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 03:47:59 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 0.768 0.544- 6 1.58 4 1.58 5 1.58 3 1.83 2 0.303 0.365 0.503- 8 1.58 10 1.58 11 1.59 7 1.60 3 0.405 0.615 0.555- 9 1.36 1 1.83 4 0.320 0.830 0.399- 1 1.58 5 0.373 0.858 0.655- 1 1.58 6 0.154 0.742 0.579- 1 1.58 7 0.207 0.474 0.571- 2 1.60 8 0.359 0.275 0.620- 2 1.58 9 0.526 0.648 0.502- 3 1.36 10 0.208 0.289 0.403- 2 1.58 11 0.421 0.415 0.409- 2 1.59 12 0.646 0.295 0.507- 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) 0.304966510 0.768487670 0.544107130 0.302673410 0.365174560 0.503321770 0.404574890 0.615063610 0.554958290 0.319637600 0.829873810 0.399439840 0.372677110 0.858256420 0.655245390 0.153616800 0.741569990 0.578609310 0.207085900 0.473509790 0.571448700 0.358889100 0.275057830 0.619875250 0.525522810 0.647826020 0.501772360 0.208042420 0.288746240 0.402812310 0.420566100 0.414573420 0.409060960 0.646151070 0.294612470 0.506619400 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) 0.30496651 0.76848767 0.54410713 0.30267341 0.36517456 0.50332177 0.40457489 0.61506361 0.55495829 0.31963760 0.82987381 0.39943984 0.37267711 0.85825642 0.65524539 0.15361680 0.74156999 0.57860931 0.20708590 0.47350979 0.57144870 0.35888910 0.27505783 0.61987525 0.52552281 0.64782602 0.50177236 0.20804242 0.28874624 0.40281231 0.42056610 0.41457342 0.40906096 0.64615107 0.29461247 0.50661940 position of ions in cartesian coordinates (Angst): 3.04966510 7.68487670 5.44107130 3.02673410 3.65174560 5.03321770 4.04574890 6.15063610 5.54958290 3.19637600 8.29873810 3.99439840 3.72677110 8.58256420 6.55245390 1.53616800 7.41569990 5.78609310 2.07085900 4.73509790 5.71448700 3.58889100 2.75057830 6.19875250 5.25522810 6.47826020 5.01772360 2.08042420 2.88746240 4.02812310 4.20566100 4.14573420 4.09060960 6.46151070 2.94612470 5.06619400 -------------------------------------------------------------------------------------------------------- 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 2269 Maximum index for augmentation-charges 4067 (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 : 912 total energy-change (2. order) : 0.7866925E+03 (-0.2595248E+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 = 1460.09469793 -Hartree energ DENC = -6960.23553838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62793478 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00257328 eigenvalues EBANDS = -460.60587856 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 786.69251114 eV energy without entropy = 786.69508443 energy(sigma->0) = 786.69336891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1088 total energy-change (2. order) :-0.6875794E+03 (-0.6718147E+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 = 1460.09469793 -Hartree energ DENC = -6960.23553838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62793478 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.01470201 eigenvalues EBANDS = -1148.17316834 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 99.11309263 eV energy without entropy = 99.12779464 energy(sigma->0) = 99.11799330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 846 total energy-change (2. order) :-0.1611603E+03 (-0.1605130E+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 = 1460.09469793 -Hartree energ DENC = -6960.23553838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62793478 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00310870 eigenvalues EBANDS = -1309.35128660 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.04721492 eV energy without entropy = -62.05032362 energy(sigma->0) = -62.04825115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.4350946E+01 (-0.4337832E+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 = 1460.09469793 -Hartree energ DENC = -6960.23553838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62793478 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01165158 eigenvalues EBANDS = -1313.71077522 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.39816066 eV energy without entropy = -66.40981224 energy(sigma->0) = -66.40204452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 886 total energy-change (2. order) :-0.8898664E-01 (-0.8883646E-01) number of electron 76.0000138 magnetization augmentation part 12.0785236 magnetization Broyden mixing: rms(total) = 0.20786E+01 rms(broyden)= 0.20747E+01 rms(prec ) = 0.25585E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1460.09469793 -Hartree energ DENC = -6960.23553838 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 333.62793478 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159624 eigenvalues EBANDS = -1313.79970652 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -66.48714730 eV energy without entropy = -66.49874354 energy(sigma->0) = -66.49101271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 825 total energy-change (2. order) : 0.1904933E+01 (-0.9399675E+01) number of electron 76.0000163 magnetization augmentation part 10.9979042 magnetization Broyden mixing: rms(total) = 0.20039E+01 rms(broyden)= 0.20005E+01 rms(prec ) = 0.26726E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.5267 0.5267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1460.09469793 -Hartree energ DENC = -7059.21407687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.60021970 PAW double counting = 6558.85294029 -6573.80099933 entropy T*S EENTRO = -0.14713809 eigenvalues EBANDS = -1216.70036187 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.58221444 eV energy without entropy = -64.43507635 energy(sigma->0) = -64.53316841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 843 total energy-change (2. order) : 0.3301809E+01 (-0.3691513E+01) number of electron 76.0000122 magnetization augmentation part 11.2989253 magnetization Broyden mixing: rms(total) = 0.10656E+01 rms(broyden)= 0.10615E+01 rms(prec ) = 0.14517E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8503 1.3611 0.3395 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1460.09469793 -Hartree energ DENC = -7059.46956393 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.28782254 PAW double counting = 7060.83452182 -7074.79334400 entropy T*S EENTRO = 0.01159690 eigenvalues EBANDS = -1213.97864048 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.28040543 eV energy without entropy = -61.29200233 energy(sigma->0) = -61.28427106 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 817 total energy-change (2. order) : 0.1814776E+01 (-0.1351969E+00) number of electron 76.0000138 magnetization augmentation part 11.1436860 magnetization Broyden mixing: rms(total) = 0.35774E+00 rms(broyden)= 0.35662E+00 rms(prec ) = 0.39378E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0733 1.8692 1.0275 0.3232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1460.09469793 -Hartree energ DENC = -7068.86407912 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.13172856 PAW double counting = 8162.17173009 -8175.37302158 entropy T*S EENTRO = -0.10433837 eigenvalues EBANDS = -1204.25485031 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46562900 eV energy without entropy = -59.36129064 energy(sigma->0) = -59.43084955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.1771579E-01 (-0.3653132E-01) number of electron 76.0000141 magnetization augmentation part 11.1290797 magnetization Broyden mixing: rms(total) = 0.46240E+00 rms(broyden)= 0.45665E+00 rms(prec ) = 0.58647E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9255 1.9596 1.0558 0.3434 0.3434 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1460.09469793 -Hartree energ DENC = -7070.99677322 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.36422747 PAW double counting = 8966.51981875 -8978.89945946 entropy T*S EENTRO = -0.11939495 eigenvalues EBANDS = -1203.17896509 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48334479 eV energy without entropy = -59.36394984 energy(sigma->0) = -59.44354647 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 795 total energy-change (2. order) :-0.5397268E-01 (-0.4421480E-01) number of electron 76.0000124 magnetization augmentation part 11.2456649 magnetization Broyden mixing: rms(total) = 0.69620E+00 rms(broyden)= 0.69242E+00 rms(prec ) = 0.10932E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9778 2.3129 0.9628 0.9628 0.3252 0.3252 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1460.09469793 -Hartree energ DENC = -7072.15223593 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.44074994 PAW double counting = 9047.08075598 -9059.37756257 entropy T*S EENTRO = 0.06747818 eigenvalues EBANDS = -1202.42370478 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.53731747 eV energy without entropy = -59.60479564 energy(sigma->0) = -59.55981019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 982 total energy-change (2. order) :-0.7663345E+00 (-0.1348568E+01) number of electron 76.0000160 magnetization augmentation part 11.0188054 magnetization Broyden mixing: rms(total) = 0.12492E+01 rms(broyden)= 0.12451E+01 rms(prec ) = 0.19106E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8963 2.3427 1.1246 1.1246 0.3197 0.3197 0.1463 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1460.09469793 -Hartree energ DENC = -7072.82442113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58408956 PAW double counting = 9171.39614575 -9183.59824205 entropy T*S EENTRO = -0.14833234 eigenvalues EBANDS = -1202.54009348 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -60.30365199 eV energy without entropy = -60.15531965 energy(sigma->0) = -60.25420788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.8328406E+00 (-0.2081518E-01) number of electron 76.0000153 magnetization augmentation part 11.0593068 magnetization Broyden mixing: rms(total) = 0.83620E+00 rms(broyden)= 0.83604E+00 rms(prec ) = 0.12914E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8232 2.3537 1.2359 1.0713 0.3385 0.3385 0.2123 0.2123 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1460.09469793 -Hartree energ DENC = -7074.25787599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.63493424 PAW double counting = 9168.35850301 -9180.54065834 entropy T*S EENTRO = -0.15719385 eigenvalues EBANDS = -1200.33572218 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47081139 eV energy without entropy = -59.31361754 energy(sigma->0) = -59.41841344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) : 0.5979745E-01 (-0.5535454E-01) number of electron 76.0000133 magnetization augmentation part 11.1772029 magnetization Broyden mixing: rms(total) = 0.20363E+00 rms(broyden)= 0.19441E+00 rms(prec ) = 0.30809E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8624 2.4430 1.6041 1.0011 0.6845 0.3744 0.3309 0.2306 0.2306 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1460.09469793 -Hartree energ DENC = -7074.58762436 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.62800130 PAW double counting = 9163.22002419 -9175.39329497 entropy T*S EENTRO = -0.07192272 eigenvalues EBANDS = -1200.03339909 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.41101393 eV energy without entropy = -59.33909121 energy(sigma->0) = -59.38703969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) :-0.8298851E-01 (-0.1009715E-02) number of electron 76.0000129 magnetization augmentation part 11.2052089 magnetization Broyden mixing: rms(total) = 0.40897E+00 rms(broyden)= 0.40825E+00 rms(prec ) = 0.64115E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9540 2.5160 2.1109 1.0198 0.8948 0.8948 0.3459 0.3459 0.2288 0.2288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1460.09469793 -Hartree energ DENC = -7074.79879082 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59891763 PAW double counting = 9149.17362267 -9161.31930324 entropy T*S EENTRO = -0.02474491 eigenvalues EBANDS = -1199.95090549 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49400245 eV energy without entropy = -59.46925753 energy(sigma->0) = -59.48575414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 918 total energy-change (2. order) : 0.3129471E-01 (-0.2935442E-02) number of electron 76.0000139 magnetization augmentation part 11.1446722 magnetization Broyden mixing: rms(total) = 0.97332E-01 rms(broyden)= 0.94218E-01 rms(prec ) = 0.14340E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9303 2.6114 2.1766 1.0436 0.9092 0.9092 0.4994 0.3468 0.3468 0.2301 0.2301 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1460.09469793 -Hartree energ DENC = -7074.80531687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.61972050 PAW double counting = 9122.67149804 -9134.82126656 entropy T*S EENTRO = -0.11825160 eigenvalues EBANDS = -1199.83629297 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.46270773 eV energy without entropy = -59.34445614 energy(sigma->0) = -59.42329054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 876 total energy-change (2. order) :-0.2471337E-01 (-0.1801750E-02) number of electron 76.0000132 magnetization augmentation part 11.1893367 magnetization Broyden mixing: rms(total) = 0.28018E+00 rms(broyden)= 0.27969E+00 rms(prec ) = 0.43680E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9438 2.6994 2.1462 1.1592 1.0389 1.0389 0.6667 0.4814 0.3454 0.3454 0.2299 0.2299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1460.09469793 -Hartree energ DENC = -7074.74917137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59949394 PAW double counting = 9120.02312313 -9132.16739147 entropy T*S EENTRO = -0.05576373 eigenvalues EBANDS = -1199.96491332 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48742110 eV energy without entropy = -59.43165737 energy(sigma->0) = -59.46883319 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) : 0.1397344E-01 (-0.4122882E-03) number of electron 76.0000135 magnetization augmentation part 11.1674926 magnetization Broyden mixing: rms(total) = 0.97949E-01 rms(broyden)= 0.97663E-01 rms(prec ) = 0.15236E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0842 3.4981 2.4192 1.9852 0.9752 0.9189 0.9189 0.7660 0.2299 0.2299 0.3463 0.3463 0.3761 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1460.09469793 -Hartree energ DENC = -7074.61730323 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.60181061 PAW double counting = 9121.73979364 -9133.88311826 entropy T*S EENTRO = -0.09074248 eigenvalues EBANDS = -1200.05108966 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.47344767 eV energy without entropy = -59.38270519 energy(sigma->0) = -59.44320017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 881 total energy-change (2. order) :-0.9539664E-02 (-0.1134256E-02) number of electron 76.0000140 magnetization augmentation part 11.1346768 magnetization Broyden mixing: rms(total) = 0.18044E+00 rms(broyden)= 0.17958E+00 rms(prec ) = 0.28008E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0747 3.7817 2.4486 2.1472 0.9497 0.9497 0.8903 0.8903 0.2300 0.2300 0.3828 0.3828 0.3439 0.3439 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1460.09469793 -Hartree energ DENC = -7074.43440598 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.59501171 PAW double counting = 9123.02629667 -9135.17159695 entropy T*S EENTRO = -0.12925547 eigenvalues EBANDS = -1200.19623902 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48298733 eV energy without entropy = -59.35373186 energy(sigma->0) = -59.43990218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 851 total energy-change (2. order) : 0.2251945E-02 (-0.5943319E-03) number of electron 76.0000137 magnetization augmentation part 11.1568453 magnetization Broyden mixing: rms(total) = 0.10765E-01 rms(broyden)= 0.77328E-02 rms(prec ) = 0.11874E-01 weight for this iteration 100.00 WARNING: grid for Broyden might be to small eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0971 3.9149 2.5262 2.2459 1.0860 1.0860 0.8758 0.8758 0.6164 0.6164 0.2299 0.2299 0.3459 0.3459 0.3641 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1460.09469793 -Hartree energ DENC = -7074.42209435 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58910772 PAW double counting = 9128.10186001 -9140.24743301 entropy T*S EENTRO = -0.10523254 eigenvalues EBANDS = -1200.22414494 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48073539 eV energy without entropy = -59.37550285 energy(sigma->0) = -59.44565787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 889 total energy-change (2. order) :-0.3341906E-02 (-0.1624935E-04) number of electron 76.0000137 magnetization augmentation part 11.1573648 magnetization Broyden mixing: rms(total) = 0.11765E-01 rms(broyden)= 0.11633E-01 rms(prec ) = 0.17886E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1755 4.5769 2.8916 2.3118 1.7718 0.9946 0.9946 0.8365 0.8365 0.2299 0.2299 0.4768 0.3458 0.3458 0.3590 0.4305 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1460.09469793 -Hartree energ DENC = -7074.40995723 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58635133 PAW double counting = 9129.78400207 -9141.93083449 entropy T*S EENTRO = -0.10459156 eigenvalues EBANDS = -1200.23624913 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48407729 eV energy without entropy = -59.37948573 energy(sigma->0) = -59.44921344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3987896E-03 (-0.2407816E-05) number of electron 76.0000137 magnetization augmentation part 11.1574272 magnetization Broyden mixing: rms(total) = 0.12116E-01 rms(broyden)= 0.12102E-01 rms(prec ) = 0.18770E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2537 5.8730 2.8385 2.3064 1.8540 1.0674 1.0674 1.0319 0.8014 0.8014 0.5464 0.2299 0.2299 0.3458 0.3458 0.3734 0.3474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1460.09469793 -Hartree energ DENC = -7074.41042923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58590487 PAW double counting = 9130.46171004 -9142.60922188 entropy T*S EENTRO = -0.10448191 eigenvalues EBANDS = -1200.23515969 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48447608 eV energy without entropy = -59.37999418 energy(sigma->0) = -59.44964878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 706 total energy-change (2. order) :-0.4961089E-03 (-0.9908574E-05) number of electron 76.0000137 magnetization augmentation part 11.1554188 magnetization Broyden mixing: rms(total) = 0.44086E-02 rms(broyden)= 0.43214E-02 rms(prec ) = 0.66246E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2628 5.9957 2.9395 2.3266 2.1306 1.0664 1.0664 0.8839 0.8839 0.9489 0.8113 0.5461 0.2299 0.2299 0.3458 0.3458 0.3706 0.3462 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1460.09469793 -Hartree energ DENC = -7074.41759651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58586643 PAW double counting = 9131.97742644 -9144.12581597 entropy T*S EENTRO = -0.10684075 eigenvalues EBANDS = -1200.22521354 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48497219 eV energy without entropy = -59.37813144 energy(sigma->0) = -59.44935861 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1706542E-03 (-0.1712592E-05) number of electron 76.0000137 magnetization augmentation part 11.1564345 magnetization Broyden mixing: rms(total) = 0.39899E-02 rms(broyden)= 0.39774E-02 rms(prec ) = 0.62620E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3489 6.6284 3.2779 2.4715 2.0308 1.5993 1.1923 0.9932 0.9932 1.0737 0.7995 0.7995 0.5537 0.2299 0.2299 0.3458 0.3458 0.3706 0.3457 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1460.09469793 -Hartree energ DENC = -7074.41979036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58542155 PAW double counting = 9131.04047458 -9143.18829509 entropy T*S EENTRO = -0.10563909 eigenvalues EBANDS = -1200.22451615 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48514285 eV energy without entropy = -59.37950376 energy(sigma->0) = -59.44992982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.1188590E-03 (-0.8355292E-06) number of electron 76.0000137 magnetization augmentation part 11.1563596 magnetization Broyden mixing: rms(total) = 0.29343E-02 rms(broyden)= 0.29341E-02 rms(prec ) = 0.45869E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3813 7.0499 3.5522 2.6393 2.1871 1.9277 1.0331 1.0331 0.9573 0.9573 0.8829 0.8027 0.8027 0.5519 0.2299 0.2299 0.3458 0.3458 0.3704 0.3458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1460.09469793 -Hartree energ DENC = -7074.41783547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58515759 PAW double counting = 9130.54506949 -9142.69237219 entropy T*S EENTRO = -0.10580214 eigenvalues EBANDS = -1200.22668069 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48526170 eV energy without entropy = -59.37945956 energy(sigma->0) = -59.44999432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2799123E-04 (-0.1786862E-06) number of electron 76.0000137 magnetization augmentation part 11.1563047 magnetization Broyden mixing: rms(total) = 0.25864E-02 rms(broyden)= 0.25858E-02 rms(prec ) = 0.40348E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3632 7.2641 3.6829 2.6951 2.1951 1.9574 0.9642 0.9642 1.0503 1.0503 0.9822 0.8069 0.8069 0.2299 0.2299 0.5492 0.3458 0.3458 0.3703 0.3457 0.4285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1460.09469793 -Hartree energ DENC = -7074.42139377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58530443 PAW double counting = 9130.40672199 -9142.55407438 entropy T*S EENTRO = -0.10585356 eigenvalues EBANDS = -1200.22319612 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48528970 eV energy without entropy = -59.37943613 energy(sigma->0) = -59.45000517 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.7365846E-05 (-0.4677492E-07) number of electron 76.0000137 magnetization augmentation part 11.1563047 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1460.09469793 -Hartree energ DENC = -7074.42292012 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.58536210 PAW double counting = 9130.41064064 -9142.55800697 entropy T*S EENTRO = -0.10586712 eigenvalues EBANDS = -1200.22170730 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.48529706 eV energy without entropy = -59.37942994 energy(sigma->0) = -59.45000802 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.9892 0.7089 0.7167 (the norm of the test charge is 1.0000) 1 -96.4992 2 -95.9567 3 -76.8906 4 -86.5303 5 -86.5015 6 -86.5084 7 -85.9968 8 -85.7088 9 -88.2811 10 -85.5736 11 -85.8396 12 -83.2908 E-fermi : -7.0681 XC(G=0): -2.2521 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.9697 2.00000 2 -31.1467 2.00000 3 -30.6799 2.00000 4 -30.4982 2.00000 5 -30.4716 2.00000 6 -29.9308 2.00000 7 -29.7285 2.00000 8 -29.5786 2.00000 9 -25.8393 2.00000 10 -20.7367 2.00000 11 -15.1253 2.00000 12 -14.1559 2.00000 13 -13.7721 2.00000 14 -13.2529 2.00000 15 -13.0290 2.00000 16 -12.6754 2.00000 17 -12.5658 2.00000 18 -12.3823 2.00000 19 -12.1999 2.00000 20 -12.0000 2.00000 21 -11.4658 2.00000 22 -11.3664 2.00000 23 -11.3486 2.00000 24 -10.8880 2.00000 25 -10.8579 2.00000 26 -10.7992 2.00000 27 -10.6749 2.00000 28 -10.5974 2.00000 29 -10.5661 2.00000 30 -10.4571 2.00000 31 -10.3444 2.00000 32 -9.7228 2.00000 33 -9.5917 2.00000 34 -9.4733 2.00000 35 -7.7110 2.00005 36 -7.1782 1.79310 37 -7.1718 1.76011 38 -7.1693 1.74679 39 -7.0280 0.66796 40 -1.4958 0.00000 41 -1.0106 0.00000 42 0.1926 0.00000 43 0.8740 0.00000 44 1.0846 0.00000 45 1.2065 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.9709 2.00000 2 -31.1484 2.00000 3 -30.6812 2.00000 4 -30.4993 2.00000 5 -30.4726 2.00000 6 -29.9323 2.00000 7 -29.7297 2.00000 8 -29.5799 2.00000 9 -25.8408 2.00000 10 -20.7370 2.00000 11 -15.1259 2.00000 12 -14.1564 2.00000 13 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-10.8609 2.00000 26 -10.7992 2.00000 27 -10.6786 2.00000 28 -10.6004 2.00000 29 -10.5688 2.00000 30 -10.4549 2.00000 31 -10.3459 2.00000 32 -9.7239 2.00000 33 -9.5939 2.00000 34 -9.4745 2.00000 35 -7.7136 2.00005 36 -7.1799 1.80146 37 -7.1733 1.76802 38 -7.1707 1.75422 39 -7.0299 0.68306 40 -1.4882 0.00000 41 -0.8000 0.00000 42 -0.2305 0.00000 43 0.7586 0.00000 44 1.1206 0.00000 45 1.5331 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -32.9708 2.00000 2 -31.1482 2.00000 3 -30.6817 2.00000 4 -30.4994 2.00000 5 -30.4726 2.00000 6 -29.9319 2.00000 7 -29.7295 2.00000 8 -29.5798 2.00000 9 -25.8407 2.00000 10 -20.7370 2.00000 11 -15.1258 2.00000 12 -14.1564 2.00000 13 -13.7730 2.00000 14 -13.2537 2.00000 15 -13.0300 2.00000 16 -12.6763 2.00000 17 -12.5669 2.00000 18 -12.3831 2.00000 19 -12.2010 2.00000 20 -12.0012 2.00000 21 -11.4671 2.00000 22 -11.3675 2.00000 23 -11.3499 2.00000 24 -10.8891 2.00000 25 -10.8592 2.00000 26 -10.8005 2.00000 27 -10.6766 2.00000 28 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occupancy for first ion, spin component: 1 12.856 -6.995 1.292 0.085 -0.673 -0.526 -0.032 0.271 -6.995 4.058 -0.891 -0.055 0.483 0.337 0.019 -0.179 1.292 -0.891 4.803 -0.054 0.718 -1.516 0.023 -0.325 0.085 -0.055 -0.054 6.593 0.051 0.023 -2.279 -0.019 -0.673 0.483 0.718 0.051 6.210 -0.326 -0.019 -2.104 -0.526 0.337 -1.516 0.023 -0.326 0.509 -0.009 0.137 -0.032 0.019 0.023 -2.279 -0.019 -0.009 0.823 0.007 0.271 -0.179 -0.325 -0.019 -2.104 0.137 0.007 0.749 ------------------------ aborting loop 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 546.15252 2479.21445 -1565.27681 14.92037 160.67473 -188.70252 Hartree 2326.10695 4289.39507 458.78283 -38.12414 143.57680 -112.48036 E(xc) -407.21665 -407.74117 -408.04193 0.21314 -0.04895 -0.35018 Local -3940.70782 -7883.46024 21.46740 37.19017 -302.50347 288.36632 n-local -301.59360 -309.46519 -300.49772 0.59278 1.52713 -0.06029 augment 148.67099 154.30706 149.92023 -1.57977 -0.18579 1.35689 Kinetic 1598.12076 1649.13427 1612.57310 -11.78907 -2.56807 12.14014 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -10.3882076 -8.5371085 -10.9942655 1.4234732 0.4723823 0.2699896 in kB -16.6437507 -13.6779617 -17.6147630 2.2806565 0.7568401 0.4325712 external PRESSURE = -15.9788251 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 ----------------------------------------------------------------------------------------------- 0.242E+02 -.344E+02 -.124E+02 -.230E+02 0.338E+02 0.124E+02 -.107E+01 0.590E+00 -.505E-01 0.139E-01 -.206E-01 0.146E-02 0.334E+02 0.549E+02 0.147E+01 -.345E+02 -.574E+02 -.257E+01 0.109E+01 0.222E+01 0.106E+01 -.362E-02 0.163E-01 0.149E-02 0.257E+02 0.355E+02 -.148E+03 -.414E+02 -.622E+02 0.165E+03 0.160E+02 0.268E+02 -.168E+02 -.161E-02 0.135E-01 -.554E-02 0.182E+02 -.184E+03 0.353E+03 -.136E+02 0.204E+03 -.400E+03 -.471E+01 -.200E+02 0.469E+02 0.724E-02 -.242E-01 0.137E-01 -.115E+03 -.218E+03 -.300E+03 0.137E+03 0.247E+03 0.336E+03 -.219E+02 -.287E+02 -.358E+02 0.173E-02 -.330E-01 -.984E-02 0.381E+03 -.695E+02 -.102E+03 -.431E+03 0.605E+02 0.114E+03 0.500E+02 0.902E+01 -.114E+02 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----------------------------------------------------------------------------------- 3.04967 7.68488 5.44107 0.115890 0.055662 0.018159 3.02673 3.65175 5.03322 0.013712 -0.288743 -0.037065 4.04575 6.15064 5.54958 0.265174 0.147882 0.279430 3.19638 8.29874 3.99440 -0.022389 0.078082 -0.018295 3.72677 8.58256 6.55245 -0.065150 0.208135 0.010813 1.53617 7.41570 5.78609 0.087165 0.008970 0.000725 2.07086 4.73510 5.71449 -0.044695 -0.046476 -0.191870 3.58889 2.75058 6.19875 -0.046753 -0.086808 -0.069105 5.25523 6.47826 5.01772 0.036509 0.170661 -0.027868 2.08042 2.88746 4.02812 -0.217190 -0.434112 0.001005 4.20566 4.14573 4.09061 -0.156626 0.211098 0.015115 6.46151 2.94612 5.06619 0.034353 -0.024352 0.018957 ----------------------------------------------------------------------------------- total drift: 0.016969 -0.022063 -0.000050 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.4852970617 eV energy without entropy= -59.3794299387 energy(sigma->0) = -59.45000802 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.637 0.946 0.492 2.075 2 0.612 0.951 0.552 2.114 3 1.087 1.813 0.028 2.927 4 1.477 3.743 0.006 5.227 5 1.477 3.741 0.006 5.225 6 1.477 3.743 0.006 5.227 7 1.476 3.750 0.006 5.231 8 1.475 3.748 0.006 5.230 9 1.497 3.625 0.015 5.137 10 1.474 3.755 0.006 5.236 11 1.478 3.742 0.006 5.226 12 1.495 3.553 0.000 5.048 -------------------------------------------------- tot 15.66 37.11 1.13 53.90 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): 194.851 User time (sec): 193.851 System time (sec): 1.000 Elapsed time (sec): 195.014 Maximum memory used (kb): 914776. Average memory used (kb): N/A Minor page faults: 196319 Major page faults: 0 Voluntary context switches: 2559