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 04:27:52 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 0.237 0.488- 6 1.63 5 1.64 2 0.540 0.495 0.485- 6 1.64 8 1.65 3 0.296 0.361 0.650- 5 1.64 7 1.64 4 0.221 0.587 0.516- 18 0.99 7 1.66 5 0.330 0.225 0.564- 9 1.48 10 1.48 3 1.64 1 1.64 6 0.596 0.342 0.463- 12 1.47 11 1.47 1 1.63 2 1.64 7 0.256 0.519 0.663- 13 1.48 14 1.50 3 1.64 4 1.66 8 0.554 0.652 0.437- 15 1.49 17 1.50 16 1.50 2 1.65 9 0.338 0.115 0.663- 5 1.48 10 0.225 0.203 0.462- 5 1.48 11 0.646 0.327 0.325- 6 1.47 12 0.701 0.314 0.562- 6 1.47 13 0.135 0.527 0.748- 7 1.48 14 0.368 0.592 0.730- 7 1.50 15 0.455 0.729 0.519- 8 1.49 16 0.517 0.666 0.292- 8 1.50 17 0.690 0.706 0.463- 8 1.50 18 0.265 0.675 0.501- 4 0.99 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) 0.474990520 0.236975120 0.488180450 0.540381620 0.494992320 0.484793060 0.296488480 0.360937690 0.649646960 0.221335060 0.587366980 0.515919650 0.330281500 0.225447930 0.564373160 0.596473270 0.342303870 0.462596390 0.255653010 0.519017240 0.663294430 0.553505970 0.652024320 0.437247150 0.337983480 0.115466030 0.662612280 0.225428020 0.203008110 0.462253730 0.646094750 0.326808940 0.324581930 0.700951880 0.314051760 0.561931010 0.134580150 0.527272850 0.748190020 0.368247230 0.591802850 0.729855530 0.455442090 0.728647310 0.518953630 0.517125030 0.665758080 0.292312270 0.690492070 0.706081800 0.463454330 0.264631910 0.674554720 0.500862130 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) 0.47499052 0.23697512 0.48818045 0.54038162 0.49499232 0.48479306 0.29648848 0.36093769 0.64964696 0.22133506 0.58736698 0.51591965 0.33028150 0.22544793 0.56437316 0.59647327 0.34230387 0.46259639 0.25565301 0.51901724 0.66329443 0.55350597 0.65202432 0.43724715 0.33798348 0.11546603 0.66261228 0.22542802 0.20300811 0.46225373 0.64609475 0.32680894 0.32458193 0.70095188 0.31405176 0.56193101 0.13458015 0.52727285 0.74819002 0.36824723 0.59180285 0.72985553 0.45544209 0.72864731 0.51895363 0.51712503 0.66575808 0.29231227 0.69049207 0.70608180 0.46345433 0.26463191 0.67455472 0.50086213 position of ions in cartesian coordinates (Angst): 4.74990520 2.36975120 4.88180450 5.40381620 4.94992320 4.84793060 2.96488480 3.60937690 6.49646960 2.21335060 5.87366980 5.15919650 3.30281500 2.25447930 5.64373160 5.96473270 3.42303870 4.62596390 2.55653010 5.19017240 6.63294430 5.53505970 6.52024320 4.37247150 3.37983480 1.15466030 6.62612280 2.25428020 2.03008110 4.62253730 6.46094750 3.26808940 3.24581930 7.00951880 3.14051760 5.61931010 1.34580150 5.27272850 7.48190020 3.68247230 5.91802850 7.29855530 4.55442090 7.28647310 5.18953630 5.17125030 6.65758080 2.92312270 6.90492070 7.06081800 4.63454330 2.64631910 6.74554720 5.00862130 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1338 Maximum index for augmentation-charges 4059 (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 : 624 total energy-change (2. order) : 0.3708469E+03 (-0.1430311E+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 = 1011.75275142 -Hartree energ DENC = -2804.51061148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14447555 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01587802 eigenvalues EBANDS = -269.24864502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.84691043 eV energy without entropy = 370.86278846 energy(sigma->0) = 370.85220311 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.3666070E+03 (-0.3526348E+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 = 1011.75275142 -Hartree energ DENC = -2804.51061148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14447555 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00456405 eigenvalues EBANDS = -635.87612622 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.23987132 eV energy without entropy = 4.23530726 energy(sigma->0) = 4.23834997 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9960360E+02 (-0.9927566E+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 = 1011.75275142 -Hartree energ DENC = -2804.51061148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14447555 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02452361 eigenvalues EBANDS = -735.49969021 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.36373313 eV energy without entropy = -95.38825673 energy(sigma->0) = -95.37190766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4627433E+01 (-0.4616058E+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 = 1011.75275142 -Hartree energ DENC = -2804.51061148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14447555 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02852584 eigenvalues EBANDS = -740.13112502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.99116570 eV energy without entropy = -100.01969154 energy(sigma->0) = -100.00067431 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9360210E-01 (-0.9354684E-01) number of electron 49.9999930 magnetization augmentation part 2.6622321 magnetization Broyden mixing: rms(total) = 0.22291E+01 rms(broyden)= 0.22280E+01 rms(prec ) = 0.27341E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1011.75275142 -Hartree energ DENC = -2804.51061148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.14447555 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02846999 eigenvalues EBANDS = -740.22467127 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.08476779 eV energy without entropy = -100.11323779 energy(sigma->0) = -100.09425779 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8508646E+01 (-0.3011549E+01) number of electron 49.9999937 magnetization augmentation part 2.1072455 magnetization Broyden mixing: rms(total) = 0.11776E+01 rms(broyden)= 0.11772E+01 rms(prec ) = 0.13112E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1796 1.1796 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1011.75275142 -Hartree energ DENC = -2906.59641908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.83505413 PAW double counting = 3120.75469130 -3059.15930331 entropy T*S EENTRO = 0.02296882 eigenvalues EBANDS = -634.82101616 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.57612168 eV energy without entropy = -91.59909051 energy(sigma->0) = -91.58377796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8255305E+00 (-0.1824947E+00) number of electron 49.9999938 magnetization augmentation part 2.0190549 magnetization Broyden mixing: rms(total) = 0.48180E+00 rms(broyden)= 0.48173E+00 rms(prec ) = 0.58864E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2640 1.1306 1.3973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1011.75275142 -Hartree energ DENC = -2933.25511817 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.93904872 PAW double counting = 4786.09827112 -4724.62560772 entropy T*S EENTRO = 0.02558092 eigenvalues EBANDS = -609.32066861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75059114 eV energy without entropy = -90.77617205 energy(sigma->0) = -90.75911811 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3791598E+00 (-0.5374521E-01) number of electron 49.9999938 magnetization augmentation part 2.0421025 magnetization Broyden mixing: rms(total) = 0.17073E+00 rms(broyden)= 0.17072E+00 rms(prec ) = 0.23287E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 2.2096 1.0997 1.0997 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1011.75275142 -Hartree energ DENC = -2948.53521490 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.15934422 PAW double counting = 5504.87421253 -5443.40815313 entropy T*S EENTRO = 0.02532967 eigenvalues EBANDS = -594.87485232 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37143132 eV energy without entropy = -90.39676099 energy(sigma->0) = -90.37987454 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8904548E-01 (-0.1441404E-01) number of electron 49.9999938 magnetization augmentation part 2.0458206 magnetization Broyden mixing: rms(total) = 0.44860E-01 rms(broyden)= 0.44834E-01 rms(prec ) = 0.89356E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4536 2.3042 1.1333 1.1333 1.2435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1011.75275142 -Hartree energ DENC = -2964.83913943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18305397 PAW double counting = 5827.77200648 -5766.36581511 entropy T*S EENTRO = 0.02517671 eigenvalues EBANDS = -579.44557107 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28238584 eV energy without entropy = -90.30756255 energy(sigma->0) = -90.29077807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) : 0.7587909E-02 (-0.3673136E-02) number of electron 49.9999939 magnetization augmentation part 2.0359334 magnetization Broyden mixing: rms(total) = 0.31272E-01 rms(broyden)= 0.31254E-01 rms(prec ) = 0.58549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4486 2.1023 2.1023 1.0852 1.0852 0.8680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1011.75275142 -Hartree energ DENC = -2972.51011272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48924454 PAW double counting = 5853.96141123 -5792.56621622 entropy T*S EENTRO = 0.02539306 eigenvalues EBANDS = -572.06242044 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27479793 eV energy without entropy = -90.30019099 energy(sigma->0) = -90.28326228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.1954581E-02 (-0.5983018E-03) number of electron 49.9999939 magnetization augmentation part 2.0355359 magnetization Broyden mixing: rms(total) = 0.18593E-01 rms(broyden)= 0.18589E-01 rms(prec ) = 0.40565E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4696 2.5342 2.1950 0.9654 0.9654 1.0789 1.0789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1011.75275142 -Hartree energ DENC = -2974.62643918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51159727 PAW double counting = 5821.40646912 -5759.98897381 entropy T*S EENTRO = 0.02534858 eigenvalues EBANDS = -569.99265710 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27675251 eV energy without entropy = -90.30210109 energy(sigma->0) = -90.28520204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2411563E-02 (-0.6023173E-03) number of electron 49.9999939 magnetization augmentation part 2.0401254 magnetization Broyden mixing: rms(total) = 0.10492E-01 rms(broyden)= 0.10483E-01 rms(prec ) = 0.25073E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4946 2.6391 2.6391 1.0919 1.0798 1.0798 0.9663 0.9663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1011.75275142 -Hartree energ DENC = -2977.07743234 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55834198 PAW double counting = 5802.99424498 -5741.55725070 entropy T*S EENTRO = 0.02523877 eigenvalues EBANDS = -567.61020938 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27916407 eV energy without entropy = -90.30440285 energy(sigma->0) = -90.28757700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.3200519E-02 (-0.9612619E-04) number of electron 49.9999939 magnetization augmentation part 2.0402989 magnetization Broyden mixing: rms(total) = 0.82958E-02 rms(broyden)= 0.82953E-02 rms(prec ) = 0.16456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6481 3.6532 2.4522 2.0616 0.9631 0.9943 0.9943 1.0333 1.0333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1011.75275142 -Hartree energ DENC = -2978.85852610 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57568837 PAW double counting = 5784.45387116 -5723.00957177 entropy T*S EENTRO = 0.02525148 eigenvalues EBANDS = -565.85698034 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28236459 eV energy without entropy = -90.30761607 energy(sigma->0) = -90.29078175 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3571609E-02 (-0.1438900E-03) number of electron 49.9999939 magnetization augmentation part 2.0386066 magnetization Broyden mixing: rms(total) = 0.36920E-02 rms(broyden)= 0.36889E-02 rms(prec ) = 0.79532E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7916 4.9400 2.7112 2.2087 1.1842 1.0044 1.0359 1.0359 1.0020 1.0020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1011.75275142 -Hartree energ DENC = -2980.60123257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.61280279 PAW double counting = 5796.52012211 -5735.07751830 entropy T*S EENTRO = 0.02526534 eigenvalues EBANDS = -564.15327819 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28593620 eV energy without entropy = -90.31120154 energy(sigma->0) = -90.29435798 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3123822E-02 (-0.3509935E-04) number of electron 49.9999939 magnetization augmentation part 2.0383971 magnetization Broyden mixing: rms(total) = 0.29936E-02 rms(broyden)= 0.29930E-02 rms(prec ) = 0.49456E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8088 5.3750 2.6804 2.4004 1.5437 1.0422 1.0422 1.0133 1.0133 0.9887 0.9887 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1011.75275142 -Hartree energ DENC = -2980.87815088 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60372640 PAW double counting = 5794.24282960 -5732.80063799 entropy T*S EENTRO = 0.02524639 eigenvalues EBANDS = -563.86997616 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28906002 eV energy without entropy = -90.31430641 energy(sigma->0) = -90.29747549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1879939E-02 (-0.3154843E-04) number of electron 49.9999939 magnetization augmentation part 2.0391182 magnetization Broyden mixing: rms(total) = 0.16903E-02 rms(broyden)= 0.16887E-02 rms(prec ) = 0.27272E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9230 6.5478 3.0304 2.4692 1.9286 1.0502 1.0502 1.1017 1.1017 0.9215 0.9760 0.9760 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1011.75275142 -Hartree energ DENC = -2981.00501253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60122982 PAW double counting = 5794.13781193 -5732.69448417 entropy T*S EENTRO = 0.02523327 eigenvalues EBANDS = -563.74362091 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29093996 eV energy without entropy = -90.31617323 energy(sigma->0) = -90.29935105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.5832554E-03 (-0.4458118E-05) number of electron 49.9999939 magnetization augmentation part 2.0391351 magnetization Broyden mixing: rms(total) = 0.12683E-02 rms(broyden)= 0.12681E-02 rms(prec ) = 0.18081E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9947 6.7941 3.3169 2.5504 2.5504 1.0793 1.0793 1.3149 1.1550 1.1550 1.0113 1.0113 0.9184 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1011.75275142 -Hartree energ DENC = -2980.99633163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59839608 PAW double counting = 5794.54430108 -5733.10080833 entropy T*S EENTRO = 0.02524016 eigenvalues EBANDS = -563.75022319 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29152322 eV energy without entropy = -90.31676337 energy(sigma->0) = -90.29993660 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 620 total energy-change (2. order) :-0.4075049E-03 (-0.9346467E-05) number of electron 49.9999939 magnetization augmentation part 2.0390413 magnetization Broyden mixing: rms(total) = 0.87273E-03 rms(broyden)= 0.87171E-03 rms(prec ) = 0.11429E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0015 7.3388 4.0550 2.6060 2.3687 1.6396 1.0863 1.0863 1.0219 1.0219 1.0009 1.0009 0.8966 0.8966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1011.75275142 -Hartree energ DENC = -2980.94883095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59562121 PAW double counting = 5794.46868428 -5733.02446924 entropy T*S EENTRO = 0.02524946 eigenvalues EBANDS = -563.79608809 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29193072 eV energy without entropy = -90.31718018 energy(sigma->0) = -90.30034721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2917500E-04 (-0.5043491E-06) number of electron 49.9999939 magnetization augmentation part 2.0389790 magnetization Broyden mixing: rms(total) = 0.58866E-03 rms(broyden)= 0.58860E-03 rms(prec ) = 0.78381E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9609 7.3960 4.1673 2.6432 2.3660 1.7334 1.1714 1.1714 1.0331 1.0331 1.0081 1.0081 0.9068 0.9068 0.9075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1011.75275142 -Hartree energ DENC = -2980.96527974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59684741 PAW double counting = 5795.00081465 -5733.55698636 entropy T*S EENTRO = 0.02524654 eigenvalues EBANDS = -563.78050500 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29195990 eV energy without entropy = -90.31720644 energy(sigma->0) = -90.30037541 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 487 total energy-change (2. order) :-0.4664506E-04 (-0.1582019E-05) number of electron 49.9999939 magnetization augmentation part 2.0388756 magnetization Broyden mixing: rms(total) = 0.38294E-03 rms(broyden)= 0.38211E-03 rms(prec ) = 0.51934E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9235 7.4830 4.3148 2.5060 2.5060 1.8079 1.0897 1.0897 0.9832 0.9024 0.9958 0.9958 1.0336 1.0336 1.0559 1.0559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1011.75275142 -Hartree energ DENC = -2980.96636403 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59730743 PAW double counting = 5794.82516477 -5733.38152981 entropy T*S EENTRO = 0.02524244 eigenvalues EBANDS = -563.77972996 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29200654 eV energy without entropy = -90.31724898 energy(sigma->0) = -90.30042069 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2396715E-04 (-0.3044629E-06) number of electron 49.9999939 magnetization augmentation part 2.0389089 magnetization Broyden mixing: rms(total) = 0.35514E-03 rms(broyden)= 0.35510E-03 rms(prec ) = 0.45995E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9553 7.7487 4.6147 2.7325 2.5000 2.1516 1.5391 1.0269 1.0269 1.0390 1.0390 1.0370 1.0370 0.9330 0.9330 0.9628 0.9628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1011.75275142 -Hartree energ DENC = -2980.95962011 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59701296 PAW double counting = 5794.71002687 -5733.26633726 entropy T*S EENTRO = 0.02524214 eigenvalues EBANDS = -563.78625773 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29203051 eV energy without entropy = -90.31727265 energy(sigma->0) = -90.30044456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.1206117E-04 (-0.2394797E-06) number of electron 49.9999939 magnetization augmentation part 2.0389058 magnetization Broyden mixing: rms(total) = 0.22253E-03 rms(broyden)= 0.22243E-03 rms(prec ) = 0.28538E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9137 7.7992 4.6732 2.8647 2.5526 1.9947 1.6340 0.9566 0.9566 1.1415 1.1415 1.0532 1.0532 1.0059 1.0059 0.9202 0.9202 0.8592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1011.75275142 -Hartree energ DENC = -2980.96170284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59725336 PAW double counting = 5794.77633301 -5733.33272513 entropy T*S EENTRO = 0.02524292 eigenvalues EBANDS = -563.78434650 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29204257 eV energy without entropy = -90.31728549 energy(sigma->0) = -90.30045688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1834362E-05 (-0.1016328E-06) number of electron 49.9999939 magnetization augmentation part 2.0389058 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1011.75275142 -Hartree energ DENC = -2980.96169049 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59716812 PAW double counting = 5794.72214849 -5733.27852775 entropy T*S EENTRO = 0.02524439 eigenvalues EBANDS = -563.78428979 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29204440 eV energy without entropy = -90.31728880 energy(sigma->0) = -90.30045920 -------------------------------------------------------------------------------------------------------- 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 -79.6810 2 -79.7642 3 -79.6391 4 -79.5463 5 -93.0749 6 -93.0557 7 -92.9027 8 -92.9406 9 -39.6824 10 -39.7044 11 -39.7053 12 -39.6444 13 -39.4180 14 -39.4717 15 -40.0423 16 -39.8087 17 -39.8794 18 -43.7195 E-fermi : -5.7161 XC(G=0): -2.6197 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2523 2.00000 2 -23.9680 2.00000 3 -23.6869 2.00000 4 -23.3693 2.00000 5 -14.0635 2.00000 6 -13.4253 2.00000 7 -12.5175 2.00000 8 -11.4555 2.00000 9 -10.6118 2.00000 10 -9.8050 2.00000 11 -9.7295 2.00000 12 -9.3174 2.00000 13 -8.8926 2.00000 14 -8.7964 2.00000 15 -8.5001 2.00000 16 -8.0209 2.00000 17 -7.9221 2.00000 18 -7.7383 2.00000 19 -7.1885 2.00000 20 -7.0003 2.00000 21 -6.7773 2.00000 22 -6.6295 2.00000 23 -6.3601 2.00005 24 -5.9898 2.06570 25 -5.8600 1.93299 26 -0.0654 0.00000 27 0.0425 0.00000 28 0.4458 0.00000 29 0.6365 0.00000 30 0.8633 0.00000 31 1.3048 0.00000 32 1.4068 0.00000 33 1.5000 0.00000 34 1.5800 0.00000 35 1.7265 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2528 2.00000 2 -23.9685 2.00000 3 -23.6874 2.00000 4 -23.3698 2.00000 5 -14.0638 2.00000 6 -13.4256 2.00000 7 -12.5181 2.00000 8 -11.4556 2.00000 9 -10.6119 2.00000 10 -9.8053 2.00000 11 -9.7289 2.00000 12 -9.3190 2.00000 13 -8.8930 2.00000 14 -8.7984 2.00000 15 -8.4998 2.00000 16 -8.0201 2.00000 17 -7.9232 2.00000 18 -7.7379 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0.268E+02 0.354E+02 0.833E+00 -.490E-03 -.161E-02 0.102E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.74991 2.36975 4.88180 -0.256324 -0.217576 -0.072949 5.40382 4.94992 4.84793 0.150320 0.138306 -0.016904 2.96488 3.60938 6.49647 -0.159952 0.052380 -0.078315 2.21335 5.87367 5.15920 0.216544 0.443489 0.003957 3.30281 2.25448 5.64373 -0.033225 0.154780 0.122024 5.96473 3.42304 4.62596 0.074023 0.116437 0.009582 2.55653 5.19017 6.63294 0.095390 0.154797 0.210910 5.53506 6.52024 4.37247 -0.018368 -0.004468 -0.162617 3.37983 1.15466 6.62612 0.005804 -0.201520 0.062857 2.25428 2.03008 4.62254 -0.103424 -0.052135 -0.097252 6.46095 3.26809 3.24582 0.061914 -0.039656 -0.241344 7.00952 3.14052 5.61931 0.308170 0.002904 0.202410 1.34580 5.27273 7.48190 -0.134277 -0.097081 0.039753 3.68247 5.91803 7.29856 -0.033168 -0.031874 -0.086446 4.55442 7.28647 5.18954 0.001152 0.172313 0.017129 5.17125 6.65758 2.92312 0.102847 0.014251 0.125153 6.90492 7.06082 4.63454 -0.061282 -0.044826 -0.046800 2.64632 6.74555 5.00862 -0.216144 -0.560523 0.008850 ----------------------------------------------------------------------------------- total drift: 0.012058 -0.012557 -0.002593 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2920444049 eV energy without entropy= -90.3172887957 energy(sigma->0) = -90.30045920 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.982 0.005 4.224 2 1.235 2.975 0.005 4.215 3 1.233 2.983 0.004 4.220 4 1.247 2.934 0.010 4.191 5 0.673 0.964 0.313 1.951 6 0.675 0.975 0.317 1.968 7 0.673 0.961 0.300 1.934 8 0.687 0.977 0.204 1.868 9 0.154 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.154 0.001 0.000 0.155 12 0.155 0.001 0.000 0.156 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.152 15 0.153 0.001 0.000 0.153 16 0.149 0.001 0.000 0.150 17 0.150 0.001 0.000 0.150 18 0.149 0.005 0.000 0.155 -------------------------------------------------- tot 9.18 15.76 1.16 26.10 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 161.363 User time (sec): 160.571 System time (sec): 0.792 Elapsed time (sec): 161.521 Maximum memory used (kb): 891372. Average memory used (kb): N/A Minor page faults: 150931 Major page faults: 0 Voluntary context switches: 3128