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 2024.09.30 04:11:11 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 = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom 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 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 H 15Jun2001 local pseudopotential 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 PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 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 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 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 = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (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 0.475 0.234 0.487- 5 1.64 6 1.64 2 0.538 0.495 0.481- 6 1.65 8 1.65 3 0.300 0.362 0.651- 5 1.63 7 1.64 4 0.227 0.589 0.516- 18 0.97 7 1.67 5 0.331 0.227 0.565- 9 1.48 10 1.49 3 1.63 1 1.64 6 0.595 0.342 0.461- 12 1.48 11 1.50 1 1.64 2 1.65 7 0.257 0.520 0.665- 14 1.47 13 1.48 3 1.64 4 1.67 8 0.550 0.653 0.436- 16 1.47 15 1.49 17 1.52 2 1.65 9 0.338 0.117 0.663- 5 1.48 10 0.225 0.203 0.462- 5 1.49 11 0.648 0.321 0.323- 6 1.50 12 0.701 0.315 0.562- 6 1.48 13 0.135 0.528 0.747- 7 1.48 14 0.367 0.589 0.735- 7 1.47 15 0.452 0.733 0.515- 8 1.49 16 0.517 0.664 0.293- 8 1.47 17 0.688 0.706 0.470- 8 1.52 18 0.267 0.676 0.501- 4 0.97 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) 0.474543460 0.233899380 0.486778120 0.537954620 0.494533850 0.480735180 0.299700120 0.362197530 0.650655160 0.227244690 0.588677620 0.515670190 0.330824200 0.227428900 0.564950160 0.595419410 0.341536230 0.461233240 0.256988670 0.520330150 0.664926680 0.549884300 0.652843960 0.435849090 0.337711780 0.116713650 0.662554520 0.225390250 0.203407150 0.462240680 0.648385560 0.321282990 0.322806970 0.701268500 0.314799500 0.561802420 0.134502570 0.527593870 0.747249540 0.366662090 0.589261830 0.735275360 0.451567980 0.732512180 0.514707950 0.516715350 0.664170250 0.292774740 0.687902780 0.705824590 0.469938300 0.267419680 0.675504300 0.500909840 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 13 13 14 14 15 15 16 16 17 17 18 18 ---------------------------------------------------------------------------------------- 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= 35 number of dos NEDOS = 301 number of ions NIONS = 18 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 125000 max r-space proj IRMAX = 1427 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 = 4 4 10 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 = 605.4 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 = 16.00 28.09 1.00 Ionic Valenz ZVAL = 6.00 4.00 1.00 Atomic Wigner-Seitz radii RWIGS = 0.73 1.11 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 50.0000 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 = 0.71E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 55.56 374.91 Fermi-wavevector in a.u.,A,eV,Ry = 0.603112 1.139717 4.949043 0.363744 Thomas-Fermi vector in A = 1.655972 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 10 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) 0.47454346 0.23389938 0.48677812 0.53795462 0.49453385 0.48073518 0.29970012 0.36219753 0.65065516 0.22724469 0.58867762 0.51567019 0.33082420 0.22742890 0.56495016 0.59541941 0.34153623 0.46123324 0.25698867 0.52033015 0.66492668 0.54988430 0.65284396 0.43584909 0.33771178 0.11671365 0.66255452 0.22539025 0.20340715 0.46224068 0.64838556 0.32128299 0.32280697 0.70126850 0.31479950 0.56180242 0.13450257 0.52759387 0.74724954 0.36666209 0.58926183 0.73527536 0.45156798 0.73251218 0.51470795 0.51671535 0.66417025 0.29277474 0.68790278 0.70582459 0.46993830 0.26741968 0.67550430 0.50090984 position of ions in cartesian coordinates (Angst): 4.74543460 2.33899380 4.86778120 5.37954620 4.94533850 4.80735180 2.99700120 3.62197530 6.50655160 2.27244690 5.88677620 5.15670190 3.30824200 2.27428900 5.64950160 5.95419410 3.41536230 4.61233240 2.56988670 5.20330150 6.64926680 5.49884300 6.52843960 4.35849090 3.37711780 1.16713650 6.62554520 2.25390250 2.03407150 4.62240680 6.48385560 3.21282990 3.22806970 7.01268500 3.14799500 5.61802420 1.34502570 5.27593870 7.47249540 3.66662090 5.89261830 7.35275360 4.51567980 7.32512180 5.14707950 5.16715350 6.64170250 2.92774740 6.87902780 7.05824590 4.69938300 2.67419680 6.75504300 5.00909840 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. 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 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1341 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 : 632 total energy-change (2. order) : 0.3679629E+03 (-0.1433255E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.41976387 -Hartree energ DENC = -2808.44062185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13657049 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00624779 eigenvalues EBANDS = -271.87134187 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.96294083 eV energy without entropy = 367.96918862 energy(sigma->0) = 367.96502343 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3653536E+03 (-0.3519640E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.41976387 -Hartree energ DENC = -2808.44062185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13657049 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00419793 eigenvalues EBANDS = -637.23536342 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.60936500 eV energy without entropy = 2.60516707 energy(sigma->0) = 2.60796569 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.9777712E+02 (-0.9743731E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.41976387 -Hartree energ DENC = -2808.44062185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13657049 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01429161 eigenvalues EBANDS = -735.02257353 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.16775143 eV energy without entropy = -95.18204303 energy(sigma->0) = -95.17251530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4772287E+01 (-0.4761000E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.41976387 -Hartree energ DENC = -2808.44062185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13657049 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01808594 eigenvalues EBANDS = -739.79865461 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.94003818 eV energy without entropy = -99.95812412 energy(sigma->0) = -99.94606683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9721697E-01 (-0.9716678E-01) number of electron 49.9999997 magnetization augmentation part 2.6649933 magnetization Broyden mixing: rms(total) = 0.22211E+01 rms(broyden)= 0.22200E+01 rms(prec ) = 0.27268E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.41976387 -Hartree energ DENC = -2808.44062185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.13657049 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01784519 eigenvalues EBANDS = -739.89563084 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.03725515 eV energy without entropy = -100.05510035 energy(sigma->0) = -100.04320355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8503038E+01 (-0.3026480E+01) number of electron 49.9999995 magnetization augmentation part 2.1087915 magnetization Broyden mixing: rms(total) = 0.11702E+01 rms(broyden)= 0.11699E+01 rms(prec ) = 0.13033E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1782 1.1782 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.41976387 -Hartree energ DENC = -2910.32007006 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.82633894 PAW double counting = 3107.60475331 -3046.00508162 entropy T*S EENTRO = 0.02444116 eigenvalues EBANDS = -634.71951426 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.53421745 eV energy without entropy = -91.55865862 energy(sigma->0) = -91.54236451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8108249E+00 (-0.1834031E+00) number of electron 49.9999994 magnetization augmentation part 2.0200592 magnetization Broyden mixing: rms(total) = 0.48132E+00 rms(broyden)= 0.48125E+00 rms(prec ) = 0.58799E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2653 1.1404 1.3901 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.41976387 -Hartree energ DENC = -2936.91487098 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.92556811 PAW double counting = 4752.16917372 -4690.68874372 entropy T*S EENTRO = 0.02329940 eigenvalues EBANDS = -609.29273414 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.72339254 eV energy without entropy = -90.74669194 energy(sigma->0) = -90.73115901 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3781741E+00 (-0.5439151E-01) number of electron 49.9999995 magnetization augmentation part 2.0440035 magnetization Broyden mixing: rms(total) = 0.16778E+00 rms(broyden)= 0.16776E+00 rms(prec ) = 0.23029E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4701 2.2048 1.1027 1.1027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.41976387 -Hartree energ DENC = -2951.99101061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.13780499 PAW double counting = 5462.50163136 -5401.02642695 entropy T*S EENTRO = 0.02261441 eigenvalues EBANDS = -595.04474669 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34521843 eV energy without entropy = -90.36783284 energy(sigma->0) = -90.35275657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8886799E-01 (-0.1339853E-01) number of electron 49.9999995 magnetization augmentation part 2.0470919 magnetization Broyden mixing: rms(total) = 0.43063E-01 rms(broyden)= 0.43040E-01 rms(prec ) = 0.87950E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5258 2.3834 1.1104 1.1104 1.4992 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.41976387 -Hartree energ DENC = -2968.31865646 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15987096 PAW double counting = 5771.98654306 -5710.57178561 entropy T*S EENTRO = 0.02326437 eigenvalues EBANDS = -579.59050182 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25635044 eV energy without entropy = -90.27961481 energy(sigma->0) = -90.26410523 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) : 0.7993047E-02 (-0.4904125E-02) number of electron 49.9999995 magnetization augmentation part 2.0361365 magnetization Broyden mixing: rms(total) = 0.32770E-01 rms(broyden)= 0.32755E-01 rms(prec ) = 0.56069E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5323 2.2537 2.2537 0.9158 1.1192 1.1192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.41976387 -Hartree energ DENC = -2977.53802998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53249125 PAW double counting = 5809.83116708 -5748.43077697 entropy T*S EENTRO = 0.02335331 eigenvalues EBANDS = -570.72147715 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.24835739 eV energy without entropy = -90.27171071 energy(sigma->0) = -90.25614183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3166833E-02 (-0.6621859E-03) number of electron 49.9999995 magnetization augmentation part 2.0381751 magnetization Broyden mixing: rms(total) = 0.14152E-01 rms(broyden)= 0.14151E-01 rms(prec ) = 0.34234E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5361 2.6291 2.0836 1.0451 1.0451 1.2069 1.2069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.41976387 -Hartree energ DENC = -2978.57808062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47860866 PAW double counting = 5754.38850798 -5692.95478418 entropy T*S EENTRO = 0.02351556 eigenvalues EBANDS = -569.66420669 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25152422 eV energy without entropy = -90.27503979 energy(sigma->0) = -90.25936275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.2979863E-02 (-0.7952148E-03) number of electron 49.9999995 magnetization augmentation part 2.0435952 magnetization Broyden mixing: rms(total) = 0.14335E-01 rms(broyden)= 0.14323E-01 rms(prec ) = 0.25463E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5259 2.6627 2.6627 0.9935 1.1350 1.1350 1.0464 1.0464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.41976387 -Hartree energ DENC = -2981.02248755 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53681681 PAW double counting = 5747.64129206 -5686.19109667 entropy T*S EENTRO = 0.02350123 eigenvalues EBANDS = -567.29744503 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25450409 eV energy without entropy = -90.27800532 energy(sigma->0) = -90.26233783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.2295996E-02 (-0.1965836E-03) number of electron 49.9999995 magnetization augmentation part 2.0411454 magnetization Broyden mixing: rms(total) = 0.73840E-02 rms(broyden)= 0.73816E-02 rms(prec ) = 0.15302E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6786 3.6363 2.4826 2.1338 0.9390 1.0754 1.0754 1.0433 1.0433 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.41976387 -Hartree energ DENC = -2982.36807482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.54756400 PAW double counting = 5734.80295841 -5673.35308274 entropy T*S EENTRO = 0.02342111 eigenvalues EBANDS = -565.96450111 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.25680008 eV energy without entropy = -90.28022119 energy(sigma->0) = -90.26460712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.3371038E-02 (-0.1417522E-03) number of electron 49.9999995 magnetization augmentation part 2.0397876 magnetization Broyden mixing: rms(total) = 0.55098E-02 rms(broyden)= 0.55072E-02 rms(prec ) = 0.90893E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7361 4.5277 2.4738 2.4166 1.1434 1.1434 1.1251 0.9041 0.9456 0.9456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.41976387 -Hartree energ DENC = -2984.01831821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.58664501 PAW double counting = 5745.74901970 -5684.29908344 entropy T*S EENTRO = 0.02340396 eigenvalues EBANDS = -564.35675322 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26017112 eV energy without entropy = -90.28357509 energy(sigma->0) = -90.26797244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2850149E-02 (-0.4003965E-04) number of electron 49.9999995 magnetization augmentation part 2.0390319 magnetization Broyden mixing: rms(total) = 0.48454E-02 rms(broyden)= 0.48446E-02 rms(prec ) = 0.69529E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8441 5.6430 2.7250 2.3334 1.7106 1.0255 1.0255 1.0852 1.0852 0.9038 0.9038 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.41976387 -Hartree energ DENC = -2984.47354852 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59145785 PAW double counting = 5747.34495352 -5685.89780497 entropy T*S EENTRO = 0.02339161 eigenvalues EBANDS = -563.90638582 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26302127 eV energy without entropy = -90.28641288 energy(sigma->0) = -90.27081848 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1605355E-02 (-0.5806472E-04) number of electron 49.9999995 magnetization augmentation part 2.0408370 magnetization Broyden mixing: rms(total) = 0.23712E-02 rms(broyden)= 0.23670E-02 rms(prec ) = 0.35560E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8976 6.3034 2.9832 2.5530 1.8771 1.0003 1.0003 1.1258 1.1258 1.0034 1.0034 0.8976 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.41976387 -Hartree energ DENC = -2984.34209756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57281283 PAW double counting = 5741.30051065 -5679.84901031 entropy T*S EENTRO = 0.02337992 eigenvalues EBANDS = -564.02513723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26462663 eV energy without entropy = -90.28800655 energy(sigma->0) = -90.27241993 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.8085996E-03 (-0.1049445E-04) number of electron 49.9999995 magnetization augmentation part 2.0410193 magnetization Broyden mixing: rms(total) = 0.24629E-02 rms(broyden)= 0.24627E-02 rms(prec ) = 0.30844E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9580 6.9226 3.3195 2.4213 2.4213 1.0334 1.0334 1.3388 1.0925 1.0925 0.9749 0.9749 0.8705 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.41976387 -Hartree energ DENC = -2984.40820169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57328986 PAW double counting = 5743.08030257 -5681.62857034 entropy T*S EENTRO = 0.02338916 eigenvalues EBANDS = -563.96055984 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26543523 eV energy without entropy = -90.28882438 energy(sigma->0) = -90.27323161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.3522675E-03 (-0.7427073E-05) number of electron 49.9999995 magnetization augmentation part 2.0407681 magnetization Broyden mixing: rms(total) = 0.10488E-02 rms(broyden)= 0.10479E-02 rms(prec ) = 0.13482E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9502 7.0664 3.7452 2.5296 2.2551 1.6378 1.0442 1.0442 1.0428 1.0428 1.0642 1.0642 0.9082 0.9082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.41976387 -Hartree energ DENC = -2984.36081803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57058285 PAW double counting = 5744.14265434 -5682.69059720 entropy T*S EENTRO = 0.02338967 eigenvalues EBANDS = -564.00591419 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26578749 eV energy without entropy = -90.28917717 energy(sigma->0) = -90.27358405 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.8670702E-04 (-0.1546702E-05) number of electron 49.9999995 magnetization augmentation part 2.0405087 magnetization Broyden mixing: rms(total) = 0.30602E-03 rms(broyden)= 0.30525E-03 rms(prec ) = 0.47205E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9628 7.3412 4.0685 2.5612 2.5353 1.7649 1.0489 1.0489 1.1049 1.1049 1.0471 1.0471 0.9552 0.9256 0.9256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.41976387 -Hartree energ DENC = -2984.40073995 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57330525 PAW double counting = 5745.51808533 -5684.06678380 entropy T*S EENTRO = 0.02338205 eigenvalues EBANDS = -563.96803815 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26587420 eV energy without entropy = -90.28925625 energy(sigma->0) = -90.27366822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.6680430E-04 (-0.8603587E-06) number of electron 49.9999995 magnetization augmentation part 2.0404031 magnetization Broyden mixing: rms(total) = 0.33848E-03 rms(broyden)= 0.33835E-03 rms(prec ) = 0.42589E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9793 7.6190 4.3511 2.5845 2.5845 2.0108 1.4855 1.0469 1.0469 1.0101 1.0101 1.0912 1.0912 0.9063 0.9255 0.9255 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.41976387 -Hartree energ DENC = -2984.39657824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57334301 PAW double counting = 5745.49270407 -5684.04153713 entropy T*S EENTRO = 0.02338298 eigenvalues EBANDS = -563.97217076 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26594100 eV energy without entropy = -90.28932399 energy(sigma->0) = -90.27373533 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.2563388E-04 (-0.3064195E-06) number of electron 49.9999995 magnetization augmentation part 2.0403624 magnetization Broyden mixing: rms(total) = 0.30448E-03 rms(broyden)= 0.30444E-03 rms(prec ) = 0.37419E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0274 7.9286 4.6934 2.7469 2.7469 2.3512 1.7833 1.0548 1.0548 1.0724 1.0724 1.0803 1.0803 0.9062 0.9062 0.9806 0.9806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.41976387 -Hartree energ DENC = -2984.39406056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57345674 PAW double counting = 5745.28042872 -5683.82940402 entropy T*S EENTRO = 0.02338180 eigenvalues EBANDS = -563.97468438 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26596664 eV energy without entropy = -90.28934843 energy(sigma->0) = -90.27376057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.7903519E-05 (-0.1780114E-06) number of electron 49.9999995 magnetization augmentation part 2.0403624 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1015.41976387 -Hartree energ DENC = -2984.38394674 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57285589 PAW double counting = 5744.70263613 -5683.25147665 entropy T*S EENTRO = 0.02338136 eigenvalues EBANDS = -563.98433960 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26597454 eV energy without entropy = -90.28935590 energy(sigma->0) = -90.27376833 -------------------------------------------------------------------------------------------------------- average (electrostatic) potential at core the test charge radii are 0.7215 0.9892 0.5201 (the norm of the test charge is 1.0000) 1 -79.6966 2 -79.7897 3 -79.6514 4 -79.5115 5 -93.0306 6 -93.1509 7 -92.9108 8 -92.9822 9 -39.6093 10 -39.6014 11 -39.6554 12 -39.6218 13 -39.4409 14 -39.5598 15 -40.0930 16 -40.0018 17 -39.7771 18 -43.8894 E-fermi : -5.6897 XC(G=0): -2.6206 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2556 2.00000 2 -23.9780 2.00000 3 -23.7009 2.00000 4 -23.3878 2.00000 5 -14.0464 2.00000 6 -13.4596 2.00000 7 -12.5517 2.00000 8 -11.4758 2.00000 9 -10.6321 2.00000 10 -9.8070 2.00000 11 -9.7143 2.00000 12 -9.2978 2.00000 13 -8.8934 2.00000 14 -8.7565 2.00000 15 -8.5078 2.00000 16 -8.0734 2.00000 17 -7.9014 2.00000 18 -7.7221 2.00000 19 -7.2203 2.00000 20 -7.0319 2.00000 21 -6.7784 2.00000 22 -6.6047 2.00000 23 -6.3481 2.00003 24 -5.9951 2.05286 25 -5.8378 1.94634 26 -0.0648 0.00000 27 0.0437 0.00000 28 0.4508 0.00000 29 0.6373 0.00000 30 0.8909 0.00000 31 1.2596 0.00000 32 1.3808 0.00000 33 1.5090 0.00000 34 1.5965 0.00000 35 1.7392 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2561 2.00000 2 -23.9785 2.00000 3 -23.7014 2.00000 4 -23.3883 2.00000 5 -14.0467 2.00000 6 -13.4600 2.00000 7 -12.5523 2.00000 8 -11.4759 2.00000 9 -10.6321 2.00000 10 -9.8072 2.00000 11 -9.7137 2.00000 12 -9.2997 2.00000 13 -8.8938 2.00000 14 -8.7583 2.00000 15 -8.5075 2.00000 16 -8.0725 2.00000 17 -7.9024 2.00000 18 -7.7221 2.00000 19 -7.2212 2.00000 20 -7.0331 2.00000 21 -6.7777 2.00000 22 -6.6097 2.00000 23 -6.3482 2.00003 24 -5.9939 2.05341 25 -5.8422 1.95973 26 -0.0112 0.00000 27 0.2701 0.00000 28 0.4345 0.00000 29 0.6173 0.00000 30 0.8908 0.00000 31 0.9938 0.00000 32 1.2323 0.00000 33 1.4330 0.00000 34 1.5325 0.00000 35 1.6645 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2561 2.00000 2 -23.9784 2.00000 3 -23.7014 2.00000 4 -23.3883 2.00000 5 -14.0458 2.00000 6 -13.4601 2.00000 7 -12.5542 2.00000 8 -11.4766 2.00000 9 -10.6272 2.00000 10 -9.8065 2.00000 11 -9.7222 2.00000 12 -9.2974 2.00000 13 -8.8924 2.00000 14 -8.7545 2.00000 15 -8.5104 2.00000 16 -8.0686 2.00000 17 -7.9091 2.00000 18 -7.7242 2.00000 19 -7.2202 2.00000 20 -7.0289 2.00000 21 -6.7811 2.00000 22 -6.6018 2.00000 23 -6.3521 2.00003 24 -5.9967 2.05216 25 -5.8339 1.93387 26 -0.0158 0.00000 27 0.0977 0.00000 28 0.5489 0.00000 29 0.6082 0.00000 30 0.7767 0.00000 31 1.0283 0.00000 32 1.3116 0.00000 33 1.3715 0.00000 34 1.5807 0.00000 35 1.8167 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2560 2.00000 2 -23.9785 2.00000 3 -23.7014 2.00000 4 -23.3884 2.00000 5 -14.0466 2.00000 6 -13.4599 2.00000 7 -12.5521 2.00000 8 -11.4764 2.00000 9 -10.6323 2.00000 10 -9.8076 2.00000 11 -9.7147 2.00000 12 -9.2982 2.00000 13 -8.8938 2.00000 14 -8.7569 2.00000 15 -8.5085 2.00000 16 -8.0738 2.00000 17 -7.9018 2.00000 18 -7.7229 2.00000 19 -7.2200 2.00000 20 -7.0330 2.00000 21 -6.7793 2.00000 22 -6.6053 2.00000 23 -6.3491 2.00003 24 -5.9955 2.05268 25 -5.8388 1.94956 26 -0.0610 0.00000 27 0.1030 0.00000 28 0.5945 0.00000 29 0.6510 0.00000 30 0.7217 0.00000 31 1.1701 0.00000 32 1.2709 0.00000 33 1.4664 0.00000 34 1.6587 0.00000 35 1.7263 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2561 2.00000 2 -23.9786 2.00000 3 -23.7013 2.00000 4 -23.3883 2.00000 5 -14.0457 2.00000 6 -13.4601 2.00000 7 -12.5543 2.00000 8 -11.4762 2.00000 9 -10.6269 2.00000 10 -9.8062 2.00000 11 -9.7212 2.00000 12 -9.2991 2.00000 13 -8.8922 2.00000 14 -8.7557 2.00000 15 -8.5096 2.00000 16 -8.0672 2.00000 17 -7.9097 2.00000 18 -7.7233 2.00000 19 -7.2204 2.00000 20 -7.0293 2.00000 21 -6.7796 2.00000 22 -6.6062 2.00000 23 -6.3516 2.00003 24 -5.9946 2.05308 25 -5.8374 1.94528 26 0.0505 0.00000 27 0.2985 0.00000 28 0.4772 0.00000 29 0.6829 0.00000 30 0.7999 0.00000 31 0.9208 0.00000 32 1.2462 0.00000 33 1.2750 0.00000 34 1.4436 0.00000 35 1.5859 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2561 2.00000 2 -23.9784 2.00000 3 -23.7012 2.00000 4 -23.3883 2.00000 5 -14.0458 2.00000 6 -13.4601 2.00000 7 -12.5541 2.00000 8 -11.4765 2.00000 9 -10.6272 2.00000 10 -9.8068 2.00000 11 -9.7221 2.00000 12 -9.2976 2.00000 13 -8.8924 2.00000 14 -8.7543 2.00000 15 -8.5106 2.00000 16 -8.0685 2.00000 17 -7.9090 2.00000 18 -7.7242 2.00000 19 -7.2192 2.00000 20 -7.0291 2.00000 21 -6.7811 2.00000 22 -6.6018 2.00000 23 -6.3525 2.00003 24 -5.9963 2.05232 25 -5.8341 1.93462 26 -0.0091 0.00000 27 0.1173 0.00000 28 0.5874 0.00000 29 0.6907 0.00000 30 0.8526 0.00000 31 1.0184 0.00000 32 1.2423 0.00000 33 1.2734 0.00000 34 1.4814 0.00000 35 1.5835 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2562 2.00000 2 -23.9784 2.00000 3 -23.7013 2.00000 4 -23.3883 2.00000 5 -14.0467 2.00000 6 -13.4600 2.00000 7 -12.5523 2.00000 8 -11.4760 2.00000 9 -10.6319 2.00000 10 -9.8074 2.00000 11 -9.7137 2.00000 12 -9.2999 2.00000 13 -8.8936 2.00000 14 -8.7582 2.00000 15 -8.5077 2.00000 16 -8.0724 2.00000 17 -7.9025 2.00000 18 -7.7218 2.00000 19 -7.2201 2.00000 20 -7.0335 2.00000 21 -6.7778 2.00000 22 -6.6097 2.00000 23 -6.3485 2.00003 24 -5.9930 2.05381 25 -5.8427 1.96097 26 -0.0102 0.00000 27 0.2951 0.00000 28 0.5150 0.00000 29 0.7599 0.00000 30 0.8555 0.00000 31 0.9434 0.00000 32 1.1316 0.00000 33 1.3962 0.00000 34 1.4481 0.00000 35 1.6234 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2557 2.00000 2 -23.9782 2.00000 3 -23.7009 2.00000 4 -23.3879 2.00000 5 -14.0456 2.00000 6 -13.4600 2.00000 7 -12.5541 2.00000 8 -11.4758 2.00000 9 -10.6265 2.00000 10 -9.8062 2.00000 11 -9.7210 2.00000 12 -9.2989 2.00000 13 -8.8918 2.00000 14 -8.7553 2.00000 15 -8.5094 2.00000 16 -8.0665 2.00000 17 -7.9093 2.00000 18 -7.7228 2.00000 19 -7.2188 2.00000 20 -7.0290 2.00000 21 -6.7790 2.00000 22 -6.6055 2.00000 23 -6.3518 2.00003 24 -5.9933 2.05368 25 -5.8375 1.94538 26 0.0593 0.00000 27 0.2899 0.00000 28 0.5069 0.00000 29 0.7030 0.00000 30 0.9667 0.00000 31 1.0727 0.00000 32 1.1240 0.00000 33 1.1996 0.00000 34 1.3571 0.00000 35 1.5937 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.678 -16.759 -0.048 -0.025 0.010 0.061 0.031 -0.013 -16.759 20.565 0.061 0.031 -0.013 -0.077 -0.039 0.017 -0.048 0.061 -10.265 0.010 -0.047 12.682 -0.014 0.063 -0.025 0.031 0.010 -10.243 0.051 -0.014 12.652 -0.068 0.010 -0.013 -0.047 0.051 -10.344 0.063 -0.068 12.787 0.061 -0.077 12.682 -0.014 0.063 -15.588 0.018 -0.085 0.031 -0.039 -0.014 12.652 -0.068 0.018 -15.546 0.091 -0.013 0.017 0.063 -0.068 12.787 -0.085 0.091 -15.729 total augmentation occupancy for first ion, spin component: 1 3.016 0.575 0.169 0.087 -0.039 0.068 0.035 -0.016 0.575 0.142 0.157 0.080 -0.034 0.031 0.016 -0.007 0.169 0.157 2.295 -0.024 0.098 0.301 -0.014 0.066 0.087 0.080 -0.024 2.275 -0.097 -0.014 0.274 -0.069 -0.039 -0.034 0.098 -0.097 2.462 0.066 -0.069 0.410 0.068 0.031 0.301 -0.014 0.066 0.044 -0.005 0.019 0.035 0.016 -0.014 0.274 -0.069 -0.005 0.038 -0.019 -0.016 -0.007 0.066 -0.069 0.410 0.019 -0.019 0.076 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 404.46836 1170.80848 -559.85920 -48.64803 -108.65891 -478.65654 Hartree 1130.80587 1541.89665 311.67639 -50.97030 -72.87091 -339.60381 E(xc) -204.41138 -203.43075 -204.71800 0.11480 -0.08842 -0.29392 Local -2125.79597 -3251.41426 -348.70663 105.92476 176.60824 807.78009 n-local 16.49835 16.17191 17.34359 -0.04082 -0.49166 0.18043 augment 7.89475 5.70089 8.03041 -0.44091 0.33772 0.35223 Kinetic 761.39439 710.16464 765.95934 -5.06652 4.96150 9.41758 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.6125746 -2.5693872 -2.7410515 0.8729808 -0.2024316 -0.8239305 in kB -2.5836305 -4.1166140 -4.3916505 1.3986701 -0.3243314 -1.3200827 external PRESSURE = -3.6972983 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 ----------------------------------------------------------------------------------------------- -.596E+02 0.195E+03 0.811E+02 0.639E+02 -.215E+03 -.912E+02 -.419E+01 0.198E+02 0.994E+01 0.276E-04 -.498E-03 0.805E-04 -.828E+02 -.682E+02 0.121E+02 0.694E+02 0.668E+02 0.399E+00 0.136E+02 0.147E+01 -.125E+02 0.351E-03 0.876E-04 -.101E-03 0.784E+02 0.664E+02 -.164E+03 -.763E+02 -.701E+02 0.179E+03 -.229E+01 0.397E+01 -.152E+02 0.868E-04 -.429E-03 0.588E-03 0.161E+03 -.892E+02 0.110E+03 -.183E+03 0.668E+02 -.132E+03 0.221E+02 0.220E+02 0.221E+02 -.180E-03 -.201E-03 -.908E-05 0.982E+02 0.155E+03 -.620E+01 -.100E+03 -.158E+03 0.647E+01 0.173E+01 0.250E+01 -.308E+00 -.513E-04 0.396E-05 0.335E-03 -.169E+03 0.551E+02 0.566E+02 0.173E+03 -.565E+02 -.570E+02 -.344E+01 0.134E+01 0.328E+00 -.120E-04 0.232E-03 0.788E-04 0.653E+02 -.790E+02 -.145E+03 -.655E+02 0.822E+02 0.149E+03 0.150E+00 -.324E+01 -.384E+01 0.758E-04 -.222E-03 0.198E-03 -.594E+02 -.148E+03 0.588E+02 0.596E+02 0.150E+03 -.602E+02 0.264E+00 -.276E+01 0.184E+01 -.638E-04 -.181E-03 0.735E-04 0.617E+01 0.422E+02 -.318E+02 -.602E+01 -.448E+02 0.341E+02 -.155E+00 0.240E+01 -.215E+01 -.497E-06 -.275E-04 0.392E-04 0.395E+02 0.231E+02 0.306E+02 -.417E+02 -.236E+02 -.328E+02 0.221E+01 0.507E+00 0.218E+01 0.413E-04 -.217E-04 0.321E-04 -.285E+02 0.125E+02 0.455E+02 0.295E+02 -.129E+02 -.483E+02 -.112E+01 0.453E+00 0.289E+01 0.156E-05 -.174E-04 -.661E-05 -.447E+02 0.141E+02 -.252E+02 0.470E+02 -.146E+02 0.274E+02 -.227E+01 0.600E+00 -.216E+01 -.773E-05 0.150E-04 0.357E-05 0.398E+02 -.927E+01 -.364E+02 -.427E+02 0.936E+01 0.382E+02 0.266E+01 -.184E+00 -.181E+01 0.103E-04 -.532E-05 0.704E-04 -.203E+02 -.288E+02 -.426E+02 0.230E+02 0.305E+02 0.443E+02 -.240E+01 -.147E+01 -.158E+01 -.356E-05 0.251E-04 0.650E-04 0.445E+01 -.400E+02 -.113E+02 -.634E+01 0.418E+02 0.130E+02 0.190E+01 -.168E+01 -.166E+01 0.279E-04 0.521E-04 0.798E-05 0.734E-01 -.178E+02 0.458E+02 -.783E+00 0.181E+02 -.493E+02 0.754E+00 -.220E+00 0.313E+01 -.106E-04 0.221E-04 -.103E-04 -.372E+02 -.249E+02 -.272E+01 0.395E+02 0.259E+02 0.321E+01 -.271E+01 -.104E+01 -.704E+00 -.649E-04 -.145E-04 0.197E-05 -.147E+02 -.953E+02 0.233E+02 0.182E+02 0.103E+03 -.248E+02 -.334E+01 -.750E+01 0.149E+01 0.243E-04 0.402E-05 0.276E-04 ----------------------------------------------------------------------------------------------- -.234E+02 -.370E+02 -.208E+01 -.817E-13 0.142E-13 -.320E-13 0.235E+02 0.370E+02 0.205E+01 0.252E-03 -.118E-02 0.147E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.74543 2.33899 4.86778 0.096894 0.124681 -0.131187 5.37955 4.94534 4.80735 0.153461 -0.007323 -0.009796 2.99700 3.62198 6.50655 -0.236581 0.292119 -0.023948 2.27245 5.88678 5.15670 -0.159259 -0.380570 0.369713 3.30824 2.27429 5.64950 -0.271684 -0.259155 -0.034540 5.95419 3.41536 4.61233 0.208776 -0.021496 -0.102915 2.56989 5.20330 6.64927 -0.074741 -0.028849 -0.198386 5.49884 6.52844 4.35849 0.465498 -0.047709 0.379137 3.37712 1.16714 6.62555 -0.002412 -0.186854 0.089531 2.25390 2.03407 4.62241 -0.022055 0.042078 0.037264 6.48386 3.21283 3.22807 -0.102382 0.071447 0.077705 7.01268 3.14799 5.61802 0.078696 0.079074 0.062228 1.34503 5.27594 7.47250 -0.201470 -0.100471 0.019556 3.66662 5.89262 7.35275 0.250988 0.212463 0.045109 4.51568 7.32512 5.14708 0.004728 0.067881 0.023868 5.16715 6.64170 2.92775 0.043910 0.131470 -0.321272 6.87903 7.05825 4.69938 -0.356472 -0.120434 -0.216527 2.67420 6.75504 5.00910 0.124104 0.131648 -0.065541 ----------------------------------------------------------------------------------- total drift: 0.015956 -0.006544 -0.019409 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2659745418 eV energy without entropy= -90.2893558999 energy(sigma->0) = -90.27376833 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.239 2.975 0.006 4.219 2 1.234 2.973 0.005 4.212 3 1.234 2.984 0.005 4.222 4 1.245 2.943 0.011 4.199 5 0.673 0.968 0.318 1.959 6 0.672 0.958 0.307 1.937 7 0.674 0.962 0.296 1.932 8 0.687 0.975 0.203 1.865 9 0.154 0.001 0.000 0.154 10 0.152 0.001 0.000 0.152 11 0.151 0.001 0.000 0.152 12 0.153 0.001 0.000 0.153 13 0.154 0.001 0.000 0.155 14 0.154 0.001 0.000 0.155 15 0.153 0.001 0.000 0.153 16 0.152 0.001 0.000 0.153 17 0.147 0.001 0.000 0.148 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.18 15.75 1.15 26.08 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.629 User time (sec): 157.738 System time (sec): 0.892 Elapsed time (sec): 159.046 Maximum memory used (kb): 887020. Average memory used (kb): N/A Minor page faults: 169581 Major page faults: 0 Voluntary context switches: 4640