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 01:39:23 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 0.468 0.238 0.479- 5 1.64 6 1.64 2 0.539 0.477 0.374- 6 1.64 8 1.65 3 0.330 0.374 0.667- 5 1.64 7 1.64 4 0.277 0.632 0.599- 18 0.98 7 1.65 5 0.329 0.243 0.568- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.594 0.333 0.432- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.264 0.516 0.716- 13 1.48 14 1.49 3 1.64 4 1.65 8 0.533 0.641 0.376- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.326 0.120 0.652- 5 1.49 10 0.213 0.248 0.475- 5 1.49 11 0.662 0.261 0.322- 6 1.48 12 0.684 0.357 0.548- 6 1.49 13 0.118 0.496 0.738- 7 1.48 14 0.336 0.558 0.840- 7 1.49 15 0.394 0.687 0.351- 8 1.49 16 0.623 0.695 0.271- 8 1.49 17 0.579 0.692 0.510- 8 1.50 18 0.340 0.705 0.612- 4 0.98 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) 0.467686850 0.238407550 0.479361830 0.539137740 0.476575440 0.374231460 0.329745170 0.373765710 0.667058430 0.276783060 0.631716730 0.599395930 0.329495960 0.242750030 0.568078280 0.593501570 0.333195040 0.432021240 0.263692680 0.516099280 0.716149820 0.533398170 0.641095510 0.376302030 0.326017410 0.119872040 0.651826840 0.213181520 0.248066570 0.475152900 0.662233830 0.261179290 0.321888530 0.684291760 0.356596140 0.548336340 0.118310560 0.496084300 0.737728530 0.335853050 0.557910060 0.839654500 0.394380290 0.687138080 0.351241400 0.623490730 0.694787890 0.270519240 0.578895830 0.692071010 0.509622240 0.339989940 0.705207300 0.612488470 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) 0.46768685 0.23840755 0.47936183 0.53913774 0.47657544 0.37423146 0.32974517 0.37376571 0.66705843 0.27678306 0.63171673 0.59939593 0.32949596 0.24275003 0.56807828 0.59350157 0.33319504 0.43202124 0.26369268 0.51609928 0.71614982 0.53339817 0.64109551 0.37630203 0.32601741 0.11987204 0.65182684 0.21318152 0.24806657 0.47515290 0.66223383 0.26117929 0.32188853 0.68429176 0.35659614 0.54833634 0.11831056 0.49608430 0.73772853 0.33585305 0.55791006 0.83965450 0.39438029 0.68713808 0.35124140 0.62349073 0.69478789 0.27051924 0.57889583 0.69207101 0.50962224 0.33998994 0.70520730 0.61248847 position of ions in cartesian coordinates (Angst): 4.67686850 2.38407550 4.79361830 5.39137740 4.76575440 3.74231460 3.29745170 3.73765710 6.67058430 2.76783060 6.31716730 5.99395930 3.29495960 2.42750030 5.68078280 5.93501570 3.33195040 4.32021240 2.63692680 5.16099280 7.16149820 5.33398170 6.41095510 3.76302030 3.26017410 1.19872040 6.51826840 2.13181520 2.48066570 4.75152900 6.62233830 2.61179290 3.21888530 6.84291760 3.56596140 5.48336340 1.18310560 4.96084300 7.37728530 3.35853050 5.57910060 8.39654500 3.94380290 6.87138080 3.51241400 6.23490730 6.94787890 2.70519240 5.78895830 6.92071010 5.09622240 3.39989940 7.05207300 6.12488470 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1343 Maximum index for augmentation-charges 4058 (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) : 0.3677089E+03 (-0.1429429E+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 = 899.54172661 -Hartree energ DENC = -2694.13370363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88845518 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00079785 eigenvalues EBANDS = -270.31161590 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.70888240 eV energy without entropy = 367.70968025 energy(sigma->0) = 367.70914835 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3631076E+03 (-0.3484338E+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 = 899.54172661 -Hartree energ DENC = -2694.13370363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88845518 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00404748 eigenvalues EBANDS = -633.42406694 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.60127669 eV energy without entropy = 4.59722921 energy(sigma->0) = 4.59992753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1000863E+03 (-0.9975228E+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 = 899.54172661 -Hartree energ DENC = -2694.13370363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88845518 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01850380 eigenvalues EBANDS = -733.52479686 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.48499691 eV energy without entropy = -95.50350071 energy(sigma->0) = -95.49116484 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4683800E+01 (-0.4672569E+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 = 899.54172661 -Hartree energ DENC = -2694.13370363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88845518 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02482710 eigenvalues EBANDS = -738.21492012 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.16879686 eV energy without entropy = -100.19362396 energy(sigma->0) = -100.17707256 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9257804E-01 (-0.9253701E-01) number of electron 50.0000053 magnetization augmentation part 2.6691953 magnetization Broyden mixing: rms(total) = 0.22214E+01 rms(broyden)= 0.22204E+01 rms(prec ) = 0.27314E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.54172661 -Hartree energ DENC = -2694.13370363 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.88845518 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02438303 eigenvalues EBANDS = -738.30705408 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26137490 eV energy without entropy = -100.28575793 energy(sigma->0) = -100.26950258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8592938E+01 (-0.3083085E+01) number of electron 50.0000044 magnetization augmentation part 2.1081956 magnetization Broyden mixing: rms(total) = 0.11694E+01 rms(broyden)= 0.11691E+01 rms(prec ) = 0.13033E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1692 1.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.54172661 -Hartree energ DENC = -2797.00561615 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62687238 PAW double counting = 3105.73979887 -3044.15048316 entropy T*S EENTRO = 0.02062579 eigenvalues EBANDS = -632.07651209 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.66843656 eV energy without entropy = -91.68906234 energy(sigma->0) = -91.67531182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8231187E+00 (-0.1819536E+00) number of electron 50.0000042 magnetization augmentation part 2.0208541 magnetization Broyden mixing: rms(total) = 0.48335E+00 rms(broyden)= 0.48329E+00 rms(prec ) = 0.59065E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2617 1.1390 1.3845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.54172661 -Hartree energ DENC = -2823.28003989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.71443483 PAW double counting = 4734.88970923 -4673.41451855 entropy T*S EENTRO = 0.01924745 eigenvalues EBANDS = -606.95102871 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84531783 eV energy without entropy = -90.86456528 energy(sigma->0) = -90.85173365 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3856150E+00 (-0.5624496E-01) number of electron 50.0000043 magnetization augmentation part 2.0440726 magnetization Broyden mixing: rms(total) = 0.16823E+00 rms(broyden)= 0.16822E+00 rms(prec ) = 0.23019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 2.2038 1.1007 1.1007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.54172661 -Hartree energ DENC = -2838.36703709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95068442 PAW double counting = 5446.44790568 -5384.97456451 entropy T*S EENTRO = 0.01840272 eigenvalues EBANDS = -592.71197189 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.45970285 eV energy without entropy = -90.47810557 energy(sigma->0) = -90.46583709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8863273E-01 (-0.1381136E-01) number of electron 50.0000043 magnetization augmentation part 2.0475225 magnetization Broyden mixing: rms(total) = 0.43422E-01 rms(broyden)= 0.43399E-01 rms(prec ) = 0.87014E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5118 2.3669 1.1088 1.1088 1.4628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.54172661 -Hartree energ DENC = -2854.57384854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.98582119 PAW double counting = 5755.24114169 -5693.82376964 entropy T*S EENTRO = 0.01815676 eigenvalues EBANDS = -577.39544938 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37107012 eV energy without entropy = -90.38922688 energy(sigma->0) = -90.37712238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.6235864E-02 (-0.4775565E-02) number of electron 50.0000042 magnetization augmentation part 2.0364449 magnetization Broyden mixing: rms(total) = 0.32440E-01 rms(broyden)= 0.32426E-01 rms(prec ) = 0.55234E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5340 2.2689 2.2689 0.9047 1.1136 1.1136 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.54172661 -Hartree energ DENC = -2863.46690264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35593963 PAW double counting = 5790.36896953 -5728.96566109 entropy T*S EENTRO = 0.01761850 eigenvalues EBANDS = -568.85167600 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36483426 eV energy without entropy = -90.38245276 energy(sigma->0) = -90.37070709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3557090E-02 (-0.7180521E-03) number of electron 50.0000043 magnetization augmentation part 2.0384674 magnetization Broyden mixing: rms(total) = 0.15188E-01 rms(broyden)= 0.15186E-01 rms(prec ) = 0.33971E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5442 2.6920 1.9472 1.0885 1.0885 1.2244 1.2244 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.54172661 -Hartree energ DENC = -2864.60407982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31323056 PAW double counting = 5739.26072493 -5677.82544023 entropy T*S EENTRO = 0.01756243 eigenvalues EBANDS = -567.70726703 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36839135 eV energy without entropy = -90.38595378 energy(sigma->0) = -90.37424549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3343899E-02 (-0.7443873E-03) number of electron 50.0000042 magnetization augmentation part 2.0429685 magnetization Broyden mixing: rms(total) = 0.13119E-01 rms(broyden)= 0.13108E-01 rms(prec ) = 0.23717E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5314 2.6472 2.6472 0.9583 1.1420 1.1420 1.0914 1.0914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.54172661 -Hartree energ DENC = -2867.04266935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38181237 PAW double counting = 5736.21773601 -5674.76836202 entropy T*S EENTRO = 0.01760498 eigenvalues EBANDS = -565.35473504 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37173525 eV energy without entropy = -90.38934022 energy(sigma->0) = -90.37760357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.2858443E-02 (-0.1531513E-03) number of electron 50.0000042 magnetization augmentation part 2.0421169 magnetization Broyden mixing: rms(total) = 0.82064E-02 rms(broyden)= 0.82052E-02 rms(prec ) = 0.15333E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6652 3.4062 2.5015 2.1500 0.9335 1.0898 1.0898 1.0754 1.0754 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.54172661 -Hartree energ DENC = -2867.89935828 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36191744 PAW double counting = 5714.37263619 -5652.91905425 entropy T*S EENTRO = 0.01743864 eigenvalues EBANDS = -564.48505124 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37459369 eV energy without entropy = -90.39203233 energy(sigma->0) = -90.38040657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2994612E-02 (-0.1346100E-03) number of electron 50.0000042 magnetization augmentation part 2.0406371 magnetization Broyden mixing: rms(total) = 0.56394E-02 rms(broyden)= 0.56364E-02 rms(prec ) = 0.91850E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7193 4.3960 2.4241 2.4241 1.1381 1.1381 1.0634 0.8928 0.9986 0.9986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.54172661 -Hartree energ DENC = -2869.42919685 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40291528 PAW double counting = 5727.72521020 -5666.27272680 entropy T*S EENTRO = 0.01731785 eigenvalues EBANDS = -562.99798579 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37758830 eV energy without entropy = -90.39490616 energy(sigma->0) = -90.38336092 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2362785E-02 (-0.4067990E-04) number of electron 50.0000042 magnetization augmentation part 2.0396409 magnetization Broyden mixing: rms(total) = 0.42577E-02 rms(broyden)= 0.42564E-02 rms(prec ) = 0.63636E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7805 5.2234 2.6759 2.2892 1.4914 1.0586 1.0586 1.0821 1.0821 0.9219 0.9219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.54172661 -Hartree energ DENC = -2869.95816173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41570350 PAW double counting = 5732.33479042 -5670.88539515 entropy T*S EENTRO = 0.01732908 eigenvalues EBANDS = -562.48109502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37995109 eV energy without entropy = -90.39728016 energy(sigma->0) = -90.38572745 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1378844E-02 (-0.5824121E-04) number of electron 50.0000042 magnetization augmentation part 2.0413695 magnetization Broyden mixing: rms(total) = 0.30288E-02 rms(broyden)= 0.30253E-02 rms(prec ) = 0.43459E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8904 5.9191 3.0024 2.6657 1.8248 1.0310 1.0310 1.1480 1.1480 1.2115 0.9263 0.8865 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.54172661 -Hartree energ DENC = -2869.87456970 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40033669 PAW double counting = 5726.44743247 -5664.99384837 entropy T*S EENTRO = 0.01734509 eigenvalues EBANDS = -562.55490391 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38132993 eV energy without entropy = -90.39867502 energy(sigma->0) = -90.38711163 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 711 total energy-change (2. order) :-0.8858553E-03 (-0.1526191E-04) number of electron 50.0000042 magnetization augmentation part 2.0414550 magnetization Broyden mixing: rms(total) = 0.19464E-02 rms(broyden)= 0.19459E-02 rms(prec ) = 0.24933E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8738 6.4934 3.1243 2.5135 2.1112 1.0291 1.0291 1.1258 1.1258 1.1654 0.8958 0.9361 0.9361 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.54172661 -Hartree energ DENC = -2869.95189215 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40060953 PAW double counting = 5728.78926337 -5667.33591779 entropy T*S EENTRO = 0.01730323 eigenvalues EBANDS = -562.47845979 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38221579 eV energy without entropy = -90.39951902 energy(sigma->0) = -90.38798353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1608023E-03 (-0.4708421E-05) number of electron 50.0000042 magnetization augmentation part 2.0412328 magnetization Broyden mixing: rms(total) = 0.99614E-03 rms(broyden)= 0.99550E-03 rms(prec ) = 0.13507E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8995 6.6982 3.3290 2.4045 2.4045 1.5256 1.0368 1.0368 1.1538 1.1538 1.0769 1.0769 0.8984 0.8984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.54172661 -Hartree energ DENC = -2869.92066083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39867781 PAW double counting = 5728.66714116 -5667.21379070 entropy T*S EENTRO = 0.01730088 eigenvalues EBANDS = -562.50792272 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38237659 eV energy without entropy = -90.39967746 energy(sigma->0) = -90.38814355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 519 total energy-change (2. order) :-0.1824759E-03 (-0.2929592E-05) number of electron 50.0000042 magnetization augmentation part 2.0409463 magnetization Broyden mixing: rms(total) = 0.30801E-03 rms(broyden)= 0.30710E-03 rms(prec ) = 0.50488E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9435 7.3511 4.0594 2.6440 2.3142 1.7130 1.0256 1.0256 1.1200 1.1200 1.0667 1.0667 0.9610 0.8711 0.8711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.54172661 -Hartree energ DENC = -2869.92382378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39927547 PAW double counting = 5729.85054725 -5668.39747991 entropy T*S EENTRO = 0.01729083 eigenvalues EBANDS = -562.50524673 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38255906 eV energy without entropy = -90.39984989 energy(sigma->0) = -90.38832267 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4730985E-04 (-0.4023614E-06) number of electron 50.0000042 magnetization augmentation part 2.0408937 magnetization Broyden mixing: rms(total) = 0.40376E-03 rms(broyden)= 0.40370E-03 rms(prec ) = 0.52732E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9428 7.5092 4.1391 2.6283 2.1047 2.1047 1.0953 1.0953 1.1439 1.1439 1.1776 1.1776 0.9849 0.9101 0.9637 0.9637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.54172661 -Hartree energ DENC = -2869.92112660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39927837 PAW double counting = 5730.08649812 -5668.63353289 entropy T*S EENTRO = 0.01729099 eigenvalues EBANDS = -562.50789216 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38260637 eV energy without entropy = -90.39989736 energy(sigma->0) = -90.38837004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 423 total energy-change (2. order) :-0.3760413E-04 (-0.5079348E-06) number of electron 50.0000042 magnetization augmentation part 2.0408462 magnetization Broyden mixing: rms(total) = 0.40688E-03 rms(broyden)= 0.40678E-03 rms(prec ) = 0.51583E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9860 7.7554 4.5110 2.6074 2.6074 2.2639 1.7385 1.0464 1.0464 1.1430 1.1430 1.0924 1.0924 0.9724 0.9724 0.8924 0.8924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.54172661 -Hartree energ DENC = -2869.92285200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39964738 PAW double counting = 5729.70419674 -5668.25144985 entropy T*S EENTRO = 0.01729650 eigenvalues EBANDS = -562.50636057 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38264398 eV energy without entropy = -90.39994048 energy(sigma->0) = -90.38840948 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1738584E-04 (-0.4077309E-06) number of electron 50.0000042 magnetization augmentation part 2.0409261 magnetization Broyden mixing: rms(total) = 0.28053E-03 rms(broyden)= 0.28044E-03 rms(prec ) = 0.35070E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9552 7.7830 4.6878 2.7899 2.7899 2.1940 1.8230 1.0909 1.0909 1.0680 1.0680 1.1088 1.1088 1.0054 1.0054 0.8916 0.8916 0.8420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.54172661 -Hartree energ DENC = -2869.90405228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39863901 PAW double counting = 5729.01905003 -5667.56609798 entropy T*S EENTRO = 0.01729678 eigenvalues EBANDS = -562.52437473 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38266136 eV energy without entropy = -90.39995815 energy(sigma->0) = -90.38842696 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1977911E-05 (-0.2534685E-06) number of electron 50.0000042 magnetization augmentation part 2.0409261 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 899.54172661 -Hartree energ DENC = -2869.90075117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39843409 PAW double counting = 5728.92727310 -5667.47424937 entropy T*S EENTRO = 0.01729489 eigenvalues EBANDS = -562.52754269 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38266334 eV energy without entropy = -90.39995823 energy(sigma->0) = -90.38842831 -------------------------------------------------------------------------------------------------------- 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 -79.6413 2 -79.6545 3 -79.6738 4 -79.6789 5 -93.1133 6 -93.0766 7 -92.9991 8 -92.7345 9 -39.6705 10 -39.6384 11 -39.6036 12 -39.6038 13 -39.5761 14 -39.6765 15 -39.6578 16 -39.6561 17 -39.7519 18 -43.9339 E-fermi : -5.7529 XC(G=0): -2.6502 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2255 2.00000 2 -23.9982 2.00000 3 -23.6495 2.00000 4 -23.3228 2.00000 5 -14.0466 2.00000 6 -13.4144 2.00000 7 -12.5751 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0.149E+02 0.239E+02 0.327E+02 -.604E-03 0.992E-03 0.132E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67687 2.38408 4.79362 0.031231 0.054728 0.011502 5.39138 4.76575 3.74231 0.001150 -0.018443 -0.003765 3.29745 3.73766 6.67058 0.001472 -0.028006 0.014972 2.76783 6.31717 5.99396 0.266535 0.472950 -0.004371 3.29496 2.42750 5.68078 -0.000846 0.018854 -0.002720 5.93502 3.33195 4.32021 0.001406 -0.017156 -0.017442 2.63693 5.16099 7.16150 -0.054418 -0.115861 0.111635 5.33398 6.41096 3.76302 0.042396 -0.015465 0.000310 3.26017 1.19872 6.51827 0.006017 0.002724 0.008566 2.13182 2.48067 4.75153 -0.010584 0.017951 0.010977 6.62234 2.61179 3.21889 0.013550 -0.011868 -0.001169 6.84292 3.56596 5.48336 -0.037674 0.023509 -0.034894 1.18311 4.96084 7.37729 -0.048106 -0.052588 0.043453 3.35853 5.57910 8.39655 -0.011239 -0.002882 -0.007544 3.94380 6.87138 3.51241 -0.019088 -0.005025 -0.053741 6.23491 6.94788 2.70519 0.048053 0.009570 -0.013126 5.78896 6.92071 5.09622 -0.006866 0.017782 -0.001247 3.39990 7.05207 6.12488 -0.222990 -0.350773 -0.061396 ----------------------------------------------------------------------------------- total drift: 0.005647 0.008125 0.006132 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3826633423 eV energy without entropy= -90.3999582342 energy(sigma->0) = -90.38842831 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.971 0.005 4.214 2 1.232 2.979 0.005 4.215 3 1.235 2.977 0.005 4.216 4 1.245 2.945 0.010 4.200 5 0.671 0.957 0.307 1.935 6 0.670 0.956 0.307 1.934 7 0.674 0.965 0.303 1.942 8 0.687 0.979 0.205 1.871 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.731 User time (sec): 159.896 System time (sec): 0.836 Elapsed time (sec): 160.889 Maximum memory used (kb): 889708. Average memory used (kb): N/A Minor page faults: 157456 Major page faults: 0 Voluntary context switches: 3570