vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 20:38:09 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 0.469 0.237 0.478- 6 1.63 5 1.64 2 0.564 0.468 0.374- 6 1.66 8 1.67 3 0.332 0.369 0.660- 5 1.58 7 1.68 4 0.302 0.644 0.604- 18 0.98 7 1.77 5 0.330 0.243 0.565- 9 1.48 10 1.48 3 1.58 1 1.64 6 0.603 0.319 0.436- 11 1.48 12 1.48 1 1.63 2 1.66 7 0.271 0.514 0.719- 14 1.44 13 1.46 3 1.68 4 1.77 8 0.519 0.627 0.390- 16 1.44 17 1.46 2 1.67 9 0.324 0.122 0.651- 5 1.48 10 0.215 0.249 0.471- 5 1.48 11 0.671 0.243 0.329- 6 1.48 12 0.690 0.339 0.555- 6 1.48 13 0.126 0.498 0.726- 7 1.46 14 0.343 0.541 0.841- 7 1.44 15 0.371 0.741 0.353- 16 0.583 0.698 0.282- 8 1.44 17 0.572 0.683 0.514- 8 1.46 18 0.326 0.738 0.584- 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) 0.468768340 0.237083830 0.478126960 0.563626330 0.467665940 0.373760970 0.331600440 0.368979400 0.660278890 0.301928420 0.644438750 0.603611620 0.329534190 0.242503150 0.565070570 0.603101970 0.318823350 0.436031710 0.270891020 0.514115560 0.719288770 0.519239550 0.627431320 0.389842860 0.323662730 0.121673260 0.650677070 0.215019120 0.249365750 0.471016880 0.670948110 0.242718930 0.328932830 0.689905670 0.338519110 0.554701320 0.126226320 0.498308830 0.725924350 0.342689800 0.541339330 0.841145330 0.370703710 0.740539990 0.352769430 0.583415770 0.697866160 0.281630640 0.572442810 0.683352860 0.514084800 0.326381840 0.737792460 0.584163000 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) 0.46876834 0.23708383 0.47812696 0.56362633 0.46766594 0.37376097 0.33160044 0.36897940 0.66027889 0.30192842 0.64443875 0.60361162 0.32953419 0.24250315 0.56507057 0.60310197 0.31882335 0.43603171 0.27089102 0.51411556 0.71928877 0.51923955 0.62743132 0.38984286 0.32366273 0.12167326 0.65067707 0.21501912 0.24936575 0.47101688 0.67094811 0.24271893 0.32893283 0.68990567 0.33851911 0.55470132 0.12622632 0.49830883 0.72592435 0.34268980 0.54133933 0.84114533 0.37070371 0.74053999 0.35276943 0.58341577 0.69786616 0.28163064 0.57244281 0.68335286 0.51408480 0.32638184 0.73779246 0.58416300 position of ions in cartesian coordinates (Angst): 4.68768340 2.37083830 4.78126960 5.63626330 4.67665940 3.73760970 3.31600440 3.68979400 6.60278890 3.01928420 6.44438750 6.03611620 3.29534190 2.42503150 5.65070570 6.03101970 3.18823350 4.36031710 2.70891020 5.14115560 7.19288770 5.19239550 6.27431320 3.89842860 3.23662730 1.21673260 6.50677070 2.15019120 2.49365750 4.71016880 6.70948110 2.42718930 3.28932830 6.89905670 3.38519110 5.54701320 1.26226320 4.98308830 7.25924350 3.42689800 5.41339330 8.41145330 3.70703710 7.40539990 3.52769430 5.83415770 6.97866160 2.81630640 5.72442810 6.83352860 5.14084800 3.26381840 7.37792460 5.84163000 -------------------------------------------------------------------------------------------------------- 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 218260. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1510. 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 1334 Maximum index for augmentation-charges 4060 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3650363E+03 (-0.1426312E+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 = 878.05950141 -Hartree energ DENC = -2678.25125319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.52958182 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00681997 eigenvalues EBANDS = -267.01948074 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.03634731 eV energy without entropy = 365.04316728 energy(sigma->0) = 365.03862064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 842 total energy-change (2. order) :-0.3601586E+03 (-0.3476290E+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 = 878.05950141 -Hartree energ DENC = -2678.25125319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.52958182 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00370913 eigenvalues EBANDS = -627.18864189 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.87771527 eV energy without entropy = 4.87400613 energy(sigma->0) = 4.87647889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9866218E+02 (-0.9826076E+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 = 878.05950141 -Hartree energ DENC = -2678.25125319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.52958182 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01309843 eigenvalues EBANDS = -725.86021329 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -93.78446684 eV energy without entropy = -93.79756527 energy(sigma->0) = -93.78883299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4403953E+01 (-0.4390662E+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 = 878.05950141 -Hartree energ DENC = -2678.25125319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.52958182 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159589 eigenvalues EBANDS = -730.26266374 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.18841982 eV energy without entropy = -98.20001571 energy(sigma->0) = -98.19228512 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9330444E-01 (-0.9326337E-01) number of electron 50.0000068 magnetization augmentation part 2.6893113 magnetization Broyden mixing: rms(total) = 0.22051E+01 rms(broyden)= 0.22039E+01 rms(prec ) = 0.27250E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.05950141 -Hartree energ DENC = -2678.25125319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.52958182 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01159587 eigenvalues EBANDS = -730.35596815 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.28172426 eV energy without entropy = -98.29332013 energy(sigma->0) = -98.28558955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8728024E+01 (-0.3164114E+01) number of electron 50.0000059 magnetization augmentation part 2.1051074 magnetization Broyden mixing: rms(total) = 0.11401E+01 rms(broyden)= 0.11397E+01 rms(prec ) = 0.12750E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1410 1.1410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.05950141 -Hartree energ DENC = -2780.37320090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.22985912 PAW double counting = 3048.32995088 -2986.73296703 entropy T*S EENTRO = 0.01165642 eigenvalues EBANDS = -624.71365122 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.55370013 eV energy without entropy = -89.56535654 energy(sigma->0) = -89.55758560 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8116518E+00 (-0.1710851E+00) number of electron 50.0000058 magnetization augmentation part 2.0298750 magnetization Broyden mixing: rms(total) = 0.48265E+00 rms(broyden)= 0.48259E+00 rms(prec ) = 0.59017E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2662 1.1015 1.4309 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.05950141 -Hartree energ DENC = -2803.05304948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.09861824 PAW double counting = 4530.04897096 -4468.54209852 entropy T*S EENTRO = 0.01159810 eigenvalues EBANDS = -603.00074025 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.74204834 eV energy without entropy = -88.75364645 energy(sigma->0) = -88.74591438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3823814E+00 (-0.6420727E-01) number of electron 50.0000058 magnetization augmentation part 2.0499105 magnetization Broyden mixing: rms(total) = 0.16475E+00 rms(broyden)= 0.16474E+00 rms(prec ) = 0.22470E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4552 2.1601 1.1027 1.1027 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.05950141 -Hartree energ DENC = -2818.48413675 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.36862500 PAW double counting = 5245.49524542 -5184.01242079 entropy T*S EENTRO = 0.01159627 eigenvalues EBANDS = -588.43322867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.35966692 eV energy without entropy = -88.37126319 energy(sigma->0) = -88.36353234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7907788E-01 (-0.1291912E-01) number of electron 50.0000058 magnetization augmentation part 2.0503248 magnetization Broyden mixing: rms(total) = 0.45732E-01 rms(broyden)= 0.45710E-01 rms(prec ) = 0.87594E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4901 2.3540 1.0813 1.0813 1.4441 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.05950141 -Hartree energ DENC = -2833.77909169 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.32628078 PAW double counting = 5495.44851103 -5434.03098539 entropy T*S EENTRO = 0.01159703 eigenvalues EBANDS = -573.95155340 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.28058904 eV energy without entropy = -88.29218607 energy(sigma->0) = -88.28445472 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7165893E-02 (-0.3555126E-02) number of electron 50.0000058 magnetization augmentation part 2.0426933 magnetization Broyden mixing: rms(total) = 0.30441E-01 rms(broyden)= 0.30430E-01 rms(prec ) = 0.56182E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 2.1312 2.1312 0.8994 1.0898 1.0898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.05950141 -Hartree energ DENC = -2841.12041152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.64381428 PAW double counting = 5527.91701620 -5466.51178812 entropy T*S EENTRO = 0.01159682 eigenvalues EBANDS = -566.90830340 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.27342315 eV energy without entropy = -88.28501996 energy(sigma->0) = -88.27728875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2907007E-02 (-0.7661959E-03) number of electron 50.0000058 magnetization augmentation part 2.0454228 magnetization Broyden mixing: rms(total) = 0.12150E-01 rms(broyden)= 0.12143E-01 rms(prec ) = 0.34575E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4841 2.5175 2.2222 0.9750 0.9750 1.1073 1.1073 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.05950141 -Hartree energ DENC = -2842.71851411 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.63374845 PAW double counting = 5487.50063688 -5426.07239203 entropy T*S EENTRO = 0.01159657 eigenvalues EBANDS = -565.32605851 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.27633015 eV energy without entropy = -88.28792672 energy(sigma->0) = -88.28019568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2588560E-02 (-0.3030812E-03) number of electron 50.0000058 magnetization augmentation part 2.0460545 magnetization Broyden mixing: rms(total) = 0.10491E-01 rms(broyden)= 0.10489E-01 rms(prec ) = 0.24144E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5651 2.7192 2.7192 1.1895 1.1895 0.9706 1.0838 1.0838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.05950141 -Hartree energ DENC = -2845.19710581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.70489765 PAW double counting = 5481.53285364 -5420.09572970 entropy T*S EENTRO = 0.01159651 eigenvalues EBANDS = -562.93008360 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.27891871 eV energy without entropy = -88.29051523 energy(sigma->0) = -88.28278422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 756 total energy-change (2. order) :-0.4338296E-02 (-0.2126480E-03) number of electron 50.0000058 magnetization augmentation part 2.0465164 magnetization Broyden mixing: rms(total) = 0.75420E-02 rms(broyden)= 0.75398E-02 rms(prec ) = 0.13769E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6654 3.5247 2.3465 2.2481 0.9300 1.0865 1.0865 1.0507 1.0507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.05950141 -Hartree energ DENC = -2847.10740270 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.72026698 PAW double counting = 5464.70867927 -5403.26020519 entropy T*S EENTRO = 0.01159637 eigenvalues EBANDS = -561.05084434 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.28325701 eV energy without entropy = -88.29485338 energy(sigma->0) = -88.28712247 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.3062637E-02 (-0.9352835E-04) number of electron 50.0000058 magnetization augmentation part 2.0450471 magnetization Broyden mixing: rms(total) = 0.42314E-02 rms(broyden)= 0.42299E-02 rms(prec ) = 0.76166E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7008 4.0422 2.6630 2.1533 1.1022 1.1022 0.9553 1.0732 1.1081 1.1081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.05950141 -Hartree energ DENC = -2848.33851233 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.75864760 PAW double counting = 5479.54803533 -5418.10124941 entropy T*S EENTRO = 0.01159636 eigenvalues EBANDS = -559.85948980 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.28631965 eV energy without entropy = -88.29791600 energy(sigma->0) = -88.29018510 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 714 total energy-change (2. order) :-0.2192005E-02 (-0.5100038E-04) number of electron 50.0000058 magnetization augmentation part 2.0453719 magnetization Broyden mixing: rms(total) = 0.31545E-02 rms(broyden)= 0.31521E-02 rms(prec ) = 0.51015E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7595 5.0756 2.6121 2.1431 1.0856 1.0856 1.4196 1.1261 1.1261 0.9183 1.0028 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.05950141 -Hartree energ DENC = -2848.50687608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.74728732 PAW double counting = 5473.17788820 -5411.73004909 entropy T*S EENTRO = 0.01159634 eigenvalues EBANDS = -559.68301093 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.28851165 eV energy without entropy = -88.30010799 energy(sigma->0) = -88.29237710 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 952 total energy-change (2. order) :-0.8400762E-03 (-0.1232442E-04) number of electron 50.0000058 magnetization augmentation part 2.0451837 magnetization Broyden mixing: rms(total) = 0.16453E-02 rms(broyden)= 0.16446E-02 rms(prec ) = 0.30282E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8011 5.6218 2.7900 2.4188 1.4613 1.1450 1.1450 1.1096 1.1096 1.0593 1.0593 0.8927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.05950141 -Hartree energ DENC = -2848.61858090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.74691208 PAW double counting = 5473.82772184 -5412.38017974 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -559.57147394 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.28935173 eV energy without entropy = -88.30094805 energy(sigma->0) = -88.29321717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.7982903E-03 (-0.1116910E-04) number of electron 50.0000058 magnetization augmentation part 2.0451666 magnetization Broyden mixing: rms(total) = 0.12210E-02 rms(broyden)= 0.12200E-02 rms(prec ) = 0.19216E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9059 6.7391 3.0904 2.4918 2.1855 1.0686 1.0686 1.1294 1.1294 1.0459 1.0459 1.0031 0.8733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.05950141 -Hartree energ DENC = -2848.66018345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.74533296 PAW double counting = 5474.52475523 -5413.07716355 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -559.52914014 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.29015002 eV energy without entropy = -88.30174635 energy(sigma->0) = -88.29401546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) :-0.4147118E-03 (-0.5242863E-05) number of electron 50.0000058 magnetization augmentation part 2.0454896 magnetization Broyden mixing: rms(total) = 0.96721E-03 rms(broyden)= 0.96671E-03 rms(prec ) = 0.13389E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9017 7.0183 3.4628 2.5201 2.1705 1.4207 1.0842 1.0842 0.9199 0.9199 1.0270 1.0270 1.0341 1.0341 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.05950141 -Hartree energ DENC = -2848.59181580 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.74000278 PAW double counting = 5472.86041332 -5411.41209452 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -559.59331944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.29056473 eV energy without entropy = -88.30216106 energy(sigma->0) = -88.29443017 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1375862E-03 (-0.1644438E-05) number of electron 50.0000058 magnetization augmentation part 2.0454573 magnetization Broyden mixing: rms(total) = 0.42950E-03 rms(broyden)= 0.42921E-03 rms(prec ) = 0.63960E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9568 7.3161 3.8684 2.4987 2.4987 1.8721 1.0708 1.0708 1.1092 1.1092 1.0469 1.0469 1.0465 0.9206 0.9206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.05950141 -Hartree energ DENC = -2848.60497021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.74094353 PAW double counting = 5473.81213060 -5412.36415453 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -559.58090063 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.29070232 eV energy without entropy = -88.30229865 energy(sigma->0) = -88.29456776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 532 total energy-change (2. order) :-0.1058645E-03 (-0.2787439E-05) number of electron 50.0000058 magnetization augmentation part 2.0452709 magnetization Broyden mixing: rms(total) = 0.76541E-03 rms(broyden)= 0.76500E-03 rms(prec ) = 0.97389E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9445 7.3959 4.2717 2.7439 2.4678 1.8804 1.0338 1.0338 1.0774 1.0774 1.1472 1.1472 1.0363 1.0363 0.9448 0.8730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.05950141 -Hartree energ DENC = -2848.60915584 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.74159927 PAW double counting = 5474.33926819 -5412.89168558 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -559.57708316 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.29080818 eV energy without entropy = -88.30240451 energy(sigma->0) = -88.29467362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1312660E-04 (-0.3652832E-06) number of electron 50.0000058 magnetization augmentation part 2.0453035 magnetization Broyden mixing: rms(total) = 0.31082E-03 rms(broyden)= 0.31071E-03 rms(prec ) = 0.40226E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9251 7.6342 4.4228 2.7630 2.4441 2.0289 1.1252 1.1252 1.0743 1.0743 1.1203 1.1203 1.0504 0.9363 0.9363 0.9732 0.9732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.05950141 -Hartree energ DENC = -2848.60074943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.74112699 PAW double counting = 5473.97533705 -5412.52755480 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -559.58523006 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.29082131 eV energy without entropy = -88.30241764 energy(sigma->0) = -88.29468675 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 409 total energy-change (2. order) :-0.1184857E-04 (-0.6100398E-06) number of electron 50.0000058 magnetization augmentation part 2.0453323 magnetization Broyden mixing: rms(total) = 0.20098E-03 rms(broyden)= 0.20054E-03 rms(prec ) = 0.26272E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9014 7.7755 4.5909 2.7665 2.4340 2.0309 1.5873 1.0449 1.0449 1.0684 1.0684 1.0445 1.0445 1.0489 1.0489 0.8554 0.9351 0.9351 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.05950141 -Hartree energ DENC = -2848.59923060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.74112672 PAW double counting = 5473.88204279 -5412.43425122 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -559.58676977 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.29083316 eV energy without entropy = -88.30242949 energy(sigma->0) = -88.29469860 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.6000193E-05 (-0.8906767E-07) number of electron 50.0000058 magnetization augmentation part 2.0453323 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 878.05950141 -Hartree energ DENC = -2848.59919232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.74112209 PAW double counting = 5473.83727308 -5412.38950233 entropy T*S EENTRO = 0.01159633 eigenvalues EBANDS = -559.58678861 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.29083916 eV energy without entropy = -88.30243549 energy(sigma->0) = -88.29470460 -------------------------------------------------------------------------------------------------------- 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 -79.6949 2 -79.8084 3 -79.9543 4 -79.2116 5 -93.0505 6 -93.1669 7 -93.5925 8 -93.0059 9 -39.6469 10 -39.6496 11 -39.7519 12 -39.7218 13 -40.1872 14 -40.2842 15 -38.6865 16 -39.3058 17 -39.8032 18 -43.6059 E-fermi : -5.0996 XC(G=0): -2.6670 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3207 2.00000 2 -23.8637 2.00000 3 -23.4390 2.00000 4 -23.0745 2.00000 5 -14.2694 2.00000 6 -13.5659 2.00000 7 -12.6185 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-.194E+02 0.264E+02 0.157E+02 0.641E-03 0.134E-03 -.890E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68768 2.37084 4.78127 -0.185034 -0.271133 0.004957 5.63626 4.67666 3.73761 -0.837896 0.384445 0.187138 3.31600 3.68979 6.60279 -0.353239 2.724058 1.492097 3.01928 6.44439 6.03612 -0.485149 -1.994545 1.099035 3.29534 2.42503 5.65071 0.075727 -1.393862 -1.021127 6.03102 3.18823 4.36032 -0.111304 0.518678 -0.189206 2.70891 5.14116 7.19289 1.059214 1.498280 -2.823843 5.19240 6.27431 3.89843 -1.096320 1.709897 -0.757718 3.23663 1.21673 6.50677 -0.006589 -0.161236 -0.010775 2.15019 2.49366 4.71017 -0.085070 -0.030401 -0.096063 6.70948 2.42719 3.28933 0.048917 -0.015852 -0.074967 6.89906 3.38519 5.54701 0.074616 0.032213 0.084927 1.26226 4.98309 7.25924 -0.475206 0.028526 0.153658 3.42690 5.41339 8.41145 0.268481 0.131865 0.764317 3.70704 7.40540 3.52769 1.396714 -2.213050 0.708273 5.83416 6.97866 2.81631 0.841584 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2.933 0.006 4.163 5 0.676 0.990 0.338 2.004 6 0.673 0.956 0.306 1.935 7 0.670 0.899 0.252 1.821 8 0.678 0.913 0.187 1.777 9 0.154 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.155 0.001 0.000 0.155 14 0.157 0.001 0.000 0.157 15 0.120 0.000 0.000 0.120 16 0.158 0.001 0.000 0.159 17 0.153 0.001 0.000 0.154 18 0.143 0.005 0.000 0.149 -------------------------------------------------- tot 9.12 15.63 1.10 25.85 total amount of memory used by VASP MPI-rank0 218260. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1510. 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): 164.860 User time (sec): 164.000 System time (sec): 0.860 Elapsed time (sec): 165.421 Maximum memory used (kb): 895168. Average memory used (kb): N/A Minor page faults: 164110 Major page faults: 0 Voluntary context switches: 5397