vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 01:28:09 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 0.467 0.243 0.473- 5 1.64 6 1.64 2 0.553 0.476 0.365- 6 1.64 8 1.65 3 0.331 0.380 0.661- 5 1.64 7 1.65 4 0.268 0.644 0.622- 18 0.98 7 1.65 5 0.328 0.250 0.561- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.262 0.515 0.725- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.532 0.639 0.372- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.320 0.126 0.643- 5 1.49 10 0.213 0.259 0.466- 5 1.49 11 0.671 0.255 0.326- 6 1.48 12 0.684 0.357 0.550- 6 1.49 13 0.118 0.490 0.748- 7 1.49 14 0.338 0.545 0.850- 7 1.49 15 0.390 0.673 0.341- 8 1.49 16 0.622 0.704 0.273- 8 1.49 17 0.564 0.689 0.509- 8 1.50 18 0.351 0.695 0.617- 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) 0.467155210 0.243309550 0.473452260 0.552836840 0.475684770 0.364741490 0.331175620 0.379936500 0.660635000 0.267534380 0.643722420 0.621839680 0.328051230 0.249622480 0.560584430 0.598383550 0.332307670 0.430148420 0.262461830 0.515070860 0.724817900 0.531633720 0.638793270 0.371563560 0.320386050 0.125975760 0.642936390 0.213352070 0.259302110 0.465970190 0.670646650 0.254983730 0.326152860 0.683690560 0.357036240 0.550160540 0.117739000 0.490441600 0.747931690 0.337622020 0.544865530 0.850040880 0.390156730 0.672650000 0.340740690 0.622224850 0.704457850 0.272925180 0.563976080 0.689125250 0.509388540 0.351059740 0.695232380 0.617028270 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) 0.46715521 0.24330955 0.47345226 0.55283684 0.47568477 0.36474149 0.33117562 0.37993650 0.66063500 0.26753438 0.64372242 0.62183968 0.32805123 0.24962248 0.56058443 0.59838355 0.33230767 0.43014842 0.26246183 0.51507086 0.72481790 0.53163372 0.63879327 0.37156356 0.32038605 0.12597576 0.64293639 0.21335207 0.25930211 0.46597019 0.67064665 0.25498373 0.32615286 0.68369056 0.35703624 0.55016054 0.11773900 0.49044160 0.74793169 0.33762202 0.54486553 0.85004088 0.39015673 0.67265000 0.34074069 0.62222485 0.70445785 0.27292518 0.56397608 0.68912525 0.50938854 0.35105974 0.69523238 0.61702827 position of ions in cartesian coordinates (Angst): 4.67155210 2.43309550 4.73452260 5.52836840 4.75684770 3.64741490 3.31175620 3.79936500 6.60635000 2.67534380 6.43722420 6.21839680 3.28051230 2.49622480 5.60584430 5.98383550 3.32307670 4.30148420 2.62461830 5.15070860 7.24817900 5.31633720 6.38793270 3.71563560 3.20386050 1.25975760 6.42936390 2.13352070 2.59302110 4.65970190 6.70646650 2.54983730 3.26152860 6.83690560 3.57036240 5.50160540 1.17739000 4.90441600 7.47931690 3.37622020 5.44865530 8.50040880 3.90156730 6.72650000 3.40740690 6.22224850 7.04457850 2.72925180 5.63976080 6.89125250 5.09388540 3.51059740 6.95232380 6.17028270 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1341 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 : 624 total energy-change (2. order) : 0.3660106E+03 (-0.1429428E+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 = 865.44335781 -Hartree energ DENC = -2660.67401111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84094623 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00560853 eigenvalues EBANDS = -271.31888491 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.01061747 eV energy without entropy = 366.01622600 energy(sigma->0) = 366.01248698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3626474E+03 (-0.3493361E+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 = 865.44335781 -Hartree energ DENC = -2660.67401111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84094623 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00278050 eigenvalues EBANDS = -633.97467278 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.36321863 eV energy without entropy = 3.36043813 energy(sigma->0) = 3.36229180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9900891E+02 (-0.9866383E+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 = 865.44335781 -Hartree energ DENC = -2660.67401111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84094623 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02052530 eigenvalues EBANDS = -733.00132778 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.64569157 eV energy without entropy = -95.66621686 energy(sigma->0) = -95.65253333 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.4517540E+01 (-0.4507852E+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 = 865.44335781 -Hartree energ DENC = -2660.67401111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84094623 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02692029 eigenvalues EBANDS = -737.52526247 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.16323127 eV energy without entropy = -100.19015156 energy(sigma->0) = -100.17220470 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9071317E-01 (-0.9065960E-01) number of electron 50.0000022 magnetization augmentation part 2.6675393 magnetization Broyden mixing: rms(total) = 0.22178E+01 rms(broyden)= 0.22168E+01 rms(prec ) = 0.27272E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.44335781 -Hartree energ DENC = -2660.67401111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.84094623 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02646716 eigenvalues EBANDS = -737.61552252 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25394444 eV energy without entropy = -100.28041160 energy(sigma->0) = -100.26276683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8579820E+01 (-0.3101893E+01) number of electron 50.0000019 magnetization augmentation part 2.1037435 magnetization Broyden mixing: rms(total) = 0.11651E+01 rms(broyden)= 0.11647E+01 rms(prec ) = 0.12978E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1666 1.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.44335781 -Hartree energ DENC = -2763.33888729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.58710435 PAW double counting = 3101.85003805 -3040.25591542 entropy T*S EENTRO = 0.01830112 eigenvalues EBANDS = -631.61327430 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67412448 eV energy without entropy = -91.69242560 energy(sigma->0) = -91.68022485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8069809E+00 (-0.1813669E+00) number of electron 50.0000019 magnetization augmentation part 2.0185374 magnetization Broyden mixing: rms(total) = 0.48370E+00 rms(broyden)= 0.48363E+00 rms(prec ) = 0.58950E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2646 1.1367 1.3925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.44335781 -Hartree energ DENC = -2789.18656669 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.65562486 PAW double counting = 4715.37334315 -4653.88392023 entropy T*S EENTRO = 0.01688983 eigenvalues EBANDS = -606.92102346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86714354 eV energy without entropy = -90.88403337 energy(sigma->0) = -90.87277349 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3789591E+00 (-0.5617233E-01) number of electron 50.0000019 magnetization augmentation part 2.0417400 magnetization Broyden mixing: rms(total) = 0.16667E+00 rms(broyden)= 0.16665E+00 rms(prec ) = 0.22665E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4690 2.2064 1.1003 1.1003 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.44335781 -Hartree energ DENC = -2804.19492514 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.89951872 PAW double counting = 5434.15516551 -5372.66712945 entropy T*S EENTRO = 0.01640840 eigenvalues EBANDS = -592.77573153 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48818448 eV energy without entropy = -90.50459288 energy(sigma->0) = -90.49365395 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8346480E-01 (-0.1344162E-01) number of electron 50.0000018 magnetization augmentation part 2.0447510 magnetization Broyden mixing: rms(total) = 0.42702E-01 rms(broyden)= 0.42679E-01 rms(prec ) = 0.84486E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5162 2.3698 1.1072 1.1072 1.4806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.44335781 -Hartree energ DENC = -2820.13547683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.92585975 PAW double counting = 5741.03037425 -5679.59804121 entropy T*S EENTRO = 0.01612011 eigenvalues EBANDS = -577.72206476 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40471968 eV energy without entropy = -90.42083979 energy(sigma->0) = -90.41009305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.5232969E-02 (-0.4475740E-02) number of electron 50.0000018 magnetization augmentation part 2.0339121 magnetization Broyden mixing: rms(total) = 0.31365E-01 rms(broyden)= 0.31351E-01 rms(prec ) = 0.53487E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5420 2.2855 2.2855 0.9085 1.1152 1.1152 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.44335781 -Hartree energ DENC = -2828.72301446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28711229 PAW double counting = 5776.53236836 -5715.11372350 entropy T*S EENTRO = 0.01583867 eigenvalues EBANDS = -569.47657707 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39948671 eV energy without entropy = -90.41532538 energy(sigma->0) = -90.40476626 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3881574E-02 (-0.6488754E-03) number of electron 50.0000018 magnetization augmentation part 2.0359895 magnetization Broyden mixing: rms(total) = 0.14150E-01 rms(broyden)= 0.14148E-01 rms(prec ) = 0.32346E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5481 2.6804 1.9455 1.0367 1.1598 1.2332 1.2332 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.44335781 -Hartree energ DENC = -2829.83157496 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24459393 PAW double counting = 5725.36599058 -5663.91549042 entropy T*S EENTRO = 0.01568939 eigenvalues EBANDS = -568.36108582 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40336828 eV energy without entropy = -90.41905768 energy(sigma->0) = -90.40859808 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3561625E-02 (-0.6888547E-03) number of electron 50.0000018 magnetization augmentation part 2.0404489 magnetization Broyden mixing: rms(total) = 0.12689E-01 rms(broyden)= 0.12679E-01 rms(prec ) = 0.22766E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5199 2.6549 2.5783 0.9518 1.1265 1.1265 1.1005 1.1005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.44335781 -Hartree energ DENC = -2832.19361908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31250731 PAW double counting = 5722.34824799 -5660.88417136 entropy T*S EENTRO = 0.01554779 eigenvalues EBANDS = -566.08395156 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40692991 eV energy without entropy = -90.42247769 energy(sigma->0) = -90.41211250 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.2686141E-02 (-0.1414245E-03) number of electron 50.0000018 magnetization augmentation part 2.0394035 magnetization Broyden mixing: rms(total) = 0.75466E-02 rms(broyden)= 0.75456E-02 rms(prec ) = 0.14504E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6594 3.3877 2.5094 2.0874 0.9300 1.0893 1.0893 1.0911 1.0911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.44335781 -Hartree energ DENC = -2833.06802427 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29929175 PAW double counting = 5703.35107869 -5641.88453630 entropy T*S EENTRO = 0.01554467 eigenvalues EBANDS = -565.20147959 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40961605 eV energy without entropy = -90.42516072 energy(sigma->0) = -90.41479761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2931224E-02 (-0.1362593E-03) number of electron 50.0000018 magnetization augmentation part 2.0379569 magnetization Broyden mixing: rms(total) = 0.56579E-02 rms(broyden)= 0.56545E-02 rms(prec ) = 0.90518E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7173 4.3873 2.5110 2.3280 1.1374 1.1374 1.0674 0.9006 0.9933 0.9933 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.44335781 -Hartree energ DENC = -2834.49866345 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33466125 PAW double counting = 5713.90259993 -5652.43705648 entropy T*S EENTRO = 0.01548989 eigenvalues EBANDS = -563.80808742 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41254727 eV energy without entropy = -90.42803717 energy(sigma->0) = -90.41771057 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2076840E-02 (-0.3771749E-04) number of electron 50.0000018 magnetization augmentation part 2.0369003 magnetization Broyden mixing: rms(total) = 0.44049E-02 rms(broyden)= 0.44036E-02 rms(prec ) = 0.65028E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7739 5.1532 2.6568 2.3599 1.4363 1.0734 1.0734 1.0719 1.0719 0.9209 0.9209 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.44335781 -Hartree energ DENC = -2834.99991901 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34728271 PAW double counting = 5718.36086155 -5656.89824958 entropy T*S EENTRO = 0.01544571 eigenvalues EBANDS = -563.31855450 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41462411 eV energy without entropy = -90.43006982 energy(sigma->0) = -90.41977268 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1336419E-02 (-0.6864470E-04) number of electron 50.0000018 magnetization augmentation part 2.0386564 magnetization Broyden mixing: rms(total) = 0.33427E-02 rms(broyden)= 0.33387E-02 rms(prec ) = 0.46873E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8785 5.9189 3.0451 2.6249 1.7870 1.0240 1.0240 1.1463 1.1463 1.1186 0.9610 0.8675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.44335781 -Hartree energ DENC = -2834.96373229 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33503072 PAW double counting = 5713.58008613 -5652.11335703 entropy T*S EENTRO = 0.01542695 eigenvalues EBANDS = -563.34792402 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41596053 eV energy without entropy = -90.43138748 energy(sigma->0) = -90.42110285 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 837 total energy-change (2. order) :-0.7967359E-03 (-0.1676177E-04) number of electron 50.0000018 magnetization augmentation part 2.0386907 magnetization Broyden mixing: rms(total) = 0.19772E-02 rms(broyden)= 0.19766E-02 rms(prec ) = 0.25294E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8572 6.4947 3.0740 2.4641 2.0927 1.0096 1.0096 1.1327 1.1327 1.0295 1.0295 0.9611 0.8558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.44335781 -Hartree energ DENC = -2835.01813534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33385824 PAW double counting = 5715.28574197 -5653.81904474 entropy T*S EENTRO = 0.01544019 eigenvalues EBANDS = -563.29312659 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41675727 eV energy without entropy = -90.43219746 energy(sigma->0) = -90.42190400 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1656267E-03 (-0.3793161E-05) number of electron 50.0000018 magnetization augmentation part 2.0386516 magnetization Broyden mixing: rms(total) = 0.12662E-02 rms(broyden)= 0.12659E-02 rms(prec ) = 0.16809E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9274 6.6332 3.3637 2.5724 2.5724 1.6900 1.0175 1.0175 1.1463 1.1463 1.0630 1.0630 0.8856 0.8856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.44335781 -Hartree energ DENC = -2834.96800955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33072359 PAW double counting = 5714.65013737 -5653.18305341 entropy T*S EENTRO = 0.01543536 eigenvalues EBANDS = -563.34066527 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41692289 eV energy without entropy = -90.43235826 energy(sigma->0) = -90.42206802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2377172E-03 (-0.6229661E-05) number of electron 50.0000018 magnetization augmentation part 2.0381478 magnetization Broyden mixing: rms(total) = 0.65080E-03 rms(broyden)= 0.64979E-03 rms(prec ) = 0.84395E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9246 7.2673 4.0475 2.6435 2.3291 1.6923 1.0006 1.0006 1.1031 1.1031 1.0682 1.0682 0.9346 0.8792 0.8066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.44335781 -Hartree energ DENC = -2834.98954865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33238614 PAW double counting = 5716.79324193 -5655.32673941 entropy T*S EENTRO = 0.01543083 eigenvalues EBANDS = -563.32044046 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41716061 eV energy without entropy = -90.43259144 energy(sigma->0) = -90.42230422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1288356E-04 (-0.4569795E-06) number of electron 50.0000018 magnetization augmentation part 2.0381309 magnetization Broyden mixing: rms(total) = 0.65194E-03 rms(broyden)= 0.65186E-03 rms(prec ) = 0.81431E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9155 7.3713 4.1084 2.6641 2.2024 1.9936 1.0690 1.0690 1.1057 1.1057 1.1535 1.1535 0.9654 0.9654 0.9423 0.8630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.44335781 -Hartree energ DENC = -2834.98848335 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33236669 PAW double counting = 5716.72328972 -5655.25685102 entropy T*S EENTRO = 0.01543189 eigenvalues EBANDS = -563.32143644 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41717350 eV energy without entropy = -90.43260539 energy(sigma->0) = -90.42231746 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 406 total energy-change (2. order) :-0.3679156E-04 (-0.6032389E-06) number of electron 50.0000018 magnetization augmentation part 2.0381801 magnetization Broyden mixing: rms(total) = 0.37849E-03 rms(broyden)= 0.37833E-03 rms(prec ) = 0.48645E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9584 7.6912 4.6195 2.7095 2.7095 2.0761 1.4464 1.0208 1.0208 1.1134 1.1134 1.1203 1.1203 0.9141 0.9141 0.8726 0.8726 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.44335781 -Hartree energ DENC = -2834.98461278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33245323 PAW double counting = 5715.98420986 -5654.51788485 entropy T*S EENTRO = 0.01543339 eigenvalues EBANDS = -563.32531814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41721029 eV energy without entropy = -90.43264368 energy(sigma->0) = -90.42235475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1730790E-04 (-0.4322383E-06) number of electron 50.0000018 magnetization augmentation part 2.0382489 magnetization Broyden mixing: rms(total) = 0.23252E-03 rms(broyden)= 0.23238E-03 rms(prec ) = 0.29177E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9087 7.7698 4.6937 2.7394 2.7394 2.0991 1.7056 1.0141 1.0141 1.0642 1.0642 1.0988 1.0988 0.9125 0.9125 0.8941 0.8941 0.7326 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.44335781 -Hartree energ DENC = -2834.97191367 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33179542 PAW double counting = 5715.43410156 -5653.96768114 entropy T*S EENTRO = 0.01543168 eigenvalues EBANDS = -563.33747046 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41722760 eV energy without entropy = -90.43265927 energy(sigma->0) = -90.42237149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2475870E-05 (-0.1649942E-06) number of electron 50.0000018 magnetization augmentation part 2.0382489 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.44335781 -Hartree energ DENC = -2834.96942140 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33161842 PAW double counting = 5715.41147578 -5653.94499732 entropy T*S EENTRO = 0.01543010 eigenvalues EBANDS = -563.33984466 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41723007 eV energy without entropy = -90.43266017 energy(sigma->0) = -90.42237344 -------------------------------------------------------------------------------------------------------- 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 -79.6578 2 -79.7179 3 -79.6691 4 -79.6458 5 -93.1174 6 -93.1062 7 -92.9785 8 -92.8564 9 -39.6556 10 -39.6387 11 -39.6355 12 -39.6227 13 -39.6138 14 -39.6157 15 -39.7594 16 -39.7748 17 -39.8801 18 -43.8147 E-fermi : -5.7861 XC(G=0): -2.6535 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2002 2.00000 2 -24.0007 2.00000 3 -23.6631 2.00000 4 -23.3311 2.00000 5 -14.0701 2.00000 6 -13.4257 2.00000 7 -12.5873 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0.184E+02 0.133E+02 0.288E+02 -.240E-02 0.103E-02 0.101E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67155 2.43310 4.73452 0.032319 0.034463 0.005891 5.52837 4.75685 3.64741 0.003851 0.023148 -0.001359 3.31176 3.79936 6.60635 -0.015461 -0.039694 -0.013384 2.67534 6.43722 6.21840 0.474994 0.388761 -0.069735 3.28051 2.49622 5.60584 -0.009084 0.035305 0.031916 5.98384 3.32308 4.30148 0.005808 0.009355 -0.012638 2.62462 5.15071 7.24818 -0.045526 -0.123761 0.091476 5.31634 6.38793 3.71564 0.071980 -0.038341 0.012843 3.20386 1.25976 6.42936 0.002484 0.004607 -0.002382 2.13352 2.59302 4.65970 -0.009217 0.014296 0.022931 6.70647 2.54984 3.26153 0.001948 -0.006923 -0.009634 6.83691 3.57036 5.50161 -0.036003 0.022315 -0.022886 1.17739 4.90442 7.47932 0.008488 -0.004936 0.010221 3.37622 5.44866 8.50041 -0.013271 -0.015814 -0.011742 3.90157 6.72650 3.40741 -0.028038 -0.012861 -0.036353 6.22225 7.04458 2.72925 0.003569 -0.006827 0.035503 5.63976 6.89125 5.09389 -0.010170 -0.000874 -0.031053 3.51060 6.95232 6.17028 -0.438669 -0.282219 0.000385 ----------------------------------------------------------------------------------- total drift: 0.010349 0.021554 -0.001777 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4172300710 eV energy without entropy= -90.4326601738 energy(sigma->0) = -90.42237344 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.237 2.972 0.005 4.214 2 1.232 2.978 0.005 4.214 3 1.235 2.976 0.004 4.215 4 1.246 2.939 0.010 4.195 5 0.671 0.956 0.306 1.933 6 0.671 0.956 0.307 1.934 7 0.674 0.963 0.302 1.939 8 0.686 0.977 0.205 1.867 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.150 0.005 0.000 0.156 -------------------------------------------------- tot 9.17 15.73 1.14 26.04 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 161.854 User time (sec): 161.006 System time (sec): 0.848 Elapsed time (sec): 162.414 Maximum memory used (kb): 896996. Average memory used (kb): N/A Minor page faults: 99246 Major page faults: 0 Voluntary context switches: 5520