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 2024.09.29 20:43:53 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 0.467 0.245 0.471- 5 1.64 6 1.64 2 0.564 0.474 0.365- 6 1.65 8 1.67 3 0.331 0.378 0.657- 5 1.63 7 1.66 4 0.274 0.645 0.633- 18 0.96 7 1.64 5 0.327 0.251 0.556- 9 1.49 10 1.49 3 1.63 1 1.64 6 0.603 0.329 0.432- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.266 0.513 0.730- 14 1.48 13 1.49 4 1.64 3 1.66 8 0.524 0.636 0.370- 15 1.49 16 1.49 17 1.51 2 1.67 9 0.316 0.128 0.637- 5 1.49 10 0.214 0.266 0.461- 5 1.49 11 0.676 0.249 0.330- 6 1.48 12 0.685 0.351 0.555- 6 1.49 13 0.121 0.487 0.749- 7 1.49 14 0.341 0.530 0.856- 7 1.48 15 0.388 0.686 0.333- 8 1.49 16 0.613 0.704 0.273- 8 1.49 17 0.559 0.690 0.506- 8 1.51 18 0.340 0.711 0.616- 4 0.96 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) 0.467330580 0.244790640 0.471479760 0.563744540 0.474247140 0.365107460 0.331451510 0.378348910 0.657340120 0.273981190 0.644863570 0.633305080 0.327447070 0.251263110 0.555945370 0.602811230 0.328504590 0.432066050 0.266392150 0.512564820 0.730081980 0.523589270 0.636335950 0.369881190 0.316234450 0.127556730 0.637339950 0.213786030 0.265578360 0.460821850 0.675654110 0.248966290 0.330103290 0.684673530 0.350777980 0.554585770 0.120670230 0.486936690 0.749047460 0.341405960 0.530226300 0.855996790 0.388217330 0.685581480 0.333420470 0.613063960 0.704373490 0.272514210 0.559191910 0.690153920 0.506150280 0.340441080 0.711448000 0.615870950 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) 0.46733058 0.24479064 0.47147976 0.56374454 0.47424714 0.36510746 0.33145151 0.37834891 0.65734012 0.27398119 0.64486357 0.63330508 0.32744707 0.25126311 0.55594537 0.60281123 0.32850459 0.43206605 0.26639215 0.51256482 0.73008198 0.52358927 0.63633595 0.36988119 0.31623445 0.12755673 0.63733995 0.21378603 0.26557836 0.46082185 0.67565411 0.24896629 0.33010329 0.68467353 0.35077798 0.55458577 0.12067023 0.48693669 0.74904746 0.34140596 0.53022630 0.85599679 0.38821733 0.68558148 0.33342047 0.61306396 0.70437349 0.27251421 0.55919191 0.69015392 0.50615028 0.34044108 0.71144800 0.61587095 position of ions in cartesian coordinates (Angst): 4.67330580 2.44790640 4.71479760 5.63744540 4.74247140 3.65107460 3.31451510 3.78348910 6.57340120 2.73981190 6.44863570 6.33305080 3.27447070 2.51263110 5.55945370 6.02811230 3.28504590 4.32066050 2.66392150 5.12564820 7.30081980 5.23589270 6.36335950 3.69881190 3.16234450 1.27556730 6.37339950 2.13786030 2.65578360 4.60821850 6.75654110 2.48966290 3.30103290 6.84673530 3.50777980 5.54585770 1.20670230 4.86936690 7.49047460 3.41405960 5.30226300 8.55996790 3.88217330 6.85581480 3.33420470 6.13063960 7.04373490 2.72514210 5.59191910 6.90153920 5.06150280 3.40441080 7.11448000 6.15870950 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1344 Maximum index for augmentation-charges 4068 (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) : 0.3657362E+03 (-0.1429724E+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 = 855.18403059 -Hartree energ DENC = -2649.78940653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81865594 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00575334 eigenvalues EBANDS = -272.20768482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.73616650 eV energy without entropy = 365.73041317 energy(sigma->0) = 365.73424872 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.3633023E+03 (-0.3515044E+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 = 855.18403059 -Hartree energ DENC = -2649.78940653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81865594 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00284752 eigenvalues EBANDS = -635.50708028 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.43386522 eV energy without entropy = 2.43101771 energy(sigma->0) = 2.43291605 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9818910E+02 (-0.9787006E+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 = 855.18403059 -Hartree energ DENC = -2649.78940653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81865594 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02063179 eigenvalues EBANDS = -733.71396478 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.75523501 eV energy without entropy = -95.77586680 energy(sigma->0) = -95.76211227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4381183E+01 (-0.4369954E+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 = 855.18403059 -Hartree energ DENC = -2649.78940653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81865594 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03005965 eigenvalues EBANDS = -738.10457594 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.13641830 eV energy without entropy = -100.16647796 energy(sigma->0) = -100.14643819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8545394E-01 (-0.8540562E-01) number of electron 49.9999889 magnetization augmentation part 2.6895014 magnetization Broyden mixing: rms(total) = 0.22251E+01 rms(broyden)= 0.22241E+01 rms(prec ) = 0.27389E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.18403059 -Hartree energ DENC = -2649.78940653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81865594 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02962104 eigenvalues EBANDS = -738.18959127 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.22187224 eV energy without entropy = -100.25149329 energy(sigma->0) = -100.23174593 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8733733E+01 (-0.3134007E+01) number of electron 49.9999907 magnetization augmentation part 2.1262314 magnetization Broyden mixing: rms(total) = 0.11659E+01 rms(broyden)= 0.11655E+01 rms(prec ) = 0.12993E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1634 1.1634 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.18403059 -Hartree energ DENC = -2753.30444284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.61304008 PAW double counting = 3100.45294499 -3038.89017028 entropy T*S EENTRO = 0.02003235 eigenvalues EBANDS = -631.19872546 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.48813937 eV energy without entropy = -91.50817172 energy(sigma->0) = -91.49481682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8171725E+00 (-0.1819943E+00) number of electron 49.9999909 magnetization augmentation part 2.0377658 magnetization Broyden mixing: rms(total) = 0.48291E+00 rms(broyden)= 0.48284E+00 rms(prec ) = 0.58959E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2563 1.1412 1.3713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.18403059 -Hartree energ DENC = -2779.31466171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.69457218 PAW double counting = 4713.86951650 -4652.43363862 entropy T*S EENTRO = 0.01841128 eigenvalues EBANDS = -606.32434833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.67096692 eV energy without entropy = -90.68937819 energy(sigma->0) = -90.67710401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3804295E+00 (-0.5610963E-01) number of electron 49.9999908 magnetization augmentation part 2.0600376 magnetization Broyden mixing: rms(total) = 0.16949E+00 rms(broyden)= 0.16948E+00 rms(prec ) = 0.23015E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4650 2.1937 1.1006 1.1006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.18403059 -Hartree energ DENC = -2794.18261633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.92665260 PAW double counting = 5413.14479353 -5351.71625363 entropy T*S EENTRO = 0.01769648 eigenvalues EBANDS = -592.29999187 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29053743 eV energy without entropy = -90.30823392 energy(sigma->0) = -90.29643626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8619441E-01 (-0.1383579E-01) number of electron 49.9999908 magnetization augmentation part 2.0632376 magnetization Broyden mixing: rms(total) = 0.43060E-01 rms(broyden)= 0.43038E-01 rms(prec ) = 0.84877E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5256 2.3934 1.1014 1.1014 1.5063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.18403059 -Hartree energ DENC = -2810.20630845 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96225547 PAW double counting = 5715.03352770 -5653.66346666 entropy T*S EENTRO = 0.01763408 eigenvalues EBANDS = -577.16716695 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20434302 eV energy without entropy = -90.22197710 energy(sigma->0) = -90.21022105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.5382241E-02 (-0.4518840E-02) number of electron 49.9999909 magnetization augmentation part 2.0532316 magnetization Broyden mixing: rms(total) = 0.31672E-01 rms(broyden)= 0.31658E-01 rms(prec ) = 0.53666E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5204 2.2358 2.2358 0.9083 1.1111 1.1111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.18403059 -Hartree energ DENC = -2818.91224940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33385518 PAW double counting = 5749.81395483 -5688.45909922 entropy T*S EENTRO = 0.01753634 eigenvalues EBANDS = -568.81214030 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19896078 eV energy without entropy = -90.21649712 energy(sigma->0) = -90.20480623 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3937221E-02 (-0.6630430E-03) number of electron 49.9999909 magnetization augmentation part 2.0555035 magnetization Broyden mixing: rms(total) = 0.12753E-01 rms(broyden)= 0.12751E-01 rms(prec ) = 0.31780E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5368 2.6318 2.0418 1.0673 1.0673 1.2063 1.2063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.18403059 -Hartree energ DENC = -2819.72365232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27827318 PAW double counting = 5697.30996956 -5635.92421690 entropy T*S EENTRO = 0.01726341 eigenvalues EBANDS = -567.97971671 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20289800 eV energy without entropy = -90.22016141 energy(sigma->0) = -90.20865247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3563953E-02 (-0.6704473E-03) number of electron 49.9999908 magnetization augmentation part 2.0596520 magnetization Broyden mixing: rms(total) = 0.13294E-01 rms(broyden)= 0.13285E-01 rms(prec ) = 0.23427E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5405 2.6717 2.6717 0.9703 1.1540 1.1540 1.0809 1.0809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.18403059 -Hartree energ DENC = -2822.14173306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34648472 PAW double counting = 5693.83160156 -5632.43192316 entropy T*S EENTRO = 0.01713601 eigenvalues EBANDS = -565.64720981 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20646195 eV energy without entropy = -90.22359797 energy(sigma->0) = -90.21217396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.2777822E-02 (-0.2103596E-03) number of electron 49.9999909 magnetization augmentation part 2.0574269 magnetization Broyden mixing: rms(total) = 0.76844E-02 rms(broyden)= 0.76819E-02 rms(prec ) = 0.14589E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6588 3.4395 2.4734 2.1139 0.9459 1.0870 1.0870 1.0617 1.0617 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.18403059 -Hartree energ DENC = -2823.24729224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34634665 PAW double counting = 5679.53140773 -5618.13102402 entropy T*S EENTRO = 0.01724151 eigenvalues EBANDS = -564.54510117 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.20923977 eV energy without entropy = -90.22648128 energy(sigma->0) = -90.21498694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2761002E-02 (-0.1123497E-03) number of electron 49.9999909 magnetization augmentation part 2.0566251 magnetization Broyden mixing: rms(total) = 0.61067E-02 rms(broyden)= 0.61052E-02 rms(prec ) = 0.94552E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6644 4.0947 2.4597 2.3403 1.1345 1.1345 1.0146 0.9013 0.9499 0.9499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.18403059 -Hartree energ DENC = -2824.61860994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38299129 PAW double counting = 5690.26938795 -5628.86871232 entropy T*S EENTRO = 0.01720869 eigenvalues EBANDS = -563.21344822 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21200078 eV energy without entropy = -90.22920946 energy(sigma->0) = -90.21773700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1931065E-02 (-0.2617946E-04) number of electron 49.9999909 magnetization augmentation part 2.0563709 magnetization Broyden mixing: rms(total) = 0.35007E-02 rms(broyden)= 0.35001E-02 rms(prec ) = 0.57462E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8075 5.2397 2.6571 2.3302 1.6269 1.0557 1.0557 1.1034 1.1034 0.9515 0.9515 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.18403059 -Hartree energ DENC = -2825.02021446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39062315 PAW double counting = 5691.97198424 -5630.57268261 entropy T*S EENTRO = 0.01715205 eigenvalues EBANDS = -562.81997600 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21393184 eV energy without entropy = -90.23108389 energy(sigma->0) = -90.21964919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.1595988E-02 (-0.6003346E-04) number of electron 49.9999908 magnetization augmentation part 2.0578779 magnetization Broyden mixing: rms(total) = 0.34965E-02 rms(broyden)= 0.34933E-02 rms(prec ) = 0.47779E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8029 5.6403 2.7604 2.5023 1.6747 1.0298 1.0298 1.1435 1.1435 1.0067 1.0067 0.8946 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.18403059 -Hartree energ DENC = -2825.04772600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37877809 PAW double counting = 5688.09851359 -5626.69584485 entropy T*S EENTRO = 0.01708659 eigenvalues EBANDS = -562.78551703 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21552783 eV energy without entropy = -90.23261442 energy(sigma->0) = -90.22122336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.5003939E-03 (-0.1001985E-04) number of electron 49.9999908 magnetization augmentation part 2.0574943 magnetization Broyden mixing: rms(total) = 0.17021E-02 rms(broyden)= 0.17018E-02 rms(prec ) = 0.23385E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8547 6.1860 2.8026 2.5070 2.0514 1.0742 1.0742 1.2376 1.2376 1.1287 1.1287 0.9139 0.9139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.18403059 -Hartree energ DENC = -2825.13147934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38098260 PAW double counting = 5690.41612509 -5629.01455217 entropy T*S EENTRO = 0.01711711 eigenvalues EBANDS = -562.70340330 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21602822 eV energy without entropy = -90.23314534 energy(sigma->0) = -90.22173393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.4289369E-03 (-0.9929009E-05) number of electron 49.9999908 magnetization augmentation part 2.0573894 magnetization Broyden mixing: rms(total) = 0.75842E-03 rms(broyden)= 0.75695E-03 rms(prec ) = 0.10646E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9313 7.0283 3.6073 2.5758 2.2366 1.5772 1.0458 1.0458 1.0905 1.0905 0.9242 0.9242 0.9805 0.9805 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.18403059 -Hartree energ DENC = -2825.08861869 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37763776 PAW double counting = 5690.95765793 -5629.55581479 entropy T*S EENTRO = 0.01713527 eigenvalues EBANDS = -562.74363642 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21645716 eV energy without entropy = -90.23359243 energy(sigma->0) = -90.22216892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.9767079E-04 (-0.9185171E-06) number of electron 49.9999908 magnetization augmentation part 2.0573059 magnetization Broyden mixing: rms(total) = 0.79271E-03 rms(broyden)= 0.79257E-03 rms(prec ) = 0.10373E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9335 7.2322 3.8428 2.5378 2.2807 1.5999 1.1141 1.1141 1.2192 1.2192 1.1020 1.1020 0.9099 0.9099 0.8851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.18403059 -Hartree energ DENC = -2825.10224213 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37816787 PAW double counting = 5691.67387457 -5630.27233398 entropy T*S EENTRO = 0.01713221 eigenvalues EBANDS = -562.73033516 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21655483 eV energy without entropy = -90.23368704 energy(sigma->0) = -90.22226557 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.6336129E-04 (-0.1168507E-05) number of electron 49.9999909 magnetization augmentation part 2.0571926 magnetization Broyden mixing: rms(total) = 0.41430E-03 rms(broyden)= 0.41402E-03 rms(prec ) = 0.56173E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9029 7.4044 3.9397 2.5238 2.5238 1.0942 1.0942 1.3445 1.3445 1.1847 1.1847 1.0844 1.0844 0.9786 0.8789 0.8789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.18403059 -Hartree energ DENC = -2825.09634654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37804757 PAW double counting = 5691.26887992 -5629.86734879 entropy T*S EENTRO = 0.01711295 eigenvalues EBANDS = -562.73614509 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21661819 eV energy without entropy = -90.23373114 energy(sigma->0) = -90.22232251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.3570083E-04 (-0.1373762E-05) number of electron 49.9999908 magnetization augmentation part 2.0573202 magnetization Broyden mixing: rms(total) = 0.49338E-03 rms(broyden)= 0.49300E-03 rms(prec ) = 0.63103E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9549 7.6414 4.4728 2.6683 2.6683 2.0084 1.6026 1.1169 1.1169 1.0489 1.0489 1.1245 1.1245 0.9111 0.9111 0.9069 0.9069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.18403059 -Hartree energ DENC = -2825.07103069 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37682747 PAW double counting = 5690.73459726 -5629.33269493 entropy T*S EENTRO = 0.01710853 eigenvalues EBANDS = -562.76064332 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21665389 eV energy without entropy = -90.23376242 energy(sigma->0) = -90.22235674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1230710E-04 (-0.2833573E-06) number of electron 49.9999908 magnetization augmentation part 2.0573026 magnetization Broyden mixing: rms(total) = 0.32016E-03 rms(broyden)= 0.32013E-03 rms(prec ) = 0.40605E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9361 7.7689 4.8120 2.8308 2.5633 2.0839 1.6461 1.1731 1.1731 1.0374 1.0374 1.1094 1.1094 0.9518 0.9518 0.9157 0.9157 0.8337 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.18403059 -Hartree energ DENC = -2825.07970302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37744796 PAW double counting = 5690.96968717 -5629.56797176 entropy T*S EENTRO = 0.01711512 eigenvalues EBANDS = -562.75242344 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21666620 eV energy without entropy = -90.23378131 energy(sigma->0) = -90.22237124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3053909E-05 (-0.2186559E-06) number of electron 49.9999908 magnetization augmentation part 2.0573026 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.18403059 -Hartree energ DENC = -2825.08028067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37745327 PAW double counting = 5690.97664704 -5629.57494971 entropy T*S EENTRO = 0.01711948 eigenvalues EBANDS = -562.75184044 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.21666925 eV energy without entropy = -90.23378873 energy(sigma->0) = -90.22237575 -------------------------------------------------------------------------------------------------------- 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 -79.6595 2 -79.6618 3 -79.6031 4 -79.6822 5 -93.0415 6 -93.1181 7 -93.0579 8 -92.8903 9 -39.6337 10 -39.6147 11 -39.6605 12 -39.6215 13 -39.5784 14 -39.7124 15 -39.9981 16 -39.5194 17 -39.7449 18 -44.2104 E-fermi : -5.7423 XC(G=0): -2.6556 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1979 2.00000 2 -23.9962 2.00000 3 -23.5771 2.00000 4 -23.2830 2.00000 5 -14.1315 2.00000 6 -13.5732 2.00000 7 -12.7933 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0.763E+01 0.128E+02 0.226E+02 0.210E-03 0.156E-03 0.180E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67331 2.44791 4.71480 0.129520 -0.112724 -0.123730 5.63745 4.74247 3.65107 -0.541720 0.470882 0.001853 3.31452 3.78349 6.57340 -0.098680 0.643299 0.417799 2.73981 6.44864 6.33305 -0.759372 -0.331478 -0.056978 3.27447 2.51263 5.55945 -0.135503 -0.128764 -0.038873 6.02811 3.28505 4.32066 -0.122852 0.326281 -0.100998 2.66392 5.12565 7.30082 0.067844 -0.263446 -0.464771 5.23589 6.36336 3.69881 1.128972 -0.143782 0.125082 3.16234 1.27557 6.37340 -0.003869 -0.096005 -0.031349 2.13786 2.65578 4.60822 -0.011320 -0.036747 -0.033125 6.75654 2.48966 3.30103 -0.005253 0.029761 -0.012262 6.84674 3.50778 5.54586 -0.001787 0.027250 -0.009971 1.20670 4.86937 7.49047 0.110822 0.089865 0.046900 3.41406 5.30226 8.55997 0.071597 0.077345 0.186047 3.88217 6.85581 3.33420 -0.303215 -0.541816 0.067276 6.13064 7.04373 2.72514 0.101932 -0.011161 -0.071516 5.59192 6.90154 5.06150 -0.193742 -0.092096 -0.071607 3.40441 7.11448 6.15871 0.566627 0.093334 0.170222 ----------------------------------------------------------------------------------- total drift: 0.013126 0.001138 0.000702 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2166692532 eV energy without entropy= -90.2337887336 energy(sigma->0) = -90.22237575 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.978 0.005 4.220 2 1.231 2.964 0.004 4.199 3 1.234 2.980 0.004 4.218 4 1.234 2.976 0.009 4.219 5 0.672 0.968 0.318 1.958 6 0.671 0.951 0.304 1.925 7 0.670 0.951 0.301 1.922 8 0.682 0.965 0.195 1.842 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.153 0.001 0.000 0.154 15 0.150 0.001 0.000 0.151 16 0.152 0.001 0.000 0.152 17 0.150 0.001 0.000 0.150 18 0.155 0.006 0.000 0.162 -------------------------------------------------- tot 9.15 15.75 1.14 26.04 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 163.788 User time (sec): 162.968 System time (sec): 0.820 Elapsed time (sec): 163.954 Maximum memory used (kb): 889232. Average memory used (kb): N/A Minor page faults: 176526 Major page faults: 0 Voluntary context switches: 2792