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 09:37:16 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 0.461 0.260 0.481- 6 1.64 5 1.64 2 0.552 0.479 0.351- 6 1.64 8 1.65 3 0.323 0.367 0.687- 5 1.65 7 1.65 4 0.275 0.628 0.617- 18 0.97 7 1.66 5 0.327 0.248 0.574- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.594 0.340 0.427- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.254 0.510 0.731- 13 1.49 14 1.49 3 1.65 4 1.66 8 0.541 0.643 0.359- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.334 0.117 0.645- 5 1.49 10 0.207 0.256 0.486- 5 1.49 11 0.661 0.252 0.327- 6 1.49 12 0.683 0.372 0.542- 6 1.49 13 0.106 0.493 0.743- 7 1.49 14 0.319 0.550 0.859- 7 1.49 15 0.410 0.685 0.302- 8 1.49 16 0.653 0.705 0.281- 8 1.49 17 0.551 0.689 0.501- 8 1.50 18 0.359 0.677 0.618- 4 0.97 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) 0.461235340 0.260351800 0.480591960 0.551894270 0.479212230 0.350706950 0.322717160 0.367049130 0.687256920 0.275299810 0.627950280 0.616686420 0.326993320 0.247662930 0.574142940 0.593889130 0.339900040 0.426774170 0.253853770 0.510392980 0.731302990 0.541098810 0.643326360 0.358588990 0.334166860 0.116710050 0.644679770 0.207108300 0.256066580 0.485536800 0.660634740 0.251969510 0.327220670 0.682729440 0.372279590 0.542387930 0.106477580 0.493259990 0.743492170 0.318996420 0.550121130 0.859259250 0.410022990 0.685116500 0.302001930 0.653055450 0.704862010 0.281316990 0.550575320 0.689240630 0.501438340 0.359337220 0.677045890 0.617672700 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) 0.46123534 0.26035180 0.48059196 0.55189427 0.47921223 0.35070695 0.32271716 0.36704913 0.68725692 0.27529981 0.62795028 0.61668642 0.32699332 0.24766293 0.57414294 0.59388913 0.33990004 0.42677417 0.25385377 0.51039298 0.73130299 0.54109881 0.64332636 0.35858899 0.33416686 0.11671005 0.64467977 0.20710830 0.25606658 0.48553680 0.66063474 0.25196951 0.32722067 0.68272944 0.37227959 0.54238793 0.10647758 0.49325999 0.74349217 0.31899642 0.55012113 0.85925925 0.41002299 0.68511650 0.30200193 0.65305545 0.70486201 0.28131699 0.55057532 0.68924063 0.50143834 0.35933722 0.67704589 0.61767270 position of ions in cartesian coordinates (Angst): 4.61235340 2.60351800 4.80591960 5.51894270 4.79212230 3.50706950 3.22717160 3.67049130 6.87256920 2.75299810 6.27950280 6.16686420 3.26993320 2.47662930 5.74142940 5.93889130 3.39900040 4.26774170 2.53853770 5.10392980 7.31302990 5.41098810 6.43326360 3.58588990 3.34166860 1.16710050 6.44679770 2.07108300 2.56066580 4.85536800 6.60634740 2.51969510 3.27220670 6.82729440 3.72279590 5.42387930 1.06477580 4.93259990 7.43492170 3.18996420 5.50121130 8.59259250 4.10022990 6.85116500 3.02001930 6.53055450 7.04862010 2.81316990 5.50575320 6.89240630 5.01438340 3.59337220 6.77045890 6.17672700 -------------------------------------------------------------------------------------------------------- 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 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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 1351 Maximum index for augmentation-charges 4063 (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) : 0.3624149E+03 (-0.1432604E+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 = 840.90282574 -Hartree energ DENC = -2636.25717536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81177404 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00950610 eigenvalues EBANDS = -274.77685789 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 362.41489063 eV energy without entropy = 362.40538453 energy(sigma->0) = 362.41172193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 828 total energy-change (2. order) :-0.3594610E+03 (-0.3472038E+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 = 840.90282574 -Hartree energ DENC = -2636.25717536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81177404 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145456 eigenvalues EBANDS = -634.22984604 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.95385094 eV energy without entropy = 2.95239638 energy(sigma->0) = 2.95336609 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9858779E+02 (-0.9824526E+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 = 840.90282574 -Hartree energ DENC = -2636.25717536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81177404 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02094021 eigenvalues EBANDS = -732.83711867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.63393605 eV energy without entropy = -95.65487626 energy(sigma->0) = -95.64091612 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4563301E+01 (-0.4550933E+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 = 840.90282574 -Hartree energ DENC = -2636.25717536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81177404 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03108195 eigenvalues EBANDS = -737.41056125 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19723688 eV energy without entropy = -100.22831884 energy(sigma->0) = -100.20759754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8820744E-01 (-0.8816363E-01) number of electron 50.0000161 magnetization augmentation part 2.6692205 magnetization Broyden mixing: rms(total) = 0.22153E+01 rms(broyden)= 0.22143E+01 rms(prec ) = 0.27257E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90282574 -Hartree energ DENC = -2636.25717536 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81177404 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03063870 eigenvalues EBANDS = -737.49832544 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28544432 eV energy without entropy = -100.31608303 energy(sigma->0) = -100.29565722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8594576E+01 (-0.3095384E+01) number of electron 50.0000138 magnetization augmentation part 2.1052869 magnetization Broyden mixing: rms(total) = 0.11651E+01 rms(broyden)= 0.11647E+01 rms(prec ) = 0.12975E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1643 1.1643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90282574 -Hartree energ DENC = -2739.13599306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.56658804 PAW double counting = 3096.71846116 -3035.12318242 entropy T*S EENTRO = 0.01911580 eigenvalues EBANDS = -631.27383449 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69086803 eV energy without entropy = -91.70998383 energy(sigma->0) = -91.69723996 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7982941E+00 (-0.1847294E+00) number of electron 50.0000134 magnetization augmentation part 2.0185099 magnetization Broyden mixing: rms(total) = 0.48326E+00 rms(broyden)= 0.48319E+00 rms(prec ) = 0.58912E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2585 1.1444 1.3726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90282574 -Hartree energ DENC = -2765.07403938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.63583107 PAW double counting = 4705.48409498 -4643.99273190 entropy T*S EENTRO = 0.01825054 eigenvalues EBANDS = -606.50195615 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.89257390 eV energy without entropy = -90.91082444 energy(sigma->0) = -90.89865741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3771294E+00 (-0.5507292E-01) number of electron 50.0000135 magnetization augmentation part 2.0422590 magnetization Broyden mixing: rms(total) = 0.16905E+00 rms(broyden)= 0.16904E+00 rms(prec ) = 0.22934E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4691 2.2091 1.0990 1.0990 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90282574 -Hartree energ DENC = -2779.84892952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.86139683 PAW double counting = 5406.56060201 -5345.06754712 entropy T*S EENTRO = 0.01795933 eigenvalues EBANDS = -592.57690292 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51544446 eV energy without entropy = -90.53340378 energy(sigma->0) = -90.52143090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8585620E-01 (-0.1365927E-01) number of electron 50.0000136 magnetization augmentation part 2.0451621 magnetization Broyden mixing: rms(total) = 0.42683E-01 rms(broyden)= 0.42660E-01 rms(prec ) = 0.84559E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5191 2.3726 1.1059 1.1059 1.4920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90282574 -Hartree energ DENC = -2795.94223824 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.90319913 PAW double counting = 5717.74731832 -5656.31020401 entropy T*S EENTRO = 0.01761265 eigenvalues EBANDS = -577.38325305 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42958826 eV energy without entropy = -90.44720091 energy(sigma->0) = -90.43545914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.5219673E-02 (-0.4486015E-02) number of electron 50.0000135 magnetization augmentation part 2.0342826 magnetization Broyden mixing: rms(total) = 0.31438E-01 rms(broyden)= 0.31425E-01 rms(prec ) = 0.53669E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5388 2.2801 2.2801 0.9076 1.1131 1.1131 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90282574 -Hartree energ DENC = -2804.54400341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26597049 PAW double counting = 5752.24586544 -5690.82161363 entropy T*S EENTRO = 0.01741653 eigenvalues EBANDS = -569.12598094 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42436858 eV energy without entropy = -90.44178511 energy(sigma->0) = -90.43017409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3742872E-02 (-0.6464089E-03) number of electron 50.0000135 magnetization augmentation part 2.0362853 magnetization Broyden mixing: rms(total) = 0.14430E-01 rms(broyden)= 0.14429E-01 rms(prec ) = 0.32810E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5440 2.6744 1.9466 1.0662 1.1152 1.2309 1.2309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90282574 -Hartree energ DENC = -2805.59045124 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22229772 PAW double counting = 5701.59471033 -5640.13854767 entropy T*S EENTRO = 0.01716560 eigenvalues EBANDS = -568.07126312 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42811145 eV energy without entropy = -90.44527706 energy(sigma->0) = -90.43383332 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3518186E-02 (-0.7190984E-03) number of electron 50.0000136 magnetization augmentation part 2.0410016 magnetization Broyden mixing: rms(total) = 0.12971E-01 rms(broyden)= 0.12960E-01 rms(prec ) = 0.23206E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5167 2.6125 2.6125 0.9534 1.1235 1.1235 1.0958 1.0958 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90282574 -Hartree energ DENC = -2807.91781697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28862353 PAW double counting = 5698.31029966 -5636.84022790 entropy T*S EENTRO = 0.01686880 eigenvalues EBANDS = -565.82735370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43162964 eV energy without entropy = -90.44849844 energy(sigma->0) = -90.43725257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 864 total energy-change (2. order) :-0.2677794E-02 (-0.1548229E-03) number of electron 50.0000135 magnetization augmentation part 2.0396986 magnetization Broyden mixing: rms(total) = 0.76147E-02 rms(broyden)= 0.76136E-02 rms(prec ) = 0.14631E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6546 3.3605 2.5617 2.0379 0.9267 1.0866 1.0866 1.0886 1.0886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90282574 -Hartree energ DENC = -2808.83256489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27684718 PAW double counting = 5679.48503545 -5618.01272070 entropy T*S EENTRO = 0.01691434 eigenvalues EBANDS = -564.90579574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43430743 eV energy without entropy = -90.45122177 energy(sigma->0) = -90.43994555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3053426E-02 (-0.1339438E-03) number of electron 50.0000135 magnetization augmentation part 2.0384101 magnetization Broyden mixing: rms(total) = 0.57734E-02 rms(broyden)= 0.57704E-02 rms(prec ) = 0.91515E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7186 4.4253 2.4885 2.3485 1.1349 1.1349 1.0523 0.9009 0.9913 0.9913 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90282574 -Hartree energ DENC = -2810.23385514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31025985 PAW double counting = 5689.36484787 -5627.89300915 entropy T*S EENTRO = 0.01684840 eigenvalues EBANDS = -563.54042963 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43736086 eV energy without entropy = -90.45420926 energy(sigma->0) = -90.44297699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2083601E-02 (-0.3928122E-04) number of electron 50.0000135 magnetization augmentation part 2.0372756 magnetization Broyden mixing: rms(total) = 0.45037E-02 rms(broyden)= 0.45024E-02 rms(prec ) = 0.66435E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7818 5.1992 2.6572 2.3596 1.4710 1.0710 1.0710 1.0737 1.0737 0.9207 0.9207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90282574 -Hartree energ DENC = -2810.76094602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32489725 PAW double counting = 5694.73260572 -5633.26422492 entropy T*S EENTRO = 0.01676689 eigenvalues EBANDS = -563.02652031 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43944446 eV energy without entropy = -90.45621135 energy(sigma->0) = -90.44503342 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1449573E-02 (-0.7724309E-04) number of electron 50.0000135 magnetization augmentation part 2.0391873 magnetization Broyden mixing: rms(total) = 0.34877E-02 rms(broyden)= 0.34836E-02 rms(prec ) = 0.48401E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8857 6.0485 3.0361 2.5932 1.8214 1.0226 1.0226 1.1393 1.1393 1.1012 0.9459 0.8725 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90282574 -Hartree energ DENC = -2810.68482768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30992560 PAW double counting = 5689.35449001 -5627.88171659 entropy T*S EENTRO = 0.01672438 eigenvalues EBANDS = -563.09346669 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44089403 eV energy without entropy = -90.45761841 energy(sigma->0) = -90.44646883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.7382947E-03 (-0.1433619E-04) number of electron 50.0000135 magnetization augmentation part 2.0391964 magnetization Broyden mixing: rms(total) = 0.22995E-02 rms(broyden)= 0.22991E-02 rms(prec ) = 0.29363E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8509 6.4600 3.0477 2.4990 2.0735 1.0199 1.0199 1.1342 1.1342 0.9869 0.9869 0.9843 0.8640 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90282574 -Hartree energ DENC = -2810.73742975 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30921056 PAW double counting = 5691.10118146 -5629.62849953 entropy T*S EENTRO = 0.01675701 eigenvalues EBANDS = -563.04082902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44163233 eV energy without entropy = -90.45838934 energy(sigma->0) = -90.44721800 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1973417E-03 (-0.7074944E-05) number of electron 50.0000135 magnetization augmentation part 2.0389742 magnetization Broyden mixing: rms(total) = 0.99715E-03 rms(broyden)= 0.99610E-03 rms(prec ) = 0.13768E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9195 6.8221 3.3272 2.4804 2.4804 1.5905 1.0416 1.0416 1.1602 1.1602 1.0424 1.0424 0.8820 0.8820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90282574 -Hartree energ DENC = -2810.70123486 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30699873 PAW double counting = 5691.07411995 -5629.60125301 entropy T*S EENTRO = 0.01675906 eigenvalues EBANDS = -563.07519648 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44182967 eV energy without entropy = -90.45858873 energy(sigma->0) = -90.44741602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 556 total energy-change (2. order) :-0.2086462E-03 (-0.3966701E-05) number of electron 50.0000135 magnetization augmentation part 2.0386095 magnetization Broyden mixing: rms(total) = 0.49246E-03 rms(broyden)= 0.49164E-03 rms(prec ) = 0.67873E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9318 7.2912 4.0450 2.6600 2.2619 1.7066 1.0140 1.0140 1.0990 1.0990 1.0869 1.0869 0.9675 0.8564 0.8564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90282574 -Hartree energ DENC = -2810.71232046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30795694 PAW double counting = 5692.63999276 -5631.16754479 entropy T*S EENTRO = 0.01675250 eigenvalues EBANDS = -563.06485220 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44203832 eV energy without entropy = -90.45879082 energy(sigma->0) = -90.44762248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2598878E-04 (-0.4219895E-06) number of electron 50.0000135 magnetization augmentation part 2.0385545 magnetization Broyden mixing: rms(total) = 0.59339E-03 rms(broyden)= 0.59327E-03 rms(prec ) = 0.74214E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9138 7.4573 4.0371 2.5719 2.0873 1.9165 1.0624 1.0624 1.2254 1.2254 1.1903 1.1903 1.0242 0.8995 0.8995 0.8569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90282574 -Hartree energ DENC = -2810.71762513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30838985 PAW double counting = 5692.88597701 -5631.41363118 entropy T*S EENTRO = 0.01675758 eigenvalues EBANDS = -563.05990937 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44206430 eV energy without entropy = -90.45882188 energy(sigma->0) = -90.44765016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.3906483E-04 (-0.7598405E-06) number of electron 50.0000135 magnetization augmentation part 2.0385968 magnetization Broyden mixing: rms(total) = 0.51657E-03 rms(broyden)= 0.51642E-03 rms(prec ) = 0.65640E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9622 7.6399 4.6117 2.7462 2.7462 2.0999 1.4329 1.0302 1.0302 1.1256 1.1256 1.1230 1.1230 0.9134 0.9134 0.8924 0.8420 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90282574 -Hartree energ DENC = -2810.71006416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30826509 PAW double counting = 5691.93860597 -5630.46634918 entropy T*S EENTRO = 0.01675900 eigenvalues EBANDS = -563.06729703 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44210337 eV energy without entropy = -90.45886237 energy(sigma->0) = -90.44768970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1492439E-04 (-0.3573434E-06) number of electron 50.0000135 magnetization augmentation part 2.0386209 magnetization Broyden mixing: rms(total) = 0.28618E-03 rms(broyden)= 0.28611E-03 rms(prec ) = 0.36155E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9233 7.7403 4.6236 2.7470 2.7470 2.0615 1.7490 1.0809 1.0809 1.0689 1.0689 1.1105 1.1105 0.9735 0.9735 0.8888 0.8888 0.7829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90282574 -Hartree energ DENC = -2810.70269097 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30793637 PAW double counting = 5691.64444241 -5630.17214969 entropy T*S EENTRO = 0.01675366 eigenvalues EBANDS = -563.07438700 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44211829 eV energy without entropy = -90.45887196 energy(sigma->0) = -90.44770285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1957867E-05 (-0.4050503E-06) number of electron 50.0000135 magnetization augmentation part 2.0386209 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90282574 -Hartree energ DENC = -2810.69768149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30756967 PAW double counting = 5691.59189554 -5630.11951642 entropy T*S EENTRO = 0.01675024 eigenvalues EBANDS = -563.07911472 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44212025 eV energy without entropy = -90.45887049 energy(sigma->0) = -90.44770367 -------------------------------------------------------------------------------------------------------- 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 -79.6757 2 -79.6932 3 -79.6436 4 -79.6330 5 -93.1178 6 -93.1069 7 -92.9947 8 -92.8602 9 -39.6363 10 -39.6274 11 -39.6271 12 -39.6269 13 -39.6385 14 -39.6363 15 -39.7629 16 -39.7716 17 -39.9091 18 -43.8971 E-fermi : -5.8179 XC(G=0): -2.6599 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1928 2.00000 2 -23.9977 2.00000 3 -23.6587 2.00000 4 -23.3287 2.00000 5 -14.0905 2.00000 6 -13.3440 2.00000 7 -12.6237 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0.192E+02 0.146E+02 0.283E+02 -.865E-03 0.986E-03 0.172E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.61235 2.60352 4.80592 -0.045837 -0.013109 0.029348 5.51894 4.79212 3.50707 0.031897 -0.007349 0.020833 3.22717 3.67049 6.87257 -0.047494 -0.008115 -0.028031 2.75300 6.27950 6.16686 0.041060 0.033568 0.062292 3.26993 2.47663 5.74143 0.044544 -0.001567 -0.025959 5.93889 3.39900 4.26774 0.009511 -0.011978 -0.011550 2.53854 5.10393 7.31303 0.010244 -0.013018 -0.019236 5.41099 6.43326 3.58589 0.008070 -0.011384 -0.009270 3.34167 1.16710 6.44680 -0.012911 0.052722 -0.001215 2.07108 2.56067 4.85537 0.038605 0.008120 0.045783 6.60635 2.51970 3.27221 -0.011696 0.024813 0.033517 6.82729 3.72280 5.42388 -0.025457 -0.010162 -0.022157 1.06478 4.93260 7.43492 0.059424 0.001548 -0.019037 3.18996 5.50121 8.59259 -0.023368 -0.024191 0.005749 4.10023 6.85116 3.02002 0.001506 0.034392 -0.005362 6.53055 7.04862 2.81317 -0.027429 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1.246 2.942 0.010 4.198 5 0.670 0.953 0.306 1.929 6 0.670 0.957 0.309 1.935 7 0.675 0.959 0.297 1.930 8 0.687 0.975 0.204 1.866 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.72 1.14 26.03 total amount of memory used by VASP MPI-rank0 218270. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1520. 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): 162.471 User time (sec): 161.607 System time (sec): 0.864 Elapsed time (sec): 162.677 Maximum memory used (kb): 889268. Average memory used (kb): N/A Minor page faults: 176098 Major page faults: 0 Voluntary context switches: 5528