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 10:10:44 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 0.458 0.261 0.481- 5 1.63 6 1.64 2 0.546 0.491 0.375- 6 1.64 8 1.64 3 0.306 0.365 0.680- 7 1.64 5 1.65 4 0.291 0.633 0.626- 18 0.98 7 1.65 5 0.325 0.241 0.574- 9 1.49 10 1.50 1 1.63 3 1.65 6 0.591 0.344 0.432- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.251 0.511 0.730- 14 1.49 13 1.49 3 1.64 4 1.65 8 0.564 0.655 0.374- 16 1.49 17 1.49 15 1.50 2 1.64 9 0.341 0.115 0.652- 5 1.49 10 0.208 0.235 0.481- 5 1.50 11 0.654 0.268 0.322- 6 1.48 12 0.685 0.361 0.546- 6 1.49 13 0.104 0.500 0.750- 7 1.49 14 0.321 0.549 0.856- 7 1.49 15 0.428 0.717 0.371- 8 1.50 16 0.639 0.697 0.252- 8 1.49 17 0.636 0.700 0.497- 8 1.49 18 0.262 0.631 0.532- 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) 0.458128900 0.260584230 0.480784220 0.546325830 0.491457580 0.374596540 0.306059860 0.364942750 0.680224600 0.290569020 0.632571480 0.625546150 0.325457930 0.240743470 0.574070040 0.590651300 0.344146380 0.431712670 0.251253560 0.511266950 0.730059630 0.564361070 0.654950340 0.374293290 0.341300060 0.114864900 0.652355240 0.208062580 0.234679730 0.481441200 0.653615140 0.267717820 0.321539010 0.684638810 0.360916760 0.546402570 0.103742950 0.500118310 0.750108950 0.321354120 0.548997750 0.855549290 0.427748100 0.716760290 0.370935310 0.638648490 0.696954720 0.251846860 0.636004240 0.699747380 0.497414160 0.262164060 0.631097130 0.532177850 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) 0.45812890 0.26058423 0.48078422 0.54632583 0.49145758 0.37459654 0.30605986 0.36494275 0.68022460 0.29056902 0.63257148 0.62554615 0.32545793 0.24074347 0.57407004 0.59065130 0.34414638 0.43171267 0.25125356 0.51126695 0.73005963 0.56436107 0.65495034 0.37429329 0.34130006 0.11486490 0.65235524 0.20806258 0.23467973 0.48144120 0.65361514 0.26771782 0.32153901 0.68463881 0.36091676 0.54640257 0.10374295 0.50011831 0.75010895 0.32135412 0.54899775 0.85554929 0.42774810 0.71676029 0.37093531 0.63864849 0.69695472 0.25184686 0.63600424 0.69974738 0.49741416 0.26216406 0.63109713 0.53217785 position of ions in cartesian coordinates (Angst): 4.58128900 2.60584230 4.80784220 5.46325830 4.91457580 3.74596540 3.06059860 3.64942750 6.80224600 2.90569020 6.32571480 6.25546150 3.25457930 2.40743470 5.74070040 5.90651300 3.44146380 4.31712670 2.51253560 5.11266950 7.30059630 5.64361070 6.54950340 3.74293290 3.41300060 1.14864900 6.52355240 2.08062580 2.34679730 4.81441200 6.53615140 2.67717820 3.21539010 6.84638810 3.60916760 5.46402570 1.03742950 5.00118310 7.50108950 3.21354120 5.48997750 8.55549290 4.27748100 7.16760290 3.70935310 6.38648490 6.96954720 2.51846860 6.36004240 6.99747380 4.97414160 2.62164060 6.31097130 5.32177850 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3631258E+03 (-0.1432220E+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 = 843.04329297 -Hartree energ DENC = -2637.83922364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77960835 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00105388 eigenvalues EBANDS = -274.58376333 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.12578622 eV energy without entropy = 363.12473234 energy(sigma->0) = 363.12543493 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.3619431E+03 (-0.3493958E+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 = 843.04329297 -Hartree energ DENC = -2637.83922364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77960835 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00144957 eigenvalues EBANDS = -636.52724685 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.18269839 eV energy without entropy = 1.18124882 energy(sigma->0) = 1.18221520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9707195E+02 (-0.9675958E+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 = 843.04329297 -Hartree energ DENC = -2637.83922364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77960835 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02103863 eigenvalues EBANDS = -733.61878392 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.88924963 eV energy without entropy = -95.91028825 energy(sigma->0) = -95.89626250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4390082E+01 (-0.4381043E+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 = 843.04329297 -Hartree energ DENC = -2637.83922364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77960835 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02705584 eigenvalues EBANDS = -738.01488361 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27933210 eV energy without entropy = -100.30638794 energy(sigma->0) = -100.28835072 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8585298E-01 (-0.8583261E-01) number of electron 50.0000021 magnetization augmentation part 2.6798579 magnetization Broyden mixing: rms(total) = 0.22257E+01 rms(broyden)= 0.22246E+01 rms(prec ) = 0.27374E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.04329297 -Hartree energ DENC = -2637.83922364 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77960835 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02670968 eigenvalues EBANDS = -738.10039043 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.36518508 eV energy without entropy = -100.39189476 energy(sigma->0) = -100.37408831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8668732E+01 (-0.3143574E+01) number of electron 50.0000021 magnetization augmentation part 2.1159737 magnetization Broyden mixing: rms(total) = 0.11701E+01 rms(broyden)= 0.11697E+01 rms(prec ) = 0.13039E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1642 1.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.04329297 -Hartree energ DENC = -2741.31003448 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.55751519 PAW double counting = 3107.75344099 -3046.17810293 entropy T*S EENTRO = 0.02618700 eigenvalues EBANDS = -631.22390264 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69645271 eV energy without entropy = -91.72263971 energy(sigma->0) = -91.70518171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8317447E+00 (-0.1782393E+00) number of electron 50.0000020 magnetization augmentation part 2.0299348 magnetization Broyden mixing: rms(total) = 0.48393E+00 rms(broyden)= 0.48387E+00 rms(prec ) = 0.59123E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2593 1.1312 1.3874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.04329297 -Hartree energ DENC = -2767.33395984 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.64138882 PAW double counting = 4728.59603907 -4667.13423477 entropy T*S EENTRO = 0.02602594 eigenvalues EBANDS = -606.33841137 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86470799 eV energy without entropy = -90.89073393 energy(sigma->0) = -90.87338330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3879417E+00 (-0.5534095E-01) number of electron 50.0000020 magnetization augmentation part 2.0507632 magnetization Broyden mixing: rms(total) = 0.17047E+00 rms(broyden)= 0.17045E+00 rms(prec ) = 0.23194E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4668 2.2014 1.0995 1.0995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.04329297 -Hartree energ DENC = -2782.58353470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.90008419 PAW double counting = 5444.48683468 -5383.03133791 entropy T*S EENTRO = 0.02535774 eigenvalues EBANDS = -591.95261443 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47676627 eV energy without entropy = -90.50212401 energy(sigma->0) = -90.48521885 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8842845E-01 (-0.1396985E-01) number of electron 50.0000020 magnetization augmentation part 2.0550381 magnetization Broyden mixing: rms(total) = 0.44931E-01 rms(broyden)= 0.44909E-01 rms(prec ) = 0.88379E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4665 2.3127 1.1265 1.1265 1.3005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.04329297 -Hartree energ DENC = -2798.49112269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.92648928 PAW double counting = 5754.40384432 -5693.00210066 entropy T*S EENTRO = 0.02545731 eigenvalues EBANDS = -576.92934955 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38833782 eV energy without entropy = -90.41379513 energy(sigma->0) = -90.39682359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.6313231E-02 (-0.4112761E-02) number of electron 50.0000020 magnetization augmentation part 2.0449896 magnetization Broyden mixing: rms(total) = 0.32375E-01 rms(broyden)= 0.32358E-01 rms(prec ) = 0.58632E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4551 2.0973 2.0973 0.8853 1.0977 1.0977 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.04329297 -Hartree energ DENC = -2806.04614101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24949150 PAW double counting = 5782.78248105 -5721.39416865 entropy T*S EENTRO = 0.02562352 eigenvalues EBANDS = -569.67775515 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38202458 eV energy without entropy = -90.40764811 energy(sigma->0) = -90.39056576 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3136293E-02 (-0.4922774E-03) number of electron 50.0000020 magnetization augmentation part 2.0467140 magnetization Broyden mixing: rms(total) = 0.13609E-01 rms(broyden)= 0.13602E-01 rms(prec ) = 0.36651E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5032 2.5911 2.1960 1.0118 1.0118 1.1042 1.1042 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.04329297 -Hartree energ DENC = -2807.56131748 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23964144 PAW double counting = 5745.19858213 -5683.78267259 entropy T*S EENTRO = 0.02556642 eigenvalues EBANDS = -568.18340496 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38516088 eV energy without entropy = -90.41072730 energy(sigma->0) = -90.39368302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3425276E-02 (-0.5034444E-03) number of electron 50.0000020 magnetization augmentation part 2.0489215 magnetization Broyden mixing: rms(total) = 0.10567E-01 rms(broyden)= 0.10562E-01 rms(prec ) = 0.23456E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5306 2.6744 2.6744 1.1518 1.1518 0.9889 1.0365 1.0365 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.04329297 -Hartree energ DENC = -2810.52305607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32494064 PAW double counting = 5739.48924371 -5678.06020393 entropy T*S EENTRO = 0.02555492 eigenvalues EBANDS = -565.32350958 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38858615 eV energy without entropy = -90.41414108 energy(sigma->0) = -90.39710446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.4429627E-02 (-0.1052830E-03) number of electron 50.0000020 magnetization augmentation part 2.0492575 magnetization Broyden mixing: rms(total) = 0.73181E-02 rms(broyden)= 0.73170E-02 rms(prec ) = 0.14315E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7114 3.7711 2.3753 2.3753 0.9539 1.0859 1.0859 1.0219 1.0219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.04329297 -Hartree energ DENC = -2811.93989558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32707566 PAW double counting = 5720.12165707 -5658.68394332 entropy T*S EENTRO = 0.02555550 eigenvalues EBANDS = -563.92190927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39301578 eV energy without entropy = -90.41857128 energy(sigma->0) = -90.40153428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.3669022E-02 (-0.1371867E-03) number of electron 50.0000020 magnetization augmentation part 2.0472497 magnetization Broyden mixing: rms(total) = 0.46336E-02 rms(broyden)= 0.46311E-02 rms(prec ) = 0.78371E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7656 4.6764 2.6299 2.2363 1.1893 0.9375 1.1007 1.1007 1.0097 1.0097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.04329297 -Hartree energ DENC = -2813.49295576 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37005487 PAW double counting = 5732.68779940 -5671.25285930 entropy T*S EENTRO = 0.02555842 eigenvalues EBANDS = -562.41272659 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39668480 eV energy without entropy = -90.42224322 energy(sigma->0) = -90.40520427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2042368E-02 (-0.2916018E-04) number of electron 50.0000020 magnetization augmentation part 2.0478440 magnetization Broyden mixing: rms(total) = 0.18544E-02 rms(broyden)= 0.18537E-02 rms(prec ) = 0.39509E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8859 5.7069 2.7664 2.4630 1.7694 1.0319 1.0319 1.0766 1.0766 0.9680 0.9680 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.04329297 -Hartree energ DENC = -2813.52604768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35359874 PAW double counting = 5725.07265667 -5663.63571487 entropy T*S EENTRO = 0.02554595 eigenvalues EBANDS = -562.36721015 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39872717 eV energy without entropy = -90.42427312 energy(sigma->0) = -90.40724249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.1461079E-02 (-0.3179741E-04) number of electron 50.0000020 magnetization augmentation part 2.0485148 magnetization Broyden mixing: rms(total) = 0.29354E-02 rms(broyden)= 0.29339E-02 rms(prec ) = 0.39930E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8051 5.9272 2.8011 2.3979 1.7877 0.9825 0.9825 0.9187 1.0402 1.0402 0.9890 0.9890 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.04329297 -Hartree energ DENC = -2813.60208257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35041669 PAW double counting = 5726.17790710 -5664.74042422 entropy T*S EENTRO = 0.02553669 eigenvalues EBANDS = -562.28998610 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40018825 eV energy without entropy = -90.42572494 energy(sigma->0) = -90.40870048 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.2511695E-03 (-0.6155188E-05) number of electron 50.0000020 magnetization augmentation part 2.0481370 magnetization Broyden mixing: rms(total) = 0.12994E-02 rms(broyden)= 0.12989E-02 rms(prec ) = 0.20325E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8205 6.0387 2.8119 2.2234 2.2234 1.0806 1.0806 1.1915 1.1915 1.1043 0.9081 0.9963 0.9963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.04329297 -Hartree energ DENC = -2813.63108091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35162731 PAW double counting = 5727.67850425 -5666.24166612 entropy T*S EENTRO = 0.02554230 eigenvalues EBANDS = -562.26181041 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40043942 eV energy without entropy = -90.42598172 energy(sigma->0) = -90.40895352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.5232866E-03 (-0.1223195E-04) number of electron 50.0000020 magnetization augmentation part 2.0481577 magnetization Broyden mixing: rms(total) = 0.13084E-02 rms(broyden)= 0.13072E-02 rms(prec ) = 0.17105E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9159 6.9292 3.6635 2.5345 2.2691 1.5253 1.0717 1.0717 0.9313 0.9313 1.0003 1.0003 0.9892 0.9892 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.04329297 -Hartree energ DENC = -2813.58571089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34812634 PAW double counting = 5728.59752362 -5667.16022250 entropy T*S EENTRO = 0.02553504 eigenvalues EBANDS = -562.30465848 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40096270 eV energy without entropy = -90.42649774 energy(sigma->0) = -90.40947438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.7269736E-04 (-0.9866807E-06) number of electron 50.0000020 magnetization augmentation part 2.0480268 magnetization Broyden mixing: rms(total) = 0.96204E-03 rms(broyden)= 0.96196E-03 rms(prec ) = 0.12399E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9288 7.1597 3.9245 2.5669 2.4668 1.6544 1.0830 1.0830 1.0246 1.0246 0.9201 1.0019 1.0019 1.0459 1.0459 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.04329297 -Hartree energ DENC = -2813.61537831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34949763 PAW double counting = 5729.00141719 -5667.56463218 entropy T*S EENTRO = 0.02553538 eigenvalues EBANDS = -562.27591928 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40103540 eV energy without entropy = -90.42657078 energy(sigma->0) = -90.40954719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.7058367E-04 (-0.1977342E-05) number of electron 50.0000020 magnetization augmentation part 2.0479714 magnetization Broyden mixing: rms(total) = 0.26878E-03 rms(broyden)= 0.26743E-03 rms(prec ) = 0.38186E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9469 7.3279 4.4098 2.6337 2.4278 2.0377 1.1084 1.1084 1.2612 1.0162 1.0162 1.0247 1.0247 0.9669 0.9669 0.8728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.04329297 -Hartree energ DENC = -2813.60726758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34911208 PAW double counting = 5728.22345428 -5666.78655094 entropy T*S EENTRO = 0.02553683 eigenvalues EBANDS = -562.28383481 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40110599 eV energy without entropy = -90.42664282 energy(sigma->0) = -90.40961826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.3383785E-04 (-0.5630377E-06) number of electron 50.0000020 magnetization augmentation part 2.0480339 magnetization Broyden mixing: rms(total) = 0.27000E-03 rms(broyden)= 0.26985E-03 rms(prec ) = 0.34940E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9702 7.6220 4.7274 2.7060 2.7060 2.1649 1.5636 1.0658 1.0658 1.0201 1.0201 1.0423 1.0423 0.9215 0.9215 0.9670 0.9670 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.04329297 -Hartree energ DENC = -2813.60108634 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34905877 PAW double counting = 5728.00077027 -5666.56381542 entropy T*S EENTRO = 0.02553656 eigenvalues EBANDS = -562.29004782 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40113982 eV energy without entropy = -90.42667638 energy(sigma->0) = -90.40965201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 429 total energy-change (2. order) :-0.1470069E-04 (-0.2090756E-06) number of electron 50.0000020 magnetization augmentation part 2.0480592 magnetization Broyden mixing: rms(total) = 0.26559E-03 rms(broyden)= 0.26557E-03 rms(prec ) = 0.33492E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9811 7.7696 4.9276 3.0395 2.4318 2.0142 2.0142 1.1285 1.1285 1.0268 1.0268 1.1559 1.1559 1.0310 1.0310 0.9090 0.9440 0.9440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.04329297 -Hartree energ DENC = -2813.60019989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34902838 PAW double counting = 5727.72291967 -5666.28601323 entropy T*S EENTRO = 0.02553627 eigenvalues EBANDS = -562.29086990 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40115452 eV energy without entropy = -90.42669080 energy(sigma->0) = -90.40966662 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3346572E-05 (-0.1229874E-06) number of electron 50.0000020 magnetization augmentation part 2.0480592 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 843.04329297 -Hartree energ DENC = -2813.60389425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34920321 PAW double counting = 5727.90584036 -5666.46901792 entropy T*S EENTRO = 0.02553640 eigenvalues EBANDS = -562.28726984 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40115787 eV energy without entropy = -90.42669427 energy(sigma->0) = -90.40967001 -------------------------------------------------------------------------------------------------------- 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 -79.7186 2 -79.6489 3 -79.6831 4 -79.6077 5 -93.1733 6 -93.1042 7 -92.9378 8 -92.7487 9 -39.6943 10 -39.6905 11 -39.6105 12 -39.5975 13 -39.4780 14 -39.5343 15 -39.6848 16 -39.6772 17 -39.6628 18 -43.8809 E-fermi : -5.7738 XC(G=0): -2.6737 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1923 2.00000 2 -23.9788 2.00000 3 -23.6353 2.00000 4 -23.3444 2.00000 5 -14.1565 2.00000 6 -13.4275 2.00000 7 -12.6171 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-.141E+02 -.485E+01 -.585E+01 -.616E-03 -.128E-02 -.841E-04 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.58129 2.60584 4.80784 0.177064 0.052892 -0.062699 5.46326 4.91458 3.74597 0.021529 -0.174267 0.000323 3.06060 3.64943 6.80225 0.099725 -0.319681 -0.183906 2.90569 6.32571 6.25546 0.002722 0.078737 -0.346501 3.25458 2.40743 5.74070 -0.147166 0.107696 0.131798 5.90651 3.44146 4.31713 -0.030000 0.066384 0.051420 2.51254 5.11267 7.30060 -0.072501 0.101109 0.122062 5.64361 6.54950 3.74293 -0.168995 0.125133 0.056060 3.41300 1.14865 6.52355 -0.016893 0.078675 -0.032751 2.08063 2.34680 4.81441 0.026807 0.000370 0.099938 6.53615 2.67718 3.21539 -0.014081 -0.051316 -0.054183 6.84639 3.60917 5.46403 -0.041352 0.023493 0.006826 1.03743 5.00118 7.50109 0.016412 0.009571 -0.056133 3.21354 5.48998 8.55549 -0.024974 -0.056560 -0.023987 4.27748 7.16760 3.70935 0.104696 -0.030738 -0.016256 6.38648 6.96955 2.51847 0.025719 -0.007525 0.031119 6.36004 6.99747 4.97414 0.023285 0.015842 -0.046731 2.62164 6.31097 5.32178 0.018004 -0.019816 0.323600 ----------------------------------------------------------------------------------- total drift: 0.007650 -0.002803 0.002289 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4011578711 eV energy without entropy= -90.4266942730 energy(sigma->0) = -90.40967001 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.982 0.004 4.220 2 1.233 2.978 0.005 4.215 3 1.233 2.979 0.004 4.216 4 1.244 2.946 0.010 4.200 5 0.669 0.952 0.309 1.930 6 0.669 0.957 0.308 1.934 7 0.674 0.961 0.305 1.940 8 0.687 0.975 0.205 1.866 9 0.151 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.16 15.74 1.15 26.05 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 159.812 User time (sec): 158.960 System time (sec): 0.852 Elapsed time (sec): 159.984 Maximum memory used (kb): 888080. Average memory used (kb): N/A Minor page faults: 177346 Major page faults: 0 Voluntary context switches: 2992