 PAW double counting = 8961.98825738 -8974.10201117 entropy T*S EENTRO = 0.02583702 eigenvalues EBANDS = -1197.52694605 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.25428852 eV energy without entropy = -59.28012554 energy(sigma->0) = -59.26290086 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 751 total energy-change (2. order) :-0.3390190E-03 (-0.4691803E-05) number of electron 75.9999985 magnetization augmentation part 11.1410652 magnetization Broyden mixing: rms(total) = 0.13362E-01 rms(broyden)= 0.13361E-01 rms(prec ) = 0.19754E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5066 5.8879 1.8604 1.8604 2.7251 2.4110 1.8197 1.0662 1.0662 1.1133 1.1133 0.9295 0.9295 0.9489 0.9489 0.8228 0.6324 0.6324 0.3501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1721.24852374 -Hartree energ DENC = -7338.67191872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.03927761 PAW double counting = 8962.64270679 -8974.75825111 entropy T*S EENTRO = 0.02576094 eigenvalues EBANDS = -1197.51323058 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.25462754 eV energy without entropy = -59.28038847 energy(sigma->0) = -59.26321452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 944 total energy-change (2. order) :-0.4686615E-03 (-0.1455326E-04) number of electron 75.9999985 magnetization augmentation part 11.1423065 magnetization Broyden mixing: rms(total) = 0.80609E-02 rms(broyden)= 0.80131E-02 rms(prec ) = 0.11710E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5915 6.6290 1.9034 1.9034 2.7475 2.6896 2.1601 1.4858 1.2598 1.2598 1.0562 1.0562 0.9192 0.9192 0.9018 0.8505 0.8505 0.6366 0.6366 0.3730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1721.24852374 -Hartree energ DENC = -7338.69713411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04084675 PAW double counting = 8964.23547021 -8976.35477504 entropy T*S EENTRO = 0.02078501 eigenvalues EBANDS = -1197.48131654 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.25509620 eV energy without entropy = -59.27588120 energy(sigma->0) = -59.26202453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1031 total energy-change (2. order) :-0.4881193E-03 (-0.4453821E-04) number of electron 75.9999985 magnetization augmentation part 11.1432508 magnetization Broyden mixing: rms(total) = 0.47576E-02 rms(broyden)= 0.46404E-02 rms(prec ) = 0.64092E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5669 6.5242 1.9320 1.9320 2.7776 2.6784 2.2921 1.2994 1.2994 1.4842 1.2017 0.9383 0.9383 0.9768 0.9768 0.8126 0.8126 0.8070 0.6401 0.6401 0.3743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1721.24852374 -Hartree energ DENC = -7338.71807001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04401547 PAW double counting = 8966.43507711 -8978.55807116 entropy T*S EENTRO = 0.01539550 eigenvalues EBANDS = -1197.45495876 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.25558432 eV energy without entropy = -59.27097982 energy(sigma->0) = -59.26071615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 880 total energy-change (2. order) :-0.2114492E-03 (-0.1342605E-04) number of electron 75.9999985 magnetization augmentation part 11.1433374 magnetization Broyden mixing: rms(total) = 0.49562E-02 rms(broyden)= 0.49407E-02 rms(prec ) = 0.66668E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5088 6.4679 1.9410 1.9410 2.7025 2.7025 2.2761 1.3092 1.3092 1.4184 1.3256 0.3745 0.9512 0.9512 0.9402 0.9402 0.7798 0.7798 0.7496 0.7496 0.5377 0.5377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1721.24852374 -Hartree energ DENC = -7338.71060862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04452351 PAW double counting = 8966.51227561 -8978.63543463 entropy T*S EENTRO = 0.01433633 eigenvalues EBANDS = -1197.46191549 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.25579577 eV energy without entropy = -59.27013210 energy(sigma->0) = -59.26057454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 539 total energy-change (2. order) :-0.3186230E-04 (-0.7651822E-06) number of electron 75.9999985 magnetization augmentation part 11.1433325 magnetization Broyden mixing: rms(total) = 0.49955E-02 rms(broyden)= 0.49947E-02 rms(prec ) = 0.67137E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4429 6.4972 1.9386 1.9386 2.8372 2.5804 2.2784 1.3024 1.3024 1.4747 0.3745 1.2394 0.9459 0.9459 0.9482 0.9482 0.7632 0.7632 0.7674 0.7105 0.5490 0.5490 0.0896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1721.24852374 -Hartree energ DENC = -7338.71083006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04460074 PAW double counting = 8966.45476436 -8978.57790086 entropy T*S EENTRO = 0.01426746 eigenvalues EBANDS = -1197.46175680 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.25582763 eV energy without entropy = -59.27009509 energy(sigma->0) = -59.26058345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) : 0.5251950E-06 (-0.3768902E-07) number of electron 75.9999985 magnetization augmentation part 11.1433325 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1721.24852374 -Hartree energ DENC = -7338.71125621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.04454789 PAW double counting = 8966.58750561 -8978.71068696 entropy T*S EENTRO = 0.01433104 eigenvalues EBANDS = -1197.46129601 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.25582710 eV energy without entropy = 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0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.8191553 -15.8035992 -10.3852635 -0.8537932 1.8370454 -0.6501827 in kB -14.1298506 -25.3201683 -16.6390337 -1.3679280 2.9432725 -1.0417079 external PRESSURE = -18.6963509 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 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.624 0.953 0.509 2.086 2 0.619 0.933 0.491 2.043 3 0.979 2.074 0.019 3.072 4 1.475 3.750 0.006 5.230 5 1.475 3.750 0.006 5.231 6 1.475 3.753 0.006 5.234 7 1.475 3.753 0.006 5.234 8 1.476 3.736 0.006 5.218 9 1.493 3.641 0.010 5.144 10 1.476 3.755 0.006 5.237 11 1.511 3.531 0.009 5.051 12 1.512 3.520 0.009 5.040 -------------------------------------------------- tot 15.59 37.15 1.08 53.82 total amount of memory used by VASP MPI-rank0 241665. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1617. 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): 209.001 User time (sec): 207.997 System time (sec): 1.004 Elapsed time (sec): 209.120 Maximum memory used (kb): 919792. Average memory used (kb): N/A Minor page faults: 193429 Major page faults: 0 Voluntary context switches: 3113