vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.19 22:53:09 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 0.299 0.757 0.544- 6 1.57 5 1.58 4 1.58 3 1.72 2 0.284 0.417 0.544- 8 1.53 7 1.54 10 1.57 3 1.92 3 0.353 0.595 0.527- 9 1.43 1 1.72 2 1.92 4 0.313 0.837 0.408- 1 1.58 5 0.384 0.833 0.654- 1 1.58 6 0.148 0.749 0.589- 1 1.57 7 0.147 0.445 0.608- 2 1.54 8 0.361 0.322 0.635- 2 1.53 9 0.488 0.596 0.479- 3 1.43 10 0.269 0.350 0.402- 2 1.57 11 0.532 0.335 0.387- 12 1.42 12 0.646 0.337 0.470- 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) 0.299220910 0.757304290 0.544398940 0.283761220 0.416503630 0.543998200 0.353354130 0.594810510 0.527266790 0.312723150 0.836889070 0.408203090 0.384133070 0.833499160 0.653827630 0.148343420 0.748566700 0.588716890 0.146555410 0.444929440 0.608086000 0.361377820 0.321532390 0.634898000 0.487954330 0.595905570 0.478928390 0.268846950 0.350441880 0.402341810 0.531662770 0.335413520 0.386630150 0.646470550 0.336955620 0.469974840 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) 0.29922091 0.75730429 0.54439894 0.28376122 0.41650363 0.54399820 0.35335413 0.59481051 0.52726679 0.31272315 0.83688907 0.40820309 0.38413307 0.83349916 0.65382763 0.14834342 0.74856670 0.58871689 0.14655541 0.44492944 0.60808600 0.36137782 0.32153239 0.63489800 0.48795433 0.59590557 0.47892839 0.26884695 0.35044188 0.40234181 0.53166277 0.33541352 0.38663015 0.64647055 0.33695562 0.46997484 position of ions in cartesian coordinates (Angst): 2.99220910 7.57304290 5.44398940 2.83761220 4.16503630 5.43998200 3.53354130 5.94810510 5.27266790 3.12723150 8.36889070 4.08203090 3.84133070 8.33499160 6.53827630 1.48343420 7.48566700 5.88716890 1.46555410 4.44929440 6.08086000 3.61377820 3.21532390 6.34898000 4.87954330 5.95905570 4.78928390 2.68846950 3.50441880 4.02341810 5.31662770 3.35413520 3.86630150 6.46470550 3.36955620 4.69974840 -------------------------------------------------------------------------------------------------------- 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 2282 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) : 0.8032679E+03 (-0.2580546E+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 = 1526.48301587 -Hartree energ DENC = -7025.45828900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.36803029 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = -0.00083645 eigenvalues EBANDS = -445.93790626 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 803.26788310 eV energy without entropy = 803.26871955 energy(sigma->0) = 803.26816192 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1123 total energy-change (2. order) :-0.6950215E+03 (-0.6788769E+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 = 1526.48301587 -Hartree energ DENC = -7025.45828900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.36803029 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00220635 eigenvalues EBANDS = -1140.96247572 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 108.24635644 eV energy without entropy = 108.24415009 energy(sigma->0) = 108.24562099 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 816 total energy-change (2. order) :-0.1673418E+03 (-0.1667404E+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 = 1526.48301587 -Hartree energ DENC = -7025.45828900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.36803029 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.00144948 eigenvalues EBANDS = -1308.30347315 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.09539786 eV energy without entropy = -59.09684734 energy(sigma->0) = -59.09588102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.5421846E+01 (-0.5407889E+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 = 1526.48301587 -Hartree energ DENC = -7025.45828900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.36803029 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159962 eigenvalues EBANDS = -1313.73546929 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.51724386 eV energy without entropy = -64.52884348 energy(sigma->0) = -64.52111040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.6016480E-01 (-0.6005398E-01) number of electron 75.9999955 magnetization augmentation part 11.9115212 magnetization Broyden mixing: rms(total) = 0.20961E+01 rms(broyden)= 0.20872E+01 rms(prec ) = 0.23779E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1526.48301587 -Hartree energ DENC = -7025.45828900 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 334.36803029 PAW double counting = 5234.05062584 -5245.96926097 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1313.79563094 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -64.57740866 eV energy without entropy = -64.58900513 energy(sigma->0) = -64.58127415 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) : 0.5081469E+01 (-0.1771349E+01) number of electron 75.9999956 magnetization augmentation part 11.2242034 magnetization Broyden mixing: rms(total) = 0.11281E+01 rms(broyden)= 0.11274E+01 rms(prec ) = 0.11861E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3688 1.3688 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1526.48301587 -Hartree energ DENC = -7115.10329727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 340.33728243 PAW double counting = 6567.78022676 -6581.98791048 entropy T*S EENTRO = 0.01159646 eigenvalues EBANDS = -1222.74935711 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.49593957 eV energy without entropy = -59.50753602 energy(sigma->0) = -59.49980505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 881 total energy-change (2. order) : 0.2724899E+00 (-0.8991353E-01) number of electron 75.9999956 magnetization augmentation part 11.1693233 magnetization Broyden mixing: rms(total) = 0.41460E+00 rms(broyden)= 0.41454E+00 rms(prec ) = 0.44814E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3966 1.0694 1.7238 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1526.48301587 -Hartree energ DENC = -7130.92159780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.44048646 PAW double counting = 8191.43273180 -8204.65792319 entropy T*S EENTRO = 0.01159639 eigenvalues EBANDS = -1208.74426301 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.22344969 eV energy without entropy = -59.23504608 energy(sigma->0) = -59.22731515 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 859 total energy-change (2. order) : 0.1211379E-01 (-0.1331379E-01) number of electron 75.9999956 magnetization augmentation part 11.1742448 magnetization Broyden mixing: rms(total) = 0.13300E+00 rms(broyden)= 0.13298E+00 rms(prec ) = 0.14963E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5294 2.3485 1.1199 1.1199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1526.48301587 -Hartree energ DENC = -7137.61879662 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 341.87829063 PAW double counting = 9004.42820783 -9017.01362007 entropy T*S EENTRO = 0.01159692 eigenvalues EBANDS = -1203.11253424 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.21133590 eV energy without entropy = -59.22293281 energy(sigma->0) = -59.21520154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 931 total energy-change (2. order) :-0.7382091E-02 (-0.1893347E-02) number of electron 75.9999956 magnetization augmentation part 11.1737812 magnetization Broyden mixing: rms(total) = 0.32850E-01 rms(broyden)= 0.32801E-01 rms(prec ) = 0.41050E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4336 2.4208 1.4140 1.0271 0.8724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1526.48301587 -Hartree energ DENC = -7142.50305169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.17246222 PAW double counting = 9337.45985753 -9349.76831610 entropy T*S EENTRO = 0.01167047 eigenvalues EBANDS = -1198.80686008 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.21871799 eV energy without entropy = -59.23038846 energy(sigma->0) = -59.22260815 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 857 total energy-change (2. order) :-0.1055726E-02 (-0.3306348E-03) number of electron 75.9999956 magnetization augmentation part 11.1718183 magnetization Broyden mixing: rms(total) = 0.17817E-01 rms(broyden)= 0.17814E-01 rms(prec ) = 0.24491E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4587 2.4547 1.8203 1.0224 1.0224 0.9735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1526.48301587 -Hartree energ DENC = -7143.70114936 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.21998964 PAW double counting = 9325.37666882 -9337.66683502 entropy T*S EENTRO = 0.01174209 eigenvalues EBANDS = -1197.67570955 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.21977372 eV energy without entropy = -59.23151580 energy(sigma->0) = -59.22368774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 821 total energy-change (2. order) :-0.1477078E-02 (-0.1285120E-03) number of electron 75.9999956 magnetization augmentation part 11.1718411 magnetization Broyden mixing: rms(total) = 0.63223E-02 rms(broyden)= 0.63125E-02 rms(prec ) = 0.12919E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4797 2.4588 2.2251 1.1299 1.0239 1.0202 1.0202 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1526.48301587 -Hartree energ DENC = -7144.52965181 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.23661605 PAW double counting = 9295.29654816 -9307.57627672 entropy T*S EENTRO = 0.01189568 eigenvalues EBANDS = -1196.87590181 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.22125079 eV energy without entropy = -59.23314647 energy(sigma->0) = -59.22521602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 908 total energy-change (2. order) :-0.1385230E-02 (-0.3553739E-04) number of electron 75.9999956 magnetization augmentation part 11.1719834 magnetization Broyden mixing: rms(total) = 0.29798E-02 rms(broyden)= 0.29764E-02 rms(prec ) = 0.80411E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5419 2.8064 2.4274 1.4661 1.1044 0.9929 0.9982 0.9982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1526.48301587 -Hartree energ DENC = -7145.18439277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.24892447 PAW double counting = 9280.81952556 -9293.09792712 entropy T*S EENTRO = 0.01211298 eigenvalues EBANDS = -1196.23639880 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.22263602 eV energy without entropy = -59.23474900 energy(sigma->0) = -59.22667368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 831 total energy-change (2. order) :-0.1282513E-02 (-0.1929005E-04) number of electron 75.9999956 magnetization augmentation part 11.1716503 magnetization Broyden mixing: rms(total) = 0.30393E-02 rms(broyden)= 0.30376E-02 rms(prec ) = 0.55017E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5817 3.0002 2.2688 2.1898 1.0777 1.0685 1.0685 0.9902 0.9902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1526.48301587 -Hartree energ DENC = -7145.76462113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25864968 PAW double counting = 9275.96761286 -9288.24716268 entropy T*S EENTRO = 0.01236173 eigenvalues EBANDS = -1195.66627866 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.22391854 eV energy without entropy = -59.23628027 energy(sigma->0) = -59.22803911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 780 total energy-change (2. order) :-0.1037747E-02 (-0.1617309E-04) number of electron 75.9999956 magnetization augmentation part 11.1714872 magnetization Broyden mixing: rms(total) = 0.12619E-02 rms(broyden)= 0.12577E-02 rms(prec ) = 0.28076E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6359 3.6256 2.4255 2.4255 1.3456 0.9827 0.9827 1.0548 1.0548 0.8260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1526.48301587 -Hartree energ DENC = -7146.12936067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26171339 PAW double counting = 9283.37959414 -9295.65893201 entropy T*S EENTRO = 0.01266335 eigenvalues EBANDS = -1195.30615413 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.22495628 eV energy without entropy = -59.23761963 energy(sigma->0) = -59.22917740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 793 total energy-change (2. order) :-0.3937423E-03 (-0.6357034E-05) number of electron 75.9999956 magnetization augmentation part 11.1716384 magnetization Broyden mixing: rms(total) = 0.98067E-03 rms(broyden)= 0.97820E-03 rms(prec ) = 0.17562E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6994 4.5602 2.4877 2.4877 1.5742 0.9780 0.9780 1.1053 0.9903 0.9162 0.9162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1526.48301587 -Hartree energ DENC = -7146.28283057 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26084681 PAW double counting = 9284.84687581 -9297.12545142 entropy T*S EENTRO = 0.01288041 eigenvalues EBANDS = -1195.15319072 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.22535003 eV energy without entropy = -59.23823044 energy(sigma->0) = -59.22964350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.1864059E-03 (-0.1148841E-05) number of electron 75.9999956 magnetization augmentation part 11.1716499 magnetization Broyden mixing: rms(total) = 0.59463E-03 rms(broyden)= 0.59362E-03 rms(prec ) = 0.11244E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8389 5.7867 2.7888 2.5388 1.8680 0.9752 0.9752 1.3036 1.1171 1.1171 0.9393 0.8177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1526.48301587 -Hartree energ DENC = -7146.33402357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.26014565 PAW double counting = 9284.69081507 -9296.96970971 entropy T*S EENTRO = 0.01298860 eigenvalues EBANDS = -1195.10127213 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.22553643 eV energy without entropy = -59.23852503 energy(sigma->0) = -59.22986596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 597 total energy-change (2. order) :-0.1975235E-03 (-0.1456744E-05) number of electron 75.9999956 magnetization augmentation part 11.1716201 magnetization Broyden mixing: rms(total) = 0.33024E-03 rms(broyden)= 0.32924E-03 rms(prec ) = 0.61830E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9155 6.7916 2.9049 2.5549 2.1869 1.5676 0.9650 0.9650 1.1695 1.0283 1.0283 1.0122 0.8110 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1526.48301587 -Hartree energ DENC = -7146.35303291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25963543 PAW double counting = 9284.54738191 -9296.82693108 entropy T*S EENTRO = 0.01307903 eigenvalues EBANDS = -1195.08138599 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.22573396 eV energy without entropy = -59.23881299 energy(sigma->0) = -59.23009363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.1010666E-03 (-0.6771270E-06) number of electron 75.9999956 magnetization augmentation part 11.1716115 magnetization Broyden mixing: rms(total) = 0.17284E-03 rms(broyden)= 0.17227E-03 rms(prec ) = 0.33061E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9784 7.6402 3.1920 2.6673 2.3245 1.7162 1.2600 0.9735 0.9735 1.1097 1.1097 0.9665 0.8928 0.8928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1526.48301587 -Hartree energ DENC = -7146.35055725 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25938453 PAW double counting = 9283.78119584 -9296.06098394 entropy T*S EENTRO = 0.01312155 eigenvalues EBANDS = -1195.08351541 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.22583502 eV energy without entropy = -59.23895657 energy(sigma->0) = -59.23020887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.4667566E-04 (-0.3191188E-06) number of electron 75.9999956 magnetization augmentation part 11.1716273 magnetization Broyden mixing: rms(total) = 0.12318E-03 rms(broyden)= 0.12279E-03 rms(prec ) = 0.19551E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9893 7.8978 3.6234 2.6437 2.1339 2.1339 1.2960 1.2960 0.9787 0.9787 1.0951 1.0951 0.9683 0.8549 0.8549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1526.48301587 -Hartree energ DENC = -7146.34562007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25913887 PAW double counting = 9283.71518226 -9295.99480591 entropy T*S EENTRO = 0.01314825 eigenvalues EBANDS = -1195.08844475 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.22588170 eV energy without entropy = -59.23902994 energy(sigma->0) = -59.23026445 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 583 total energy-change (2. order) :-0.1726122E-04 (-0.1192352E-06) number of electron 75.9999956 magnetization augmentation part 11.1716201 magnetization Broyden mixing: rms(total) = 0.58138E-04 rms(broyden)= 0.57968E-04 rms(prec ) = 0.11330E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.1061 8.4764 4.4948 2.8446 2.3908 2.3908 1.6940 1.2474 1.2474 0.9743 0.9743 1.0886 1.0886 0.9334 0.8733 0.8733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1526.48301587 -Hartree energ DENC = -7146.34403821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25913484 PAW double counting = 9283.89930767 -9296.17894483 entropy T*S EENTRO = 0.01315998 eigenvalues EBANDS = -1195.09003806 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.22589896 eV energy without entropy = -59.23905894 energy(sigma->0) = -59.23028562 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 560 total energy-change (2. order) :-0.1113704E-04 (-0.8592494E-07) number of electron 75.9999956 magnetization augmentation part 11.1716195 magnetization Broyden mixing: rms(total) = 0.32774E-04 rms(broyden)= 0.32613E-04 rms(prec ) = 0.60755E-04 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0787 8.7478 4.7742 2.9560 2.4291 2.2100 1.7822 1.2762 1.2762 0.9749 0.9749 1.0907 1.0907 1.0062 0.9027 0.8834 0.8834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1526.48301587 -Hartree energ DENC = -7146.34312432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25911902 PAW double counting = 9283.95541719 -9296.23500459 entropy T*S EENTRO = 0.01317111 eigenvalues EBANDS = -1195.09100815 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.22591010 eV energy without entropy = -59.23908121 energy(sigma->0) = -59.23030047 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 475 total energy-change (2. order) :-0.7251610E-06 (-0.1727790E-07) number of electron 75.9999956 magnetization augmentation part 11.1716195 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 20.07863603 Ewald energy TEWEN = 1526.48301587 -Hartree energ DENC = -7146.34256656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 342.25907931 PAW double counting = 9283.90735410 -9296.18693317 entropy T*S EENTRO = 0.01317461 eigenvalues EBANDS = -1195.09153876 atomic energy EATOM = 6405.65386775 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -59.22591082 eV energy without entropy = -59.23908543 energy(sigma->0) = -59.23030236 -------------------------------------------------------------------------------------------------------- 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 -95.3799 2 -95.9187 3 -74.6411 4 -85.5065 5 -85.4890 6 -85.6862 7 -86.0854 8 -86.3080 9 -85.7598 10 -85.9849 11 -87.3814 12 -87.2774 E-fermi : -5.7398 XC(G=0): -2.2187 alpha+bet : -1.1474 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -33.1867 2.00000 2 -31.0254 2.00000 3 -30.3237 2.00000 4 -30.2698 2.00000 5 -30.1267 2.00000 6 -30.0561 2.00000 7 -29.6047 2.00000 8 -29.4586 2.00000 9 -26.9590 2.00000 10 -19.7907 2.00000 11 -14.6613 2.00000 12 -14.4622 2.00000 13 -13.8193 2.00000 14 -12.7910 2.00000 15 -12.5215 2.00000 16 -12.4423 2.00000 17 -12.2870 2.00000 18 -12.0064 2.00000 19 -11.9550 2.00000 20 -11.8611 2.00000 21 -11.8558 2.00000 22 -11.1277 2.00000 23 -11.0732 2.00000 24 -10.9129 2.00000 25 -10.6540 2.00000 26 -10.4938 2.00000 27 -10.4852 2.00000 28 -10.3913 2.00000 29 -10.3648 2.00000 30 -10.2410 2.00000 31 -9.9353 2.00000 32 -9.8686 2.00000 33 -9.6981 2.00000 34 -9.4136 2.00000 35 -8.6572 2.00000 36 -8.6307 2.00000 37 -8.1872 2.00000 38 -5.9084 2.00053 39 -5.2344 -0.00205 40 -1.6101 -0.00000 41 -0.8266 -0.00000 42 0.6149 0.00000 43 0.9251 0.00000 44 1.3425 0.00000 45 1.3978 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -33.1880 2.00000 2 -31.0268 2.00000 3 -30.3251 2.00000 4 -30.2709 2.00000 5 -30.1279 2.00000 6 -30.0575 2.00000 7 -29.6061 2.00000 8 -29.4600 2.00000 9 -26.9607 2.00000 10 -19.7911 2.00000 11 -14.6626 2.00000 12 -14.4628 2.00000 13 -13.8201 2.00000 14 -12.7922 2.00000 15 -12.5226 2.00000 16 -12.4432 2.00000 17 -12.2878 2.00000 18 -12.0072 2.00000 19 -11.9564 2.00000 20 -11.8619 2.00000 21 -11.8572 2.00000 22 -11.1288 2.00000 23 -11.0742 2.00000 24 -10.9145 2.00000 25 -10.6554 2.00000 26 -10.4947 2.00000 27 -10.4867 2.00000 28 -10.3928 2.00000 29 -10.3661 2.00000 30 -10.2421 2.00000 31 -9.9371 2.00000 32 -9.8704 2.00000 33 -9.6996 2.00000 34 -9.4150 2.00000 35 -8.6595 2.00000 36 -8.6329 2.00000 37 -8.1895 2.00000 38 -5.9097 2.00326 39 -5.2381 -0.00223 40 -1.6217 -0.00000 41 -0.7846 -0.00000 42 0.6950 0.00000 43 0.7547 0.00000 44 1.1970 0.00000 45 1.5109 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -33.1882 2.00000 2 -31.0267 2.00000 3 -30.3246 2.00000 4 -30.2714 2.00000 5 -30.1280 2.00000 6 -30.0573 2.00000 7 -29.6062 2.00000 8 -29.4602 2.00000 9 -26.9603 2.00000 10 -19.7911 2.00000 11 -14.6621 2.00000 12 -14.4635 2.00000 13 -13.8194 2.00000 14 -12.7917 2.00000 15 -12.5225 2.00000 16 -12.4428 2.00000 17 -12.2882 2.00000 18 -12.0077 2.00000 19 -11.9565 2.00000 20 -11.8621 2.00000 21 -11.8569 2.00000 22 -11.1292 2.00000 23 -11.0720 2.00000 24 -10.9137 2.00000 25 -10.6548 2.00000 26 -10.4961 2.00000 27 -10.4868 2.00000 28 -10.3925 2.00000 29 -10.3675 2.00000 30 -10.2424 2.00000 31 -9.9367 2.00000 32 -9.8712 2.00000 33 -9.6993 2.00000 34 -9.4155 2.00000 35 -8.6591 2.00000 36 -8.6329 2.00000 37 -8.1914 2.00000 38 -5.9095 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-2.179 0.098 0.001 0.782 ------------------------ 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 964.73734 1858.97444 -1297.23369 -304.76989 172.52338 -342.74079 Hartree 2645.34209 3776.03326 724.96688 -241.85388 152.08834 -322.12321 E(xc) -407.68253 -408.45906 -408.43444 0.06355 0.02367 -0.07102 Local -4648.63478 -6768.92549 -525.35148 544.32299 -324.53510 679.99828 n-local -299.35816 -310.01657 -308.30196 -1.83597 -0.08256 2.72734 augment 143.32803 158.07143 151.07931 0.06810 -0.02154 -4.25055 Kinetic 1576.50157 1658.82996 1634.60767 0.74067 0.00551 -13.10871 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -5.6878112 -15.4134033 -8.5890705 -3.2644362 0.0017026 0.4313437 in kB -9.1128822 -24.6950054 -13.7612140 -5.2302057 0.0027279 0.6910891 external PRESSURE = -15.8563672 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 ----------------------------------------------------------------------------------------------- 0.171E+02 -.462E+02 -.880E+01 -.170E+02 0.436E+02 0.883E+01 0.141E+00 0.197E+01 -.150E+00 0.152E-03 0.146E-04 -.516E-04 0.277E+02 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# of ion s p d tot ------------------------------------------ 1 0.627 0.966 0.521 2.115 2 0.627 0.963 0.536 2.125 3 0.974 2.048 0.020 3.042 4 1.475 3.751 0.006 5.231 5 1.475 3.752 0.006 5.233 6 1.474 3.754 0.006 5.235 7 1.475 3.768 0.007 5.250 8 1.476 3.771 0.007 5.253 9 1.489 3.651 0.011 5.151 10 1.475 3.754 0.006 5.235 11 1.510 3.542 0.011 5.062 12 1.510 3.538 0.011 5.059 -------------------------------------------------- tot 15.59 37.26 1.15 53.99 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): 180.480 User time (sec): 179.000 System time (sec): 1.480 Elapsed time (sec): 180.641 Maximum memory used (kb): 914056. Average memory used (kb): N/A Minor page faults: 175969 Major page faults: 0 Voluntary context switches: 3412