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 01:09:28 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.75 0.72 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE N 08Apr2002 POTCAR: PAW_PBE F 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE N 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE F 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 25.13 optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry Optimized for a Real-space Cutoff 1.65 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06 0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06 1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05 1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 14.049 0.15E-03 0.22E-03 0.24E-06 0 8 10.150 8.945 0.21E-03 0.31E-03 0.30E-06 1 8 10.150 7.086 0.42E-03 0.48E-03 0.23E-06 1 8 10.150 6.747 0.37E-03 0.43E-03 0.21E-06 PAW_PBE Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE N 08Apr2002 : energy of atom 2 EATOM= -264.5486 kinetic energy error for atom= 0.0736 (will be added to EATOM!!) PAW_PBE F 08Apr2002 : energy of atom 3 EATOM= -659.6475 kinetic energy error for atom= 0.1978 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.307 0.764 0.530- 4 1.58 6 1.58 5 1.58 3 1.90 2 0.348 0.339 0.523- 8 1.60 10 1.60 7 1.64 12 1.68 11 1.98 3 0.415 0.608 0.531- 9 1.37 11 1.61 1 1.90 4 0.315 0.845 0.395- 1 1.58 5 0.386 0.837 0.646- 1 1.58 6 0.158 0.733 0.573- 1 1.58 7 0.248 0.453 0.587- 2 1.64 8 0.335 0.230 0.639- 2 1.60 9 0.535 0.659 0.491- 3 1.37 10 0.261 0.290 0.398- 2 1.60 11 0.403 0.496 0.415- 3 1.61 2 1.98 12 0.514 0.321 0.520- 2 1.68 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) 0.306529870 0.763827940 0.529752910 0.347647700 0.339449930 0.523237380 0.414789700 0.607545340 0.530909290 0.315213960 0.845210450 0.395151240 0.385573810 0.836572140 0.645662410 0.158090590 0.732582550 0.572592780 0.248403480 0.452754870 0.587053950 0.335192350 0.230282950 0.639174250 0.535324710 0.658608470 0.490682660 0.260713820 0.289791080 0.397996830 0.402749420 0.495613090 0.415296330 0.514174330 0.320512970 0.519760710 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) 0.30652987 0.76382794 0.52975291 0.34764770 0.33944993 0.52323738 0.41478970 0.60754534 0.53090929 0.31521396 0.84521045 0.39515124 0.38557381 0.83657214 0.64566241 0.15809059 0.73258255 0.57259278 0.24840348 0.45275487 0.58705395 0.33519235 0.23028295 0.63917425 0.53532471 0.65860847 0.49068266 0.26071382 0.28979108 0.39799683 0.40274942 0.49561309 0.41529633 0.51417433 0.32051297 0.51976071 position of ions in cartesian coordinates (Angst): 3.06529870 7.63827940 5.29752910 3.47647700 3.39449930 5.23237380 4.14789700 6.07545340 5.30909290 3.15213960 8.45210450 3.95151240 3.85573810 8.36572140 6.45662410 1.58090590 7.32582550 5.72592780 2.48403480 4.52754870 5.87053950 3.35192350 2.30282950 6.39174250 5.35324710 6.58608470 4.90682660 2.60713820 2.89791080 3.97996830 4.02749420 4.95613090 4.15296330 5.14174330 3.20512970 5.19760710 -------------------------------------------------------------------------------------------------------- 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 2286 Maximum index for augmentation-charges 4063 (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 : 920 total energy-change (2. order) : 0.7916700E+03 (-0.2598732E+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 = 2057.28120913 -Hartree energ DENC = -7555.90352518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.72335759 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.02631295 eigenvalues EBANDS = -458.27121435 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 791.67000879 eV energy without entropy = 791.64369584 energy(sigma->0) = 791.66123780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1104 total energy-change (2. order) :-0.6891153E+03 (-0.6713071E+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 = 2057.28120913 -Hartree energ DENC = -7555.90352518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.72335759 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00322741 eigenvalues EBANDS = -1147.36345080 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 102.55468679 eV energy without entropy = 102.55145939 energy(sigma->0) = 102.55361099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 809 total energy-change (2. order) :-0.1648131E+03 (-0.1643672E+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 = 2057.28120913 -Hartree energ DENC = -7555.90352518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.72335759 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01362024 eigenvalues EBANDS = -1312.18693346 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.25840304 eV energy without entropy = -62.27202327 energy(sigma->0) = -62.26294311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 928 total energy-change (2. order) :-0.4857410E+01 (-0.4828829E+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 = 2057.28120913 -Hartree energ DENC = -7555.90352518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.72335759 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159724 eigenvalues EBANDS = -1317.04232049 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.11581306 eV energy without entropy = -67.12741030 energy(sigma->0) = -67.11967881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.5749546E-01 (-0.5732199E-01) number of electron 75.9999986 magnetization augmentation part 12.0630007 magnetization Broyden mixing: rms(total) = 0.19173E+01 rms(broyden)= 0.19132E+01 rms(prec ) = 0.22375E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.28120913 -Hartree energ DENC = -7555.90352518 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.72335759 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159630 eigenvalues EBANDS = -1317.09981501 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -67.17330853 eV energy without entropy = -67.18490482 energy(sigma->0) = -67.17717396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.5038560E+01 (-0.1946966E+01) number of electron 75.9999992 magnetization augmentation part 11.2026837 magnetization Broyden mixing: rms(total) = 0.10219E+01 rms(broyden)= 0.10211E+01 rms(prec ) = 0.10840E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2132 1.2132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.28120913 -Hartree energ DENC = -7653.47681184 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.29209274 PAW double counting = 6462.90620196 -6477.64771308 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1218.23382782 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -62.13474868 eV energy without entropy = -62.14634512 energy(sigma->0) = -62.13861416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.1953510E+00 (-0.1473666E+00) number of electron 75.9999987 magnetization augmentation part 11.1850019 magnetization Broyden mixing: rms(total) = 0.40427E+00 rms(broyden)= 0.40421E+00 rms(prec ) = 0.45118E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2947 1.0791 1.5104 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.28120913 -Hartree energ DENC = -7662.38502333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.99597798 PAW double counting = 7713.06626696 -7726.35526475 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1211.28666387 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.93939766 eV energy without entropy = -61.95099409 energy(sigma->0) = -61.94326314 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) : 0.5449766E-01 (-0.1490734E-01) number of electron 75.9999989 magnetization augmentation part 11.1845921 magnetization Broyden mixing: rms(total) = 0.15546E+00 rms(broyden)= 0.15541E+00 rms(prec ) = 0.18559E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4300 2.2318 0.9659 1.0923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.28120913 -Hartree energ DENC = -7667.61469650 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.38201340 PAW double counting = 8355.83172391 -8368.34367769 entropy T*S EENTRO = 0.01159642 eigenvalues EBANDS = -1207.16557245 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.88490000 eV energy without entropy = -61.89649642 energy(sigma->0) = -61.88876547 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.1466460E-01 (-0.3708266E-02) number of electron 75.9999988 magnetization augmentation part 11.1821675 magnetization Broyden mixing: rms(total) = 0.36014E-01 rms(broyden)= 0.35973E-01 rms(prec ) = 0.64224E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4108 2.3793 1.2869 0.8902 1.0869 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.28120913 -Hartree energ DENC = -7671.51498989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.67225723 PAW double counting = 8723.48436627 -8735.57857078 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1203.95860758 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.87023540 eV energy without entropy = -61.88183183 energy(sigma->0) = -61.87410088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 936 total energy-change (2. order) : 0.4227032E-02 (-0.1405873E-02) number of electron 75.9999987 magnetization augmentation part 11.1768523 magnetization Broyden mixing: rms(total) = 0.23056E-01 rms(broyden)= 0.23039E-01 rms(prec ) = 0.43312E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4084 2.4483 1.7978 0.9568 0.9568 0.8821 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.28120913 -Hartree energ DENC = -7673.02678040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.75981260 PAW double counting = 8751.36371144 -8763.40307837 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1202.58498298 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.86600837 eV energy without entropy = -61.87760480 energy(sigma->0) = -61.86987385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 888 total energy-change (2. order) : 0.9032952E-03 (-0.3039581E-03) number of electron 75.9999988 magnetization augmentation part 11.1787976 magnetization Broyden mixing: rms(total) = 0.10028E-01 rms(broyden)= 0.10010E-01 rms(prec ) = 0.27046E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4632 2.5717 2.1323 1.0992 0.9244 1.0257 1.0257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.28120913 -Hartree energ DENC = -7673.35124592 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.76504067 PAW double counting = 8719.92398684 -8731.94315868 entropy T*S EENTRO = 0.01159643 eigenvalues EBANDS = -1202.28503734 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.86510507 eV energy without entropy = -61.87670151 energy(sigma->0) = -61.86897055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 987 total energy-change (2. order) :-0.1524950E-02 (-0.1979292E-03) number of electron 75.9999987 magnetization augmentation part 11.1784586 magnetization Broyden mixing: rms(total) = 0.72314E-02 rms(broyden)= 0.72256E-02 rms(prec ) = 0.17086E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4858 2.8615 2.3207 1.4648 0.9345 0.9345 0.9421 0.9421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.28120913 -Hartree energ DENC = -7673.62335925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.77090811 PAW double counting = 8700.42102896 -8712.44759363 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1202.01292356 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.86663002 eV energy without entropy = -61.87822646 energy(sigma->0) = -61.87049550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2686150E-02 (-0.1159335E-03) number of electron 75.9999988 magnetization augmentation part 11.1783890 magnetization Broyden mixing: rms(total) = 0.69737E-02 rms(broyden)= 0.69610E-02 rms(prec ) = 0.11288E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6194 3.7291 2.4560 1.8445 1.0814 1.0814 0.9753 0.8939 0.8939 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.28120913 -Hartree energ DENC = -7673.60324630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.76254855 PAW double counting = 8695.52939610 -8707.56220141 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1202.02112248 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.86931617 eV energy without entropy = -61.88091261 energy(sigma->0) = -61.87318165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 894 total energy-change (2. order) :-0.2307371E-02 (-0.6327233E-04) number of electron 75.9999987 magnetization augmentation part 11.1778893 magnetization Broyden mixing: rms(total) = 0.36705E-02 rms(broyden)= 0.36680E-02 rms(prec ) = 0.63802E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6077 4.2245 2.4519 2.0732 1.0884 1.0884 0.9140 0.9140 0.9713 0.7436 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.28120913 -Hartree energ DENC = -7673.57030174 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.75786901 PAW double counting = 8702.78779605 -8714.82316852 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1202.04912771 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.87162354 eV energy without entropy = -61.88321999 energy(sigma->0) = -61.87548902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 904 total energy-change (2. order) :-0.1314895E-02 (-0.1330211E-04) number of electron 75.9999987 magnetization augmentation part 11.1781275 magnetization Broyden mixing: rms(total) = 0.18890E-02 rms(broyden)= 0.18880E-02 rms(prec ) = 0.39548E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7109 5.0096 2.5499 2.2058 1.2778 1.2778 1.0317 1.0317 0.9387 0.8928 0.8928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.28120913 -Hartree energ DENC = -7673.51477401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.75371250 PAW double counting = 8711.03689314 -8723.07017086 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1202.10390858 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.87293844 eV energy without entropy = -61.88453488 energy(sigma->0) = -61.87680392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.8320809E-03 (-0.5102440E-05) number of electron 75.9999987 magnetization augmentation part 11.1781540 magnetization Broyden mixing: rms(total) = 0.11186E-02 rms(broyden)= 0.11176E-02 rms(prec ) = 0.23868E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8618 6.2059 2.8940 2.3079 2.2008 1.0464 1.0464 1.0601 1.0601 0.9239 0.8672 0.8672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.28120913 -Hartree energ DENC = -7673.49788599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.75165220 PAW double counting = 8713.62692259 -8725.66118561 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1202.11858307 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.87377052 eV energy without entropy = -61.88536696 energy(sigma->0) = -61.87763600 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.6240046E-03 (-0.4396118E-05) number of electron 75.9999987 magnetization augmentation part 11.1782585 magnetization Broyden mixing: rms(total) = 0.83265E-03 rms(broyden)= 0.83240E-03 rms(prec ) = 0.12195E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9159 6.8177 3.2681 2.4640 2.1767 1.1851 1.1851 1.1312 1.0424 1.0424 0.9052 0.8865 0.8865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.28120913 -Hartree energ DENC = -7673.48148781 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.75040197 PAW double counting = 8714.69393438 -8726.72825613 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1202.13429630 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.87439453 eV energy without entropy = -61.88599097 energy(sigma->0) = -61.87826001 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1880556E-03 (-0.9629744E-06) number of electron 75.9999987 magnetization augmentation part 11.1781678 magnetization Broyden mixing: rms(total) = 0.46640E-03 rms(broyden)= 0.46624E-03 rms(prec ) = 0.64590E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9722 7.2315 3.6596 2.5497 2.1170 2.1170 1.1789 1.0745 1.0745 0.9235 0.9721 0.9721 0.8839 0.8839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.28120913 -Hartree energ DENC = -7673.48434439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.75100078 PAW double counting = 8713.47723333 -8725.51207502 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1202.13170664 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.87458258 eV energy without entropy = -61.88617902 energy(sigma->0) = -61.87844806 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 619 total energy-change (2. order) :-0.6915454E-04 (-0.3673308E-06) number of electron 75.9999987 magnetization augmentation part 11.1781840 magnetization Broyden mixing: rms(total) = 0.15648E-03 rms(broyden)= 0.15639E-03 rms(prec ) = 0.25121E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0405 7.9003 4.1901 2.5907 2.3986 2.0576 1.3666 1.2575 1.0801 1.0801 0.9140 0.9749 0.9749 0.8905 0.8905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.28120913 -Hartree energ DENC = -7673.48007143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.75096537 PAW double counting = 8712.65547428 -8724.69011064 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1202.13621867 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.87465174 eV energy without entropy = -61.88624818 energy(sigma->0) = -61.87851722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2518168E-04 (-0.1550232E-06) number of electron 75.9999987 magnetization augmentation part 11.1781870 magnetization Broyden mixing: rms(total) = 0.11111E-03 rms(broyden)= 0.11100E-03 rms(prec ) = 0.15555E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0586 8.0814 4.5378 2.9341 2.4756 1.8887 1.8887 1.1439 1.1439 1.0799 1.0799 0.9035 0.9716 0.9716 0.8891 0.8891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.28120913 -Hartree energ DENC = -7673.48029959 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.75100741 PAW double counting = 8712.38875707 -8724.42341015 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1202.13604102 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.87467692 eV energy without entropy = -61.88627336 energy(sigma->0) = -61.87854240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 583 total energy-change (2. order) :-0.1176719E-04 (-0.5245900E-07) number of electron 75.9999987 magnetization augmentation part 11.1781841 magnetization Broyden mixing: rms(total) = 0.44600E-04 rms(broyden)= 0.44563E-04 rms(prec ) = 0.65238E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0592 8.2179 4.7816 3.0403 2.4755 2.2666 1.8584 1.1667 1.1667 0.8886 0.8886 1.1058 1.1058 1.0764 0.9122 0.9982 0.9982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.28120913 -Hartree energ DENC = -7673.47921826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.75098662 PAW double counting = 8712.38401911 -8724.41861678 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1202.13716873 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.87468868 eV energy without entropy = -61.88628513 energy(sigma->0) = -61.87855416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 577 total energy-change (2. order) :-0.5624134E-05 (-0.2409272E-07) number of electron 75.9999987 magnetization augmentation part 11.1781841 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 2057.28120913 -Hartree energ DENC = -7673.47802157 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.75096128 PAW double counting = 8712.48424675 -8724.51880694 entropy T*S EENTRO = 0.01159644 eigenvalues EBANDS = -1202.13838320 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -61.87469431 eV energy without entropy = -61.88629075 energy(sigma->0) = -61.87855979 -------------------------------------------------------------------------------------------------------- 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 -96.8140 2 -95.4788 3 -77.7878 4 -86.6566 5 -86.5749 6 -86.6198 7 -84.9102 8 -84.4153 9 -87.6598 10 -85.0545 11 -87.1060 12 -84.4256 E-fermi : -7.0719 XC(G=0): -2.1527 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -32.8418 2.00000 2 -31.2454 2.00000 3 -30.6839 2.00000 4 -30.6163 2.00000 5 -30.5519 2.00000 6 -29.4831 2.00000 7 -28.8784 2.00000 8 -28.6840 2.00000 9 -28.0823 2.00000 10 -20.8168 2.00000 11 -15.2569 2.00000 12 -14.5972 2.00000 13 -13.9614 2.00000 14 -13.7145 2.00000 15 -12.9985 2.00000 16 -12.8157 2.00000 17 -12.6665 2.00000 18 -11.7622 2.00000 19 -11.7052 2.00000 20 -11.4875 2.00000 21 -11.4557 2.00000 22 -11.4160 2.00000 23 -11.3906 2.00000 24 -11.0119 2.00000 25 -10.9279 2.00000 26 -10.7963 2.00000 27 -10.6145 2.00000 28 -10.4185 2.00000 29 -10.1247 2.00000 30 -9.9785 2.00000 31 -9.7177 2.00000 32 -9.5055 2.00000 33 -9.3461 2.00000 34 -8.9314 2.00000 35 -8.8116 2.00000 36 -8.5345 2.00000 37 -7.9642 2.00000 38 -7.2387 1.99642 39 -4.6959 -0.00000 40 -1.4719 0.00000 41 -1.1863 0.00000 42 0.2060 0.00000 43 0.6255 0.00000 44 1.1176 0.00000 45 1.3457 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -32.8429 2.00000 2 -31.2468 2.00000 3 -30.6854 2.00000 4 -30.6176 2.00000 5 -30.5532 2.00000 6 -29.4841 2.00000 7 -28.8799 2.00000 8 -28.6852 2.00000 9 -28.0839 2.00000 10 -20.8172 2.00000 11 -15.2576 2.00000 12 -14.5982 2.00000 13 -13.9624 2.00000 14 -13.7153 2.00000 15 -12.9995 2.00000 16 -12.8166 2.00000 17 -12.6676 2.00000 18 -11.7629 2.00000 19 -11.7062 2.00000 20 -11.4888 2.00000 21 -11.4571 2.00000 22 -11.4175 2.00000 23 -11.3920 2.00000 24 -11.0133 2.00000 25 -10.9294 2.00000 26 -10.7978 2.00000 27 -10.6156 2.00000 28 -10.4201 2.00000 29 -10.1262 2.00000 30 -9.9796 2.00000 31 -9.7188 2.00000 32 -9.5071 2.00000 33 -9.3472 2.00000 34 -8.9328 2.00000 35 -8.8128 2.00000 36 -8.5360 2.00000 37 -7.9657 2.00000 38 -7.2403 2.00013 39 -4.6977 -0.00000 40 -1.4875 0.00000 41 -1.1627 0.00000 42 0.2591 0.00000 43 0.6330 0.00000 44 0.8616 0.00000 45 1.3850 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -32.8429 2.00000 2 -31.2469 2.00000 3 -30.6855 2.00000 4 -30.6176 2.00000 5 -30.5530 2.00000 6 -29.4844 2.00000 7 -28.8796 2.00000 8 -28.6855 2.00000 9 -28.0837 2.00000 10 -20.8171 2.00000 11 -15.2573 2.00000 12 -14.5982 2.00000 13 -13.9627 2.00000 14 -13.7160 2.00000 15 -13.0004 2.00000 16 -12.8165 2.00000 17 -12.6659 2.00000 18 -11.7579 2.00000 19 -11.7069 2.00000 20 -11.4873 2.00000 21 -11.4500 2.00000 22 -11.4214 2.00000 23 -11.3946 2.00000 24 -11.0152 2.00000 25 -10.9343 2.00000 26 -10.8015 2.00000 27 -10.6164 2.00000 28 -10.4196 2.00000 29 -10.1248 2.00000 30 -9.9797 2.00000 31 -9.7176 2.00000 32 -9.5066 2.00000 33 -9.3476 2.00000 34 -8.9317 2.00000 35 -8.8129 2.00000 36 -8.5354 2.00000 37 -7.9657 2.00000 38 -7.2409 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-2.072 0.157 0.030 0.739 ------------------------ 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 -68.30033 3328.18638 -1202.60974 147.73964 -37.14979 -220.44434 Hartree 1783.61171 5031.83480 858.02729 65.76907 -14.87764 -165.84846 E(xc) -407.99619 -408.12041 -408.58743 0.32904 -0.10248 -0.27959 Local -2789.99612 -9457.75362 -749.66966 -193.67717 64.51854 378.51032 n-local -304.63155 -309.54925 -305.70292 1.13387 4.19023 0.04709 augment 149.58796 152.69733 151.48201 -2.10134 -1.82102 0.86833 Kinetic 1604.45749 1631.84413 1626.32543 -15.53473 -17.14116 6.19523 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -13.1883989 -10.7820014 -10.6563693 3.6583704 -2.3833255 -0.9514206 in kB -21.1301537 -17.2746781 -17.0733933 5.8613582 -3.8185100 -1.5243445 external PRESSURE = -18.4927417 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 ----------------------------------------------------------------------------------------------- 0.468E+02 -.354E+02 0.582E+01 -.469E+02 0.371E+02 -.559E+01 0.247E+00 -.229E+01 -.350E+00 0.273E-04 0.786E-04 0.855E-04 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-.219E+03 -.374E+03 0.277E+02 0.144E+02 0.364E+02 0.702E-04 0.115E-03 0.462E-05 -.703E+02 0.313E+02 0.426E+03 0.755E+02 -.358E+02 -.454E+03 -.597E+01 0.620E+01 0.275E+02 -.304E-04 0.234E-03 0.133E-03 -.427E+03 0.174E+03 -.866E+01 0.468E+03 -.180E+03 0.904E+01 -.424E+02 0.668E+01 -.688E+00 -.412E-04 0.858E-04 0.230E-04 ----------------------------------------------------------------------------------------------- -.515E+00 0.595E+01 0.188E+02 -.568E-13 0.568E-13 0.000E+00 0.507E+00 -.595E+01 -.188E+02 0.692E-04 0.576E-03 0.494E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 3.06530 7.63828 5.29753 0.118899 -0.548936 -0.118206 3.47648 3.39450 5.23237 0.727737 -0.452252 0.538861 4.14790 6.07545 5.30909 0.350256 -0.291198 -0.250709 3.15214 8.45210 3.95151 -0.053366 -0.092595 -0.032077 3.85574 8.36572 6.45662 -0.147267 -0.036315 -0.046749 1.58091 7.32583 5.72593 0.246087 -0.029845 -0.164892 2.48403 4.52755 5.87054 0.216413 -0.432951 0.243883 3.35192 2.30283 6.39174 -0.596548 -0.476343 0.222208 5.35325 6.58608 4.90683 0.713692 0.544454 -0.103243 2.60714 2.89791 3.97997 0.685433 -0.239985 0.014188 4.02749 4.95613 4.15296 -0.705530 1.651237 0.009458 5.14174 3.20513 5.19761 -1.555805 0.404730 -0.312723 ----------------------------------------------------------------------------------- total drift: -0.008351 0.003613 0.025951 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -61.8746943083 eV energy without entropy= -61.8862907500 energy(sigma->0) = -61.87855979 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 0.630 0.922 0.478 2.029 2 0.591 0.879 0.489 1.959 3 1.088 1.773 0.034 2.894 4 1.478 3.741 0.006 5.225 5 1.478 3.740 0.006 5.224 6 1.478 3.739 0.006 5.223 7 1.474 3.752 0.005 5.230 8 1.473 3.759 0.006 5.238 9 1.495 3.652 0.014 5.161 10 1.474 3.748 0.006 5.227 11 1.496 3.638 0.006 5.140 12 1.476 3.726 0.005 5.207 -------------------------------------------------- tot 15.63 37.07 1.06 53.76 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): 186.761 User time (sec): 185.781 System time (sec): 0.980 Elapsed time (sec): 187.389 Maximum memory used (kb): 912284. Average memory used (kb): N/A Minor page faults: 173695 Major page faults: 0 Voluntary context switches: 4825