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 21:12:28 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 0.470 0.227 0.483- 6 1.64 5 1.65 2 0.554 0.466 0.386- 6 1.69 8 1.69 3 0.332 0.366 0.667- 5 1.63 7 1.70 4 0.332 0.638 0.570- 18 1.16 7 1.77 5 0.331 0.232 0.573- 9 1.50 10 1.50 3 1.63 1 1.65 6 0.602 0.313 0.439- 11 1.50 12 1.50 1 1.64 2 1.69 7 0.280 0.525 0.695- 14 1.53 13 1.54 3 1.70 4 1.77 8 0.510 0.627 0.415- 17 1.49 16 1.51 2 1.69 9 0.331 0.113 0.663- 5 1.50 10 0.215 0.234 0.479- 5 1.50 11 0.667 0.238 0.327- 6 1.50 12 0.695 0.328 0.555- 6 1.50 13 0.128 0.511 0.707- 7 1.54 14 0.343 0.553 0.832- 7 1.53 15 0.355 0.786 0.398- 16 0.550 0.690 0.284- 8 1.51 17 0.589 0.679 0.531- 8 1.49 18 0.326 0.746 0.528- 4 1.16 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) 0.469558180 0.227245130 0.482787920 0.553806910 0.466095240 0.385800870 0.332425720 0.365568820 0.667012200 0.331844650 0.638337790 0.569559750 0.331429380 0.232386960 0.573312870 0.602224310 0.312977290 0.438901550 0.280267810 0.524841800 0.695125330 0.509806970 0.627097980 0.414902440 0.330626140 0.112816650 0.663181660 0.214724680 0.233709520 0.478711920 0.667003380 0.237767670 0.326867730 0.695351430 0.327969360 0.555386780 0.127661640 0.510939290 0.707347530 0.342915450 0.553076220 0.831730380 0.355349320 0.786346850 0.397536050 0.550249510 0.690053010 0.284083830 0.588678930 0.678801150 0.530671630 0.326161740 0.746487230 0.528137540 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) 0.46955818 0.22724513 0.48278792 0.55380691 0.46609524 0.38580087 0.33242572 0.36556882 0.66701220 0.33184465 0.63833779 0.56955975 0.33142938 0.23238696 0.57331287 0.60222431 0.31297729 0.43890155 0.28026781 0.52484180 0.69512533 0.50980697 0.62709798 0.41490244 0.33062614 0.11281665 0.66318166 0.21472468 0.23370952 0.47871192 0.66700338 0.23776767 0.32686773 0.69535143 0.32796936 0.55538678 0.12766164 0.51093929 0.70734753 0.34291545 0.55307622 0.83173038 0.35534932 0.78634685 0.39753605 0.55024951 0.69005301 0.28408383 0.58867893 0.67880115 0.53067163 0.32616174 0.74648723 0.52813754 position of ions in cartesian coordinates (Angst): 4.69558180 2.27245130 4.82787920 5.53806910 4.66095240 3.85800870 3.32425720 3.65568820 6.67012200 3.31844650 6.38337790 5.69559750 3.31429380 2.32386960 5.73312870 6.02224310 3.12977290 4.38901550 2.80267810 5.24841800 6.95125330 5.09806970 6.27097980 4.14902440 3.30626140 1.12816650 6.63181660 2.14724680 2.33709520 4.78711920 6.67003380 2.37767670 3.26867730 6.95351430 3.27969360 5.55386780 1.27661640 5.10939290 7.07347530 3.42915450 5.53076220 8.31730380 3.55349320 7.86346850 3.97536050 5.50249510 6.90053010 2.84083830 5.88678930 6.78801150 5.30671630 3.26161740 7.46487230 5.28137540 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 Maximum index for augmentation-charges 4066 (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) : 0.3568543E+03 (-0.1421130E+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 = 912.31299099 -Hartree energ DENC = -2727.22185385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.08862012 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00978862 eigenvalues EBANDS = -260.04049816 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 356.85428848 eV energy without entropy = 356.86407710 energy(sigma->0) = 356.85755135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 863 total energy-change (2. order) :-0.3522531E+03 (-0.3405251E+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 = 912.31299099 -Hartree energ DENC = -2727.22185385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.08862012 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00798595 eigenvalues EBANDS = -612.31134228 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.60121893 eV energy without entropy = 4.59323298 energy(sigma->0) = 4.59855694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.9602244E+02 (-0.9546274E+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 = 912.31299099 -Hartree energ DENC = -2727.22185385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.08862012 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01212294 eigenvalues EBANDS = -708.33791552 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42121732 eV energy without entropy = -91.43334027 energy(sigma->0) = -91.42525830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4762327E+01 (-0.4742470E+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 = 912.31299099 -Hartree energ DENC = -2727.22185385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.08862012 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160175 eigenvalues EBANDS = -713.09972137 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.18354436 eV energy without entropy = -96.19514612 energy(sigma->0) = -96.18741162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1080978E+00 (-0.1080292E+00) number of electron 49.9999990 magnetization augmentation part 2.6319502 magnetization Broyden mixing: rms(total) = 0.20879E+01 rms(broyden)= 0.20869E+01 rms(prec ) = 0.26022E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.31299099 -Hartree energ DENC = -2727.22185385 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.08862012 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160080 eigenvalues EBANDS = -713.20781825 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.29164220 eV energy without entropy = -96.30324300 energy(sigma->0) = -96.29550913 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8009309E+01 (-0.3075663E+01) number of electron 49.9999990 magnetization augmentation part 2.0197561 magnetization Broyden mixing: rms(total) = 0.10804E+01 rms(broyden)= 0.10799E+01 rms(prec ) = 0.12088E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0840 1.0840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.31299099 -Hartree energ DENC = -2823.60562840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 101.45989415 PAW double counting = 2908.12649080 -2846.32448330 entropy T*S EENTRO = 0.01164252 eigenvalues EBANDS = -613.89839123 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -88.28233328 eV energy without entropy = -88.29397579 energy(sigma->0) = -88.28621412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.6898162E+00 (-0.1570797E+00) number of electron 49.9999992 magnetization augmentation part 1.9655705 magnetization Broyden mixing: rms(total) = 0.46895E+00 rms(broyden)= 0.46890E+00 rms(prec ) = 0.57287E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2317 1.0522 1.4112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.31299099 -Hartree energ DENC = -2839.47248178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.90203784 PAW double counting = 4135.14635604 -4073.31235942 entropy T*S EENTRO = 0.01164327 eigenvalues EBANDS = -598.81585523 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.59251709 eV energy without entropy = -87.60416036 energy(sigma->0) = -87.59639818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3342331E+00 (-0.6538671E-01) number of electron 49.9999992 magnetization augmentation part 1.9844878 magnetization Broyden mixing: rms(total) = 0.16947E+00 rms(broyden)= 0.16945E+00 rms(prec ) = 0.22726E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4347 2.1373 1.0834 1.0834 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.31299099 -Hartree energ DENC = -2854.02720470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.10493859 PAW double counting = 4756.29605246 -4694.44376137 entropy T*S EENTRO = 0.01164333 eigenvalues EBANDS = -585.14809453 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.25828403 eV energy without entropy = -87.26992737 energy(sigma->0) = -87.26216514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.7471271E-01 (-0.1451896E-01) number of electron 49.9999991 magnetization augmentation part 1.9765285 magnetization Broyden mixing: rms(total) = 0.51541E-01 rms(broyden)= 0.51513E-01 rms(prec ) = 0.88829E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3980 2.2656 0.9960 0.9960 1.3344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.31299099 -Hartree energ DENC = -2869.39195446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.04936151 PAW double counting = 4971.66769682 -4909.87066521 entropy T*S EENTRO = 0.01165007 eigenvalues EBANDS = -570.59780224 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.18357132 eV energy without entropy = -87.19522139 energy(sigma->0) = -87.18745468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) : 0.7563965E-02 (-0.1976450E-02) number of electron 49.9999992 magnetization augmentation part 1.9754326 magnetization Broyden mixing: rms(total) = 0.27193E-01 rms(broyden)= 0.27186E-01 rms(prec ) = 0.57121E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4240 2.2677 1.8716 1.0362 1.0362 0.9083 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.31299099 -Hartree energ DENC = -2874.15104835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.25027600 PAW double counting = 4981.61749542 -4919.81999705 entropy T*S EENTRO = 0.01165313 eigenvalues EBANDS = -566.03252870 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.17600736 eV energy without entropy = -87.18766049 energy(sigma->0) = -87.17989173 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.8967103E-03 (-0.1161966E-02) number of electron 49.9999992 magnetization augmentation part 1.9764090 magnetization Broyden mixing: rms(total) = 0.16851E-01 rms(broyden)= 0.16843E-01 rms(prec ) = 0.38626E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4148 2.4556 2.0816 0.9979 0.9979 0.9781 0.9781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.31299099 -Hartree energ DENC = -2877.36509758 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.33629458 PAW double counting = 4959.13392144 -4897.32520259 entropy T*S EENTRO = 0.01165451 eigenvalues EBANDS = -562.91661662 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.17690407 eV energy without entropy = -87.18855858 energy(sigma->0) = -87.18078890 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.2331613E-02 (-0.2591453E-03) number of electron 49.9999992 magnetization augmentation part 1.9755320 magnetization Broyden mixing: rms(total) = 0.98345E-02 rms(broyden)= 0.98322E-02 rms(prec ) = 0.25663E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4989 2.5818 2.5818 1.0008 1.1482 1.1482 1.0156 1.0156 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.31299099 -Hartree energ DENC = -2879.64637537 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.39598166 PAW double counting = 4949.20722125 -4887.39005400 entropy T*S EENTRO = 0.01165446 eigenvalues EBANDS = -560.70580588 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.17923568 eV energy without entropy = -87.19089013 energy(sigma->0) = -87.18312050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.4297899E-02 (-0.2532482E-03) number of electron 49.9999991 magnetization augmentation part 1.9779438 magnetization Broyden mixing: rms(total) = 0.92439E-02 rms(broyden)= 0.92409E-02 rms(prec ) = 0.16244E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6008 3.3294 2.6255 1.8776 0.9169 1.0409 1.0409 0.9878 0.9878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.31299099 -Hartree energ DENC = -2881.61169452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.41452864 PAW double counting = 4932.31109944 -4870.47845935 entropy T*S EENTRO = 0.01165407 eigenvalues EBANDS = -558.77880404 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.18353358 eV energy without entropy = -87.19518765 energy(sigma->0) = -87.18741827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2945026E-02 (-0.1086488E-03) number of electron 49.9999991 magnetization augmentation part 1.9755904 magnetization Broyden mixing: rms(total) = 0.39919E-02 rms(broyden)= 0.39894E-02 rms(prec ) = 0.79233E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7408 4.5586 2.6108 2.1226 1.3577 1.0285 1.0285 0.9187 1.0209 1.0209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.31299099 -Hartree energ DENC = -2883.07711237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.44868856 PAW double counting = 4938.72860853 -4876.89839421 entropy T*S EENTRO = 0.01165482 eigenvalues EBANDS = -557.34806612 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.18647860 eV energy without entropy = -87.19813342 energy(sigma->0) = -87.19036354 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.2404100E-02 (-0.7492847E-04) number of electron 49.9999992 magnetization augmentation part 1.9753903 magnetization Broyden mixing: rms(total) = 0.47405E-02 rms(broyden)= 0.47385E-02 rms(prec ) = 0.66591E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7651 5.2523 2.7120 2.3427 1.4674 0.9876 0.9876 0.9599 0.9599 0.9908 0.9908 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.31299099 -Hartree energ DENC = -2883.53669896 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.44839126 PAW double counting = 4939.16875373 -4877.33905932 entropy T*S EENTRO = 0.01165513 eigenvalues EBANDS = -556.89006673 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.18888270 eV energy without entropy = -87.20053783 energy(sigma->0) = -87.19276775 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.1083360E-02 (-0.2496990E-04) number of electron 49.9999992 magnetization augmentation part 1.9760123 magnetization Broyden mixing: rms(total) = 0.30672E-02 rms(broyden)= 0.30660E-02 rms(prec ) = 0.42947E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7224 5.5745 2.5492 2.5492 1.4440 1.0660 1.0660 0.9789 0.9789 1.0245 1.0245 0.6904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.31299099 -Hartree energ DENC = -2883.58124776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.44451348 PAW double counting = 4938.70548743 -4876.87539523 entropy T*S EENTRO = 0.01165495 eigenvalues EBANDS = -556.84312113 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.18996606 eV energy without entropy = -87.20162102 energy(sigma->0) = -87.19385105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.5405105E-03 (-0.2437889E-04) number of electron 49.9999992 magnetization augmentation part 1.9761712 magnetization Broyden mixing: rms(total) = 0.26288E-02 rms(broyden)= 0.26272E-02 rms(prec ) = 0.36346E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7634 6.2904 2.7772 2.4796 1.7889 1.0420 0.9266 1.0298 1.0298 1.0245 1.0245 0.8735 0.8735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.31299099 -Hartree energ DENC = -2883.57050299 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.44202891 PAW double counting = 4938.43925528 -4876.60878640 entropy T*S EENTRO = 0.01165475 eigenvalues EBANDS = -556.85229832 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.19050657 eV energy without entropy = -87.20216132 energy(sigma->0) = -87.19439149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) :-0.3867108E-03 (-0.7184359E-05) number of electron 49.9999992 magnetization augmentation part 1.9763671 magnetization Broyden mixing: rms(total) = 0.15545E-02 rms(broyden)= 0.15538E-02 rms(prec ) = 0.21624E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8379 7.0115 3.1684 2.5715 2.1011 1.3690 0.9629 0.9629 0.9936 0.9936 1.0108 1.0108 0.8683 0.8683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.31299099 -Hartree energ DENC = -2883.52102306 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.43734458 PAW double counting = 4937.05842681 -4875.22729947 entropy T*S EENTRO = 0.01165473 eigenvalues EBANDS = -556.89813906 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.19089328 eV energy without entropy = -87.20254801 energy(sigma->0) = -87.19477819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3142987E-03 (-0.6726511E-05) number of electron 49.9999992 magnetization augmentation part 1.9762408 magnetization Broyden mixing: rms(total) = 0.78877E-03 rms(broyden)= 0.78762E-03 rms(prec ) = 0.10553E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8194 7.1075 3.4243 2.5118 2.3381 1.5856 0.9224 0.9224 1.0203 1.0203 0.9942 0.9942 0.9303 0.9303 0.7703 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.31299099 -Hartree energ DENC = -2883.53031073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.43715013 PAW double counting = 4937.76015131 -4875.92903856 entropy T*S EENTRO = 0.01165480 eigenvalues EBANDS = -556.88895673 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.19120758 eV energy without entropy = -87.20286238 energy(sigma->0) = -87.19509252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 485 total energy-change (2. order) :-0.1039044E-03 (-0.1008593E-05) number of electron 49.9999992 magnetization augmentation part 1.9761536 magnetization Broyden mixing: rms(total) = 0.38575E-03 rms(broyden)= 0.38555E-03 rms(prec ) = 0.55232E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8815 7.4692 3.9787 2.5790 2.4812 1.7669 0.9560 0.9560 1.0142 1.0142 1.1969 1.0300 1.0300 1.0001 0.9045 0.8451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.31299099 -Hartree energ DENC = -2883.53705002 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.43770241 PAW double counting = 4938.38443919 -4876.55357351 entropy T*S EENTRO = 0.01165483 eigenvalues EBANDS = -556.88262658 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.19131149 eV energy without entropy = -87.20296632 energy(sigma->0) = -87.19519643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) :-0.6259273E-04 (-0.1011323E-05) number of electron 49.9999992 magnetization augmentation part 1.9760425 magnetization Broyden mixing: rms(total) = 0.23921E-03 rms(broyden)= 0.23887E-03 rms(prec ) = 0.32231E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9139 7.6946 4.5376 2.7638 2.4464 1.7643 1.7643 0.9570 0.9570 1.0241 1.0241 1.0289 1.0289 0.9793 0.9793 0.8830 0.7902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.31299099 -Hartree energ DENC = -2883.53929847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.43811842 PAW double counting = 4938.61769258 -4876.78703183 entropy T*S EENTRO = 0.01165483 eigenvalues EBANDS = -556.88065180 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.19137408 eV energy without entropy = -87.20302891 energy(sigma->0) = -87.19525903 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 469 total energy-change (2. order) :-0.1828676E-04 (-0.3555432E-06) number of electron 49.9999992 magnetization augmentation part 1.9760699 magnetization Broyden mixing: rms(total) = 0.18747E-03 rms(broyden)= 0.18739E-03 rms(prec ) = 0.23731E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8712 7.7206 4.6676 2.6422 2.6422 1.8439 1.8439 0.9593 0.9593 1.0119 1.0119 1.0736 1.0736 0.9931 0.9931 0.8940 0.8300 0.6497 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.31299099 -Hartree energ DENC = -2883.53124516 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.43775748 PAW double counting = 4938.36845796 -4876.53768880 entropy T*S EENTRO = 0.01165481 eigenvalues EBANDS = -556.88847085 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.19139237 eV energy without entropy = -87.20304718 energy(sigma->0) = -87.19527730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 444 total energy-change (2. order) :-0.4862511E-05 (-0.1073203E-06) number of electron 49.9999992 magnetization augmentation part 1.9760699 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 912.31299099 -Hartree energ DENC = -2883.52689837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.43752086 PAW double counting = 4938.15996761 -4876.32914264 entropy T*S EENTRO = 0.01165481 eigenvalues EBANDS = -556.89264168 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.19139723 eV energy without entropy = -87.20305204 energy(sigma->0) = -87.19528217 -------------------------------------------------------------------------------------------------------- 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 -79.6512 2 -79.8558 3 -79.7816 4 -79.7780 5 -93.1406 6 -93.3410 7 -93.6422 8 -93.8945 9 -39.6377 10 -39.6088 11 -39.8212 12 -39.7650 13 -39.7551 14 -39.7044 15 -38.1686 16 -39.7468 17 -39.9464 18 -41.7912 E-fermi : -4.6471 XC(G=0): -2.6760 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1055 2.00000 2 -23.6726 2.00000 3 -23.3557 2.00000 4 -23.0029 2.00000 5 -14.0862 2.00000 6 -13.3045 2.00000 7 -12.6776 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-.285E+02 0.218E+02 0.150E+02 0.451E-03 0.114E-02 0.218E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69558 2.27245 4.82788 -0.066326 -0.036315 0.084817 5.53807 4.66095 3.85801 -0.676413 0.436097 0.617944 3.32426 3.65569 6.67012 -0.247561 1.814923 0.110535 3.31845 6.38338 5.69560 -0.004226 -0.791478 0.527383 3.31429 2.32387 5.73313 0.108019 -0.447932 -0.439598 6.02224 3.12977 4.38902 -0.431386 0.594674 -0.093292 2.80268 5.24842 6.95125 0.192656 -0.188572 -0.246622 5.09807 6.27098 4.14902 0.119878 0.804691 -0.109606 3.30626 1.12817 6.63182 -0.023302 0.140119 -0.112834 2.14725 2.33710 4.78712 0.138631 -0.002800 0.165121 6.67003 2.37768 3.26868 -0.102386 0.297142 0.075498 6.95351 3.27969 5.55387 -0.101094 0.071240 -0.134236 1.27662 5.10939 7.07348 0.701970 0.406972 -0.244819 3.42915 5.53076 8.31730 -0.233851 0.180902 -0.701825 3.55349 7.86347 3.97536 0.692258 -0.878885 0.778483 5.50250 6.90053 2.84084 -0.145231 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1.259 2.838 0.004 4.101 5 0.672 0.953 0.306 1.931 6 0.670 0.930 0.284 1.884 7 0.667 0.864 0.227 1.759 8 0.681 0.813 0.175 1.669 9 0.151 0.001 0.000 0.152 10 0.150 0.001 0.000 0.151 11 0.150 0.001 0.000 0.151 12 0.151 0.001 0.000 0.151 13 0.145 0.001 0.000 0.146 14 0.146 0.001 0.000 0.147 15 0.122 0.000 0.000 0.123 16 0.147 0.001 0.000 0.147 17 0.149 0.001 0.000 0.150 18 0.104 0.003 0.000 0.108 -------------------------------------------------- tot 9.08 15.26 1.01 25.35 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.380 User time (sec): 160.448 System time (sec): 0.932 Elapsed time (sec): 161.587 Maximum memory used (kb): 888652. Average memory used (kb): N/A Minor page faults: 168300 Major page faults: 0 Voluntary context switches: 4150