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 00:48:31 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 0.303 0.747 0.543- 6 1.58 5 1.59 4 1.59 3 1.75 2 0.296 0.419 0.537- 8 1.58 7 1.58 10 1.59 3 1.76 3 0.361 0.582 0.530- 9 1.46 1 1.75 2 1.76 4 0.319 0.826 0.406- 1 1.59 5 0.387 0.828 0.650- 1 1.59 6 0.150 0.740 0.584- 1 1.58 7 0.159 0.454 0.609- 2 1.58 8 0.371 0.311 0.625- 2 1.58 9 0.496 0.609 0.483- 3 1.46 10 0.263 0.350 0.398- 2 1.59 11 0.510 0.375 0.396- 12 1.42 12 0.611 0.332 0.486- 11 1.42 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) 0.302846290 0.746565130 0.543192820 0.295739440 0.418866970 0.537432310 0.360506790 0.582101150 0.529800520 0.319149180 0.826146020 0.406474190 0.387177080 0.828449220 0.650237220 0.150025750 0.739806260 0.584384810 0.158915490 0.453781000 0.609178990 0.370574880 0.310739260 0.624643240 0.495761830 0.608869930 0.482615820 0.262939880 0.350244570 0.397709010 0.510074870 0.375024060 0.395793080 0.610692240 0.332158210 0.485808730 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) 0.30284629 0.74656513 0.54319282 0.29573944 0.41886697 0.53743231 0.36050679 0.58210115 0.52980052 0.31914918 0.82614602 0.40647419 0.38717708 0.82844922 0.65023722 0.15002575 0.73980626 0.58438481 0.15891549 0.45378100 0.60917899 0.37057488 0.31073926 0.62464324 0.49576183 0.60886993 0.48261582 0.26293988 0.35024457 0.39770901 0.51007487 0.37502406 0.39579308 0.61069224 0.33215821 0.48580873 position of ions in cartesian coordinates (Angst): 3.02846290 7.46565130 5.43192820 2.95739440 4.18866970 5.37432310 3.60506790 5.82101150 5.29800520 3.19149180 8.26146020 4.06474190 3.87177080 8.28449220 6.50237220 1.50025750 7.39806260 5.84384810 1.58915490 4.53781000 6.09178990 3.70574880 3.10739260 6.24643240 4.95761830 6.08869930 4.82615820 2.62939880 3.50244570 3.97709010 5.10074870 3.75024060 3.95793080 6.10692240 3.32158210 4.85808730 -------------------------------------------------------------------------------------------------------- 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 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. 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 2280 Maximum index for augmentation-charges 4066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) : 0.8033770E+03 (-0.2578852E+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 = 1779.38943337 -Hartree energ DENC = -7282.63337117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48835445 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00323667 eigenvalues EBANDS = -441.67806746 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 803.37698117 eV energy without entropy = 803.38021785 energy(sigma->0) = 803.37806007 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1152 total energy-change (2. order) :-0.6952717E+03 (-0.6783283E+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 = 1779.38943337 -Hartree energ DENC = -7282.63337117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48835445 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00505552 eigenvalues EBANDS = -1136.95807791 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.10526292 eV energy without entropy = 108.10020739 energy(sigma->0) = 108.10357774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.1677351E+03 (-0.1672153E+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 = 1779.38943337 -Hartree energ DENC = -7282.63337117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48835445 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144948 eigenvalues EBANDS = -1304.68960443 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.62986964 eV energy without entropy = -59.63131912 energy(sigma->0) = -59.63035280 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.5112375E+01 (-0.5098465E+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 = 1779.38943337 -Hartree energ DENC = -7282.63337117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48835445 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01274224 eigenvalues EBANDS = -1309.81327176 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.74224421 eV energy without entropy = -64.75498645 energy(sigma->0) = -64.74649162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.5880669E-01 (-0.5869416E-01) number of electron 76.0000137 magnetization augmentation part 11.8837546 magnetization Broyden mixing: rms(total) = 0.20426E+01 rms(broyden)= 0.20344E+01 rms(prec ) = 0.23329E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1779.38943337 -Hartree energ DENC = -7282.63337117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.48835445 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01274562 eigenvalues EBANDS = -1309.87208182 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.80105090 eV energy without entropy = -64.81379651 energy(sigma->0) = -64.80529943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) : 0.5129056E+01 (-0.1770830E+01) number of electron 76.0000117 magnetization augmentation part 11.1975645 magnetization Broyden mixing: rms(total) = 0.10689E+01 rms(broyden)= 0.10681E+01 rms(prec ) = 0.11309E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3504 1.3504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1779.38943337 -Hartree energ DENC = -7368.95203644 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.33930524 PAW double counting = 6493.64614734 -6507.75223302 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1222.08671126 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.67199459 eV energy without entropy = -59.68359098 energy(sigma->0) = -59.67586005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 883 total energy-change (2. order) : 0.2595516E+00 (-0.1275741E+00) number of electron 76.0000116 magnetization augmentation part 11.1488231 magnetization Broyden mixing: rms(total) = 0.42189E+00 rms(broyden)= 0.42183E+00 rms(prec ) = 0.45627E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4341 1.1033 1.7649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1779.38943337 -Hartree energ DENC = -7383.38469650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.39642654 PAW double counting = 7934.70055357 -7947.75146497 entropy T*S EENTRO = 0.01159631 eigenvalues EBANDS = -1209.50679511 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.41244300 eV energy without entropy = -59.42403931 energy(sigma->0) = -59.41630844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1951636E-01 (-0.1757554E-01) number of electron 76.0000118 magnetization augmentation part 11.1565451 magnetization Broyden mixing: rms(total) = 0.12324E+00 rms(broyden)= 0.12321E+00 rms(prec ) = 0.14019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5131 2.2997 1.1199 1.1199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1779.38943337 -Hartree energ DENC = -7389.60717741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.83392675 PAW double counting = 8738.39083690 -8750.78080251 entropy T*S EENTRO = 0.01159628 eigenvalues EBANDS = -1204.36324382 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39292665 eV energy without entropy = -59.40452293 energy(sigma->0) = -59.39679207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 987 total energy-change (2. order) :-0.5346559E-02 (-0.2462668E-02) number of electron 76.0000117 magnetization augmentation part 11.1530476 magnetization Broyden mixing: rms(total) = 0.35822E-01 rms(broyden)= 0.35760E-01 rms(prec ) = 0.43690E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4421 2.3769 1.4673 0.9774 0.9469 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1779.38943337 -Hartree energ DENC = -7393.97526965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.10821860 PAW double counting = 9001.76031489 -9013.93261104 entropy T*S EENTRO = 0.01159630 eigenvalues EBANDS = -1200.49245946 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39827320 eV energy without entropy = -59.40986950 energy(sigma->0) = -59.40213864 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.1699458E-02 (-0.5463206E-03) number of electron 76.0000117 magnetization augmentation part 11.1517782 magnetization Broyden mixing: rms(total) = 0.17325E-01 rms(broyden)= 0.17321E-01 rms(prec ) = 0.23747E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4474 2.4196 1.7881 1.0228 1.0228 0.9835 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1779.38943337 -Hartree energ DENC = -7395.12870647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.15616078 PAW double counting = 8993.91481710 -9006.05983971 entropy T*S EENTRO = 0.01159630 eigenvalues EBANDS = -1199.41593782 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.39997266 eV energy without entropy = -59.41156896 energy(sigma->0) = -59.40383810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 810 total energy-change (2. order) :-0.1514843E-02 (-0.1314461E-03) number of electron 76.0000117 magnetization augmentation part 11.1528069 magnetization Broyden mixing: rms(total) = 0.66501E-02 rms(broyden)= 0.66426E-02 rms(prec ) = 0.12666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4724 2.3770 2.2082 1.1810 1.0099 1.0292 1.0292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1779.38943337 -Hartree energ DENC = -7395.77145006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.16955002 PAW double counting = 8976.29551309 -8988.42952996 entropy T*S EENTRO = 0.01159631 eigenvalues EBANDS = -1198.79910406 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40148751 eV energy without entropy = -59.41308381 energy(sigma->0) = -59.40535294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 849 total energy-change (2. order) :-0.1529968E-02 (-0.3198263E-04) number of electron 76.0000117 magnetization augmentation part 11.1523722 magnetization Broyden mixing: rms(total) = 0.28207E-02 rms(broyden)= 0.28163E-02 rms(prec ) = 0.75834E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5465 2.8039 2.4178 1.5124 1.1296 0.9977 0.9821 0.9821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1779.38943337 -Hartree energ DENC = -7396.41823448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.18536375 PAW double counting = 8964.48100393 -8976.61770059 entropy T*S EENTRO = 0.01159632 eigenvalues EBANDS = -1198.16698356 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40301747 eV energy without entropy = -59.41461379 energy(sigma->0) = -59.40688291 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.1409421E-02 (-0.2053688E-04) number of electron 76.0000117 magnetization augmentation part 11.1522280 magnetization Broyden mixing: rms(total) = 0.23873E-02 rms(broyden)= 0.23862E-02 rms(prec ) = 0.48136E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5143 2.8922 2.3919 1.7916 0.9868 0.9868 1.1297 0.9675 0.9675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1779.38943337 -Hartree energ DENC = -7396.93861893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19388182 PAW double counting = 8959.81250670 -8971.94901370 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -1197.65671628 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40442690 eV energy without entropy = -59.41602323 energy(sigma->0) = -59.40829234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.8489827E-03 (-0.1040012E-04) number of electron 76.0000117 magnetization augmentation part 11.1521555 magnetization Broyden mixing: rms(total) = 0.14201E-02 rms(broyden)= 0.14179E-02 rms(prec ) = 0.30366E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5233 3.0122 2.3311 2.3311 1.2639 0.9717 0.9717 1.0251 1.0251 0.7777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1779.38943337 -Hartree energ DENC = -7397.19508426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19571135 PAW double counting = 8963.28481824 -8975.42058793 entropy T*S EENTRO = 0.01159635 eigenvalues EBANDS = -1197.40366678 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40527588 eV energy without entropy = -59.41687223 energy(sigma->0) = -59.40914133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 785 total energy-change (2. order) :-0.5297348E-03 (-0.4584627E-05) number of electron 76.0000117 magnetization augmentation part 11.1522295 magnetization Broyden mixing: rms(total) = 0.79507E-03 rms(broyden)= 0.79424E-03 rms(prec ) = 0.16716E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7129 4.5992 2.6974 2.3650 1.6425 0.9704 0.9704 1.0908 0.9858 0.9858 0.8211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1779.38943337 -Hartree energ DENC = -7397.39305879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19608903 PAW double counting = 8966.21472634 -8978.34938446 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -1197.20771125 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40580561 eV energy without entropy = -59.41740197 energy(sigma->0) = -59.40967107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 583 total energy-change (2. order) :-0.2129182E-03 (-0.1887912E-05) number of electron 76.0000117 magnetization augmentation part 11.1522511 magnetization Broyden mixing: rms(total) = 0.49365E-03 rms(broyden)= 0.49342E-03 rms(prec ) = 0.10046E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7533 5.2257 2.8195 2.3756 1.8894 0.9695 0.9695 1.1212 1.1212 1.0020 1.0020 0.7911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1779.38943337 -Hartree energ DENC = -7397.50581795 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19616600 PAW double counting = 8965.98150433 -8978.11638899 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1197.09501545 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40601853 eV energy without entropy = -59.41761490 energy(sigma->0) = -59.40988399 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 589 total energy-change (2. order) :-0.1719662E-03 (-0.1183468E-05) number of electron 76.0000117 magnetization augmentation part 11.1522191 magnetization Broyden mixing: rms(total) = 0.26384E-03 rms(broyden)= 0.26354E-03 rms(prec ) = 0.55585E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8569 6.1409 2.8384 2.4237 2.3092 1.5717 0.9681 0.9681 1.2102 1.0335 1.0335 0.9449 0.8405 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1779.38943337 -Hartree energ DENC = -7397.54254897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19621089 PAW double counting = 8965.69567518 -8977.83102923 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1197.05803189 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40619050 eV energy without entropy = -59.41778686 energy(sigma->0) = -59.41005595 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 586 total energy-change (2. order) :-0.9731422E-04 (-0.6238236E-06) number of electron 76.0000117 magnetization augmentation part 11.1522196 magnetization Broyden mixing: rms(total) = 0.15159E-03 rms(broyden)= 0.15136E-03 rms(prec ) = 0.27844E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9795 7.1319 3.5506 2.6900 2.4494 1.7537 0.9688 0.9688 1.2003 1.2003 1.1080 0.9784 0.8664 0.8664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1779.38943337 -Hartree energ DENC = -7397.55663797 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19615190 PAW double counting = 8965.38114517 -8977.51665734 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1197.04382310 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40628781 eV energy without entropy = -59.41788418 energy(sigma->0) = -59.41015327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 541 total energy-change (2. order) :-0.3983668E-04 (-0.2766670E-06) number of electron 76.0000117 magnetization augmentation part 11.1522228 magnetization Broyden mixing: rms(total) = 0.10518E-03 rms(broyden)= 0.10509E-03 rms(prec ) = 0.15154E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9330 7.1621 3.6827 2.6427 2.4018 1.8716 1.2923 1.2923 0.9721 0.9721 1.0427 1.0427 1.0059 0.8406 0.8406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1779.38943337 -Hartree energ DENC = -7397.56019875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19602237 PAW double counting = 8965.29506875 -8977.43052873 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1197.04022482 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40632765 eV energy without entropy = -59.41792401 energy(sigma->0) = -59.41019310 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.1172183E-04 (-0.7460734E-07) number of electron 76.0000117 magnetization augmentation part 11.1522162 magnetization Broyden mixing: rms(total) = 0.48680E-04 rms(broyden)= 0.48654E-04 rms(prec ) = 0.86368E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0548 7.8721 4.4719 2.6768 2.4496 2.4496 1.6972 1.2424 1.2424 0.9686 0.9686 1.0685 1.0685 0.9087 0.8686 0.8686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1779.38943337 -Hartree energ DENC = -7397.56149384 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19604787 PAW double counting = 8965.46737938 -8977.60275542 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1197.03905088 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40633937 eV energy without entropy = -59.41793574 energy(sigma->0) = -59.41020483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.1077448E-04 (-0.7668052E-07) number of electron 76.0000117 magnetization augmentation part 11.1522134 magnetization Broyden mixing: rms(total) = 0.34085E-04 rms(broyden)= 0.34045E-04 rms(prec ) = 0.45708E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0170 8.0506 4.6415 2.8658 2.4723 2.4723 1.6912 0.9744 0.9744 1.1123 1.1123 1.0770 1.0770 0.9988 0.9988 0.8767 0.8767 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1779.38943337 -Hartree energ DENC = -7397.56241989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19601716 PAW double counting = 8965.50564585 -8977.64094184 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1197.03818494 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40635014 eV energy without entropy = -59.41794651 energy(sigma->0) = -59.41021560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.7421149E-06 (-0.1321389E-07) number of electron 76.0000117 magnetization augmentation part 11.1522134 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1779.38943337 -Hartree energ DENC = -7397.56231674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.19600196 PAW double counting = 8965.49835322 -8977.63363692 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -1197.03828593 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.40635089 eV energy without entropy = -59.41794725 energy(sigma->0) = -59.41021634 -------------------------------------------------------------------------------------------------------- average 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-0.001 0.748 ------------------------ 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 901.03483 2134.56267 -1256.21293 -346.98077 79.39022 -368.49781 Hartree 2617.70291 3986.75927 793.09979 -268.73955 96.24629 -334.33710 E(xc) -407.45143 -408.23367 -408.21168 -0.04370 -0.05993 -0.11839 Local -4569.91280 -7244.23626 -633.92764 605.39764 -189.95282 717.01220 n-local -302.36979 -307.52679 -309.62474 -1.42658 -2.40197 2.68433 augment 145.29834 156.26874 150.62040 1.94573 2.73620 -4.01544 Kinetic 1586.68962 1648.44929 1633.48789 8.27936 14.19759 -12.48990 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -8.9296771 -13.8781144 -10.6902769 -1.5678760 0.1555834 0.2378948 in kB -14.3069263 -22.2352003 -17.1277194 -2.5120154 0.2492722 0.3811496 external PRESSURE = -17.8899487 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 ----------------------------------------------------------------------------------------------- 0.273E+02 -.485E+02 -.152E+02 -.279E+02 0.477E+02 0.152E+02 0.671E+00 0.508E+00 -.391E-01 -.211E-04 -.144E-04 0.400E-04 0.386E+02 0.172E+02 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3.70575 3.10739 6.24643 0.267964 0.095341 0.166042 4.95762 6.08870 4.82616 -0.106969 -0.223837 0.109396 2.62940 3.50245 3.97709 -0.127852 0.159574 -0.017214 5.10075 3.75024 3.95793 0.037258 -0.243504 -0.339280 6.10692 3.32158 4.85809 0.434601 -0.090438 0.143051 ----------------------------------------------------------------------------------- total drift: 0.002618 0.020135 -0.016945 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -59.4063508864 eV energy without entropy= -59.4179472535 energy(sigma->0) = -59.41021634 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.622 0.942 0.498 2.062 2 0.620 0.943 0.502 2.064 3 0.980 2.068 0.019 3.067 4 1.475 3.747 0.006 5.228 5 1.475 3.747 0.006 5.228 6 1.475 3.748 0.006 5.230 7 1.475 3.752 0.006 5.233 8 1.475 3.751 0.006 5.233 9 1.492 3.639 0.010 5.141 10 1.475 3.748 0.006 5.229 11 1.510 3.548 0.011 5.069 12 1.511 3.536 0.011 5.058 -------------------------------------------------- tot 15.59 37.17 1.09 53.84 total amount of memory used by VASP MPI-rank0 241669. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1621. 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): 181.642 User time (sec): 180.078 System time (sec): 1.564 Elapsed time (sec): 181.945 Maximum memory used (kb): 913764. Average memory used (kb): N/A Minor page faults: 170432 Major page faults: 0 Voluntary context switches: 3774