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 23:58:34 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 0.241 0.473- 5 1.64 6 1.65 2 0.552 0.475 0.368- 6 1.64 8 1.64 3 0.332 0.380 0.659- 5 1.64 7 1.65 4 0.269 0.644 0.619- 18 0.98 7 1.65 5 0.328 0.249 0.559- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.599 0.332 0.430- 11 1.49 12 1.49 2 1.64 1 1.65 7 0.264 0.515 0.722- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.530 0.638 0.374- 16 1.49 15 1.49 17 1.50 2 1.64 9 0.320 0.126 0.642- 5 1.49 10 0.213 0.260 0.466- 5 1.49 11 0.671 0.257 0.325- 6 1.49 12 0.682 0.356 0.551- 6 1.49 13 0.120 0.490 0.747- 7 1.48 14 0.340 0.546 0.847- 7 1.49 15 0.388 0.670 0.345- 8 1.49 16 0.619 0.703 0.274- 8 1.49 17 0.566 0.691 0.510- 8 1.50 18 0.349 0.700 0.620- 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) 0.467837520 0.240924520 0.472855480 0.551604710 0.475229240 0.367582590 0.331644260 0.379543930 0.658805910 0.268643790 0.644181820 0.619322240 0.328370350 0.249033510 0.559492880 0.598520250 0.331519000 0.430372390 0.264000060 0.515401010 0.722480300 0.530384310 0.638152560 0.374123890 0.319520170 0.125926840 0.642406920 0.213259220 0.259968070 0.465730860 0.671306070 0.256766360 0.324561730 0.682364300 0.356295020 0.551220830 0.119909670 0.489500420 0.746501220 0.340278530 0.546410260 0.846685140 0.387627930 0.670107250 0.344904610 0.619498850 0.702827430 0.274012590 0.566145450 0.690708830 0.509988030 0.349170710 0.700021850 0.620010390 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) 0.46783752 0.24092452 0.47285548 0.55160471 0.47522924 0.36758259 0.33164426 0.37954393 0.65880591 0.26864379 0.64418182 0.61932224 0.32837035 0.24903351 0.55949288 0.59852025 0.33151900 0.43037239 0.26400006 0.51540101 0.72248030 0.53038431 0.63815256 0.37412389 0.31952017 0.12592684 0.64240692 0.21325922 0.25996807 0.46573086 0.67130607 0.25676636 0.32456173 0.68236430 0.35629502 0.55122083 0.11990967 0.48950042 0.74650122 0.34027853 0.54641026 0.84668514 0.38762793 0.67010725 0.34490461 0.61949885 0.70282743 0.27401259 0.56614545 0.69070883 0.50998803 0.34917071 0.70002185 0.62001039 position of ions in cartesian coordinates (Angst): 4.67837520 2.40924520 4.72855480 5.51604710 4.75229240 3.67582590 3.31644260 3.79543930 6.58805910 2.68643790 6.44181820 6.19322240 3.28370350 2.49033510 5.59492880 5.98520250 3.31519000 4.30372390 2.64000060 5.15401010 7.22480300 5.30384310 6.38152560 3.74123890 3.19520170 1.25926840 6.42406920 2.13259220 2.59968070 4.65730860 6.71306070 2.56766360 3.24561730 6.82364300 3.56295020 5.51220830 1.19909670 4.89500420 7.46501220 3.40278530 5.46410260 8.46685140 3.87627930 6.70107250 3.44904610 6.19498850 7.02827430 2.74012590 5.66145450 6.90708830 5.09988030 3.49170710 7.00021850 6.20010390 -------------------------------------------------------------------------------------------------------- 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 1344 Maximum index for augmentation-charges 4061 (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) : 0.3664487E+03 (-0.1429610E+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 = 874.14966812 -Hartree energ DENC = -2668.99253087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86485097 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00591276 eigenvalues EBANDS = -271.29224167 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.44865179 eV energy without entropy = 366.45456455 energy(sigma->0) = 366.45062271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3630348E+03 (-0.3496332E+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 = 874.14966812 -Hartree energ DENC = -2668.99253087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86485097 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00223477 eigenvalues EBANDS = -634.33518964 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.41385135 eV energy without entropy = 3.41161658 energy(sigma->0) = 3.41310642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9917290E+02 (-0.9883232E+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 = 874.14966812 -Hartree energ DENC = -2668.99253087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86485097 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02020500 eigenvalues EBANDS = -733.52606240 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.75905118 eV energy without entropy = -95.77925618 energy(sigma->0) = -95.76578618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.4419322E+01 (-0.4410077E+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 = 874.14966812 -Hartree energ DENC = -2668.99253087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86485097 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02619167 eigenvalues EBANDS = -737.95137067 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.17837278 eV energy without entropy = -100.20456445 energy(sigma->0) = -100.18710334 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8749588E-01 (-0.8744533E-01) number of electron 50.0000137 magnetization augmentation part 2.6685952 magnetization Broyden mixing: rms(total) = 0.22206E+01 rms(broyden)= 0.22196E+01 rms(prec ) = 0.27302E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.14966812 -Hartree energ DENC = -2668.99253087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86485097 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02574106 eigenvalues EBANDS = -738.03841595 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26586867 eV energy without entropy = -100.29160973 energy(sigma->0) = -100.27444902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8590688E+01 (-0.3111382E+01) number of electron 50.0000119 magnetization augmentation part 2.1049458 magnetization Broyden mixing: rms(total) = 0.11673E+01 rms(broyden)= 0.11669E+01 rms(prec ) = 0.13003E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1669 1.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.14966812 -Hartree energ DENC = -2771.78489911 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.61345092 PAW double counting = 3104.84514785 -3043.25425778 entropy T*S EENTRO = 0.01793611 eigenvalues EBANDS = -631.89737789 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67518058 eV energy without entropy = -91.69311669 energy(sigma->0) = -91.68115928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8126619E+00 (-0.1809965E+00) number of electron 50.0000117 magnetization augmentation part 2.0196600 magnetization Broyden mixing: rms(total) = 0.48398E+00 rms(broyden)= 0.48391E+00 rms(prec ) = 0.59019E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2638 1.1349 1.3928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.14966812 -Hartree energ DENC = -2797.74183951 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.68619255 PAW double counting = 4724.64555270 -4663.16144676 entropy T*S EENTRO = 0.01672755 eigenvalues EBANDS = -607.09252453 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86251867 eV energy without entropy = -90.87924622 energy(sigma->0) = -90.86809452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3812106E+00 (-0.5602115E-01) number of electron 50.0000118 magnetization augmentation part 2.0424700 magnetization Broyden mixing: rms(total) = 0.16741E+00 rms(broyden)= 0.16740E+00 rms(prec ) = 0.22775E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 2.2074 1.1005 1.1005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.14966812 -Hartree energ DENC = -2812.82691225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.93164531 PAW double counting = 5444.51101587 -5383.02921331 entropy T*S EENTRO = 0.01621968 eigenvalues EBANDS = -592.86888268 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48130806 eV energy without entropy = -90.49752774 energy(sigma->0) = -90.48671462 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8449024E-01 (-0.1368075E-01) number of electron 50.0000118 magnetization augmentation part 2.0458468 magnetization Broyden mixing: rms(total) = 0.42983E-01 rms(broyden)= 0.42960E-01 rms(prec ) = 0.85178E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5102 2.3617 1.1098 1.1098 1.4594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.14966812 -Hartree energ DENC = -2828.82772331 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96013272 PAW double counting = 5753.31098702 -5691.88395917 entropy T*S EENTRO = 0.01594918 eigenvalues EBANDS = -577.75702356 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39681782 eV energy without entropy = -90.41276699 energy(sigma->0) = -90.40213421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.5617305E-02 (-0.4478629E-02) number of electron 50.0000117 magnetization augmentation part 2.0349508 magnetization Broyden mixing: rms(total) = 0.31405E-01 rms(broyden)= 0.31392E-01 rms(prec ) = 0.53885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5330 2.2747 2.2747 0.8964 1.1095 1.1095 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.14966812 -Hartree energ DENC = -2837.38976073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31868173 PAW double counting = 5787.81216856 -5726.39904729 entropy T*S EENTRO = 0.01570596 eigenvalues EBANDS = -569.53376806 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39120051 eV energy without entropy = -90.40690647 energy(sigma->0) = -90.39643583 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3728986E-02 (-0.6538007E-03) number of electron 50.0000118 magnetization augmentation part 2.0366172 magnetization Broyden mixing: rms(total) = 0.15292E-01 rms(broyden)= 0.15290E-01 rms(prec ) = 0.33515E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5402 2.6766 1.9677 1.0789 1.0789 1.2194 1.2194 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.14966812 -Hartree energ DENC = -2838.66680529 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28650316 PAW double counting = 5739.18229228 -5677.73872011 entropy T*S EENTRO = 0.01557102 eigenvalues EBANDS = -568.25858987 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39492950 eV energy without entropy = -90.41050051 energy(sigma->0) = -90.40011984 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3477659E-02 (-0.6964825E-03) number of electron 50.0000118 magnetization augmentation part 2.0412300 magnetization Broyden mixing: rms(total) = 0.12407E-01 rms(broyden)= 0.12397E-01 rms(prec ) = 0.22835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5263 2.6293 2.6293 0.9554 1.1326 1.1326 1.1024 1.1024 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.14966812 -Hartree energ DENC = -2840.96301246 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34955209 PAW double counting = 5734.05480185 -5672.59687047 entropy T*S EENTRO = 0.01544581 eigenvalues EBANDS = -566.04314330 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39840716 eV energy without entropy = -90.41385296 energy(sigma->0) = -90.40355576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.2898301E-02 (-0.1188860E-03) number of electron 50.0000118 magnetization augmentation part 2.0407649 magnetization Broyden mixing: rms(total) = 0.79145E-02 rms(broyden)= 0.79138E-02 rms(prec ) = 0.14789E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6636 3.4464 2.4856 2.0657 0.9264 1.0869 1.0869 1.1054 1.1054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.14966812 -Hartree energ DENC = -2841.88124705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33452885 PAW double counting = 5713.56740702 -5652.10574808 entropy T*S EENTRO = 0.01543553 eigenvalues EBANDS = -565.11650105 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40130546 eV energy without entropy = -90.41674099 energy(sigma->0) = -90.40645064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2858967E-02 (-0.1634099E-03) number of electron 50.0000118 magnetization augmentation part 2.0388885 magnetization Broyden mixing: rms(total) = 0.58405E-02 rms(broyden)= 0.58364E-02 rms(prec ) = 0.93349E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7302 4.4336 2.6012 2.2404 1.1401 1.1401 1.0908 0.9155 1.0049 1.0049 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.14966812 -Hartree energ DENC = -2843.33235439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37158704 PAW double counting = 5726.24590714 -5664.78589423 entropy T*S EENTRO = 0.01539130 eigenvalues EBANDS = -563.70362060 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40416443 eV energy without entropy = -90.41955573 energy(sigma->0) = -90.40929486 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.2237149E-02 (-0.4291418E-04) number of electron 50.0000117 magnetization augmentation part 2.0380304 magnetization Broyden mixing: rms(total) = 0.40728E-02 rms(broyden)= 0.40714E-02 rms(prec ) = 0.60770E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7550 5.1207 2.6643 2.3329 1.0614 1.0614 1.3600 1.0810 1.0810 0.8936 0.8936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.14966812 -Hartree energ DENC = -2843.78390855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38015726 PAW double counting = 5729.16907045 -5667.71151947 entropy T*S EENTRO = 0.01534559 eigenvalues EBANDS = -563.26036618 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40640157 eV energy without entropy = -90.42174717 energy(sigma->0) = -90.41151677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1160376E-02 (-0.5321055E-04) number of electron 50.0000117 magnetization augmentation part 2.0394353 magnetization Broyden mixing: rms(total) = 0.33438E-02 rms(broyden)= 0.33407E-02 rms(prec ) = 0.47165E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8375 5.7766 2.9383 2.6082 1.7108 1.1228 1.1228 1.0374 1.0374 0.8839 0.9872 0.9872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.14966812 -Hartree energ DENC = -2843.80805645 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37301777 PAW double counting = 5726.16278606 -5664.70207038 entropy T*S EENTRO = 0.01533209 eigenvalues EBANDS = -563.23339037 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40756195 eV energy without entropy = -90.42289405 energy(sigma->0) = -90.41267265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 815 total energy-change (2. order) :-0.9126158E-03 (-0.1837185E-04) number of electron 50.0000118 magnetization augmentation part 2.0396603 magnetization Broyden mixing: rms(total) = 0.18477E-02 rms(broyden)= 0.18470E-02 rms(prec ) = 0.24248E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8370 6.4405 3.0543 2.4895 2.0232 0.9811 0.9811 1.1201 1.1201 1.0009 1.0009 0.9756 0.8567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.14966812 -Hartree energ DENC = -2843.86327161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37091298 PAW double counting = 5727.09034320 -5665.62934317 entropy T*S EENTRO = 0.01534701 eigenvalues EBANDS = -563.17728230 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40847457 eV energy without entropy = -90.42382157 energy(sigma->0) = -90.41359024 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1923000E-03 (-0.4327909E-05) number of electron 50.0000118 magnetization augmentation part 2.0396996 magnetization Broyden mixing: rms(total) = 0.13716E-02 rms(broyden)= 0.13712E-02 rms(prec ) = 0.18109E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8909 6.6085 3.4271 2.5050 2.4175 1.5368 1.1138 1.1138 1.0730 1.0730 0.8995 0.8995 0.9569 0.9569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.14966812 -Hartree energ DENC = -2843.80329344 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36704470 PAW double counting = 5726.28960390 -5664.82796377 entropy T*S EENTRO = 0.01534299 eigenvalues EBANDS = -563.23422055 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40866687 eV energy without entropy = -90.42400985 energy(sigma->0) = -90.41378120 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2342555E-03 (-0.5294273E-05) number of electron 50.0000118 magnetization augmentation part 2.0392326 magnetization Broyden mixing: rms(total) = 0.58119E-03 rms(broyden)= 0.58027E-03 rms(prec ) = 0.79695E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9192 7.2900 3.9783 2.6275 2.3620 1.6387 0.9671 0.9671 1.1087 1.1087 1.0618 1.0618 0.9506 0.8730 0.8730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.14966812 -Hartree energ DENC = -2843.82500378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36855441 PAW double counting = 5727.99260812 -5666.53152753 entropy T*S EENTRO = 0.01534000 eigenvalues EBANDS = -563.21369166 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40890112 eV energy without entropy = -90.42424112 energy(sigma->0) = -90.41401446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3956194E-04 (-0.3851217E-06) number of electron 50.0000118 magnetization augmentation part 2.0392028 magnetization Broyden mixing: rms(total) = 0.50400E-03 rms(broyden)= 0.50393E-03 rms(prec ) = 0.65541E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9470 7.4919 4.2544 2.6791 2.3473 2.0348 0.9749 0.9749 1.1179 1.1179 1.1817 1.1817 1.0217 1.0217 0.9195 0.8858 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.14966812 -Hartree energ DENC = -2843.81678952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36835336 PAW double counting = 5728.00962002 -5666.54862154 entropy T*S EENTRO = 0.01533826 eigenvalues EBANDS = -563.22166058 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40894068 eV energy without entropy = -90.42427894 energy(sigma->0) = -90.41405344 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 408 total energy-change (2. order) :-0.4482673E-04 (-0.8471100E-06) number of electron 50.0000118 magnetization augmentation part 2.0392381 magnetization Broyden mixing: rms(total) = 0.18013E-03 rms(broyden)= 0.17978E-03 rms(prec ) = 0.23634E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9641 7.7181 4.6616 2.7511 2.5991 2.0283 1.5653 0.9758 0.9758 1.1216 1.1216 1.1268 1.1268 0.9481 0.9481 0.8785 0.8785 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.14966812 -Hartree energ DENC = -2843.80794666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36823121 PAW double counting = 5727.52934688 -5666.06840946 entropy T*S EENTRO = 0.01533577 eigenvalues EBANDS = -563.23036257 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40898551 eV energy without entropy = -90.42432128 energy(sigma->0) = -90.41409743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1269793E-04 (-0.2887248E-06) number of electron 50.0000118 magnetization augmentation part 2.0392960 magnetization Broyden mixing: rms(total) = 0.17688E-03 rms(broyden)= 0.17678E-03 rms(prec ) = 0.22627E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9399 7.8228 4.7758 2.7051 2.7051 2.1228 1.8346 0.9840 0.9840 1.0968 1.0968 1.0894 1.0894 0.9963 0.9963 0.9235 0.9235 0.8315 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.14966812 -Hartree energ DENC = -2843.80025756 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36777368 PAW double counting = 5727.18166849 -5665.72066244 entropy T*S EENTRO = 0.01533569 eigenvalues EBANDS = -563.23767537 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40899821 eV energy without entropy = -90.42433390 energy(sigma->0) = -90.41411011 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3179040E-05 (-0.6597926E-07) number of electron 50.0000118 magnetization augmentation part 2.0392960 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.14966812 -Hartree energ DENC = -2843.79988001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36773137 PAW double counting = 5727.15480115 -5665.69380012 entropy T*S EENTRO = 0.01533566 eigenvalues EBANDS = -563.23800876 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40900139 eV energy without entropy = -90.42433705 energy(sigma->0) = -90.41411327 -------------------------------------------------------------------------------------------------------- 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 -79.6454 2 -79.7045 3 -79.6723 4 -79.6603 5 -93.1066 6 -93.0984 7 -92.9899 8 -92.8195 9 -39.6517 10 -39.6350 11 -39.6453 12 -39.6207 13 -39.6263 14 -39.6333 15 -39.7037 16 -39.7411 17 -39.8610 18 -43.8637 E-fermi : -5.7766 XC(G=0): -2.6518 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2068 2.00000 2 -24.0063 2.00000 3 -23.6704 2.00000 4 -23.3308 2.00000 5 -14.0618 2.00000 6 -13.4403 2.00000 7 -12.5707 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0.180E+02 0.146E+02 0.296E+02 0.613E-04 0.661E-03 0.271E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67838 2.40925 4.72855 0.026600 0.044541 -0.009454 5.51605 4.75229 3.67583 -0.000015 0.040767 -0.019748 3.31644 3.79544 6.58806 0.032987 0.061761 0.034377 2.68644 6.44182 6.19322 0.365162 0.299498 -0.008559 3.28370 2.49034 5.59493 -0.003538 -0.020051 -0.006386 5.98520 3.31519 4.30372 -0.030921 -0.039156 0.019842 2.64000 5.15401 7.22480 -0.029997 -0.099428 0.084387 5.30384 6.38153 3.74124 -0.042152 -0.011786 -0.050290 3.19520 1.25927 6.42407 0.005831 -0.011996 -0.001559 2.13259 2.59968 4.65731 -0.004288 -0.006995 -0.023822 6.71306 2.56766 3.24562 -0.006406 -0.007814 0.042035 6.82364 3.56295 5.51221 0.014250 -0.011125 -0.021494 1.19910 4.89500 7.46501 -0.037277 0.013762 0.021848 3.40279 5.46410 8.46685 -0.016787 -0.019080 0.001465 3.87628 6.70107 3.44905 0.070672 0.011096 -0.010827 6.19499 7.02827 2.74013 0.023057 0.027146 -0.030340 5.66145 6.90709 5.09988 -0.032346 -0.017148 0.014969 3.49171 7.00022 6.20010 -0.334835 -0.253992 -0.036445 ----------------------------------------------------------------------------------- total drift: -0.013263 0.004130 0.013096 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4090013872 eV energy without entropy= -90.4243370480 energy(sigma->0) = -90.41411327 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.970 0.005 4.213 2 1.232 2.981 0.005 4.217 3 1.234 2.978 0.004 4.217 4 1.246 2.939 0.010 4.196 5 0.671 0.958 0.307 1.936 6 0.671 0.956 0.308 1.935 7 0.674 0.963 0.302 1.939 8 0.687 0.978 0.205 1.870 9 0.152 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 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 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 15.73 1.15 26.05 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): 160.738 User time (sec): 159.870 System time (sec): 0.868 Elapsed time (sec): 160.947 Maximum memory used (kb): 894396. Average memory used (kb): N/A Minor page faults: 146440 Major page faults: 0 Voluntary context switches: 2887