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 06:59:52 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 0.472 0.215 0.494- 5 1.64 6 1.64 2 0.570 0.452 0.403- 8 1.64 6 1.64 3 0.323 0.349 0.676- 7 1.65 5 1.65 4 0.375 0.579 0.543- 7 1.64 8 1.64 5 0.333 0.215 0.582- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.606 0.297 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.300 0.512 0.673- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.511 0.597 0.453- 16 1.48 17 1.49 2 1.64 4 1.64 9 0.335 0.097 0.671- 5 1.48 10 0.219 0.212 0.487- 5 1.49 11 0.659 0.229 0.324- 6 1.48 12 0.705 0.299 0.556- 6 1.49 13 0.155 0.543 0.659- 7 1.49 14 0.357 0.568 0.799- 7 1.49 15 0.317 0.912 0.431- 18 0.76 16 0.474 0.674 0.331- 8 1.48 17 0.615 0.667 0.534- 8 1.49 18 0.282 0.857 0.469- 15 0.76 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) 0.472144580 0.215276850 0.493857500 0.569846530 0.451677490 0.403254660 0.322667300 0.349349970 0.676429390 0.375487770 0.578949930 0.543163360 0.333313910 0.214979470 0.581729200 0.606176260 0.296805990 0.444996740 0.300091690 0.512336840 0.672911710 0.511419970 0.597097830 0.452613000 0.334570950 0.096763900 0.671378950 0.218689270 0.211609130 0.486649410 0.659170490 0.228702350 0.324294950 0.705486260 0.298871260 0.556302120 0.155133390 0.542651160 0.659333420 0.357464870 0.567890200 0.798502420 0.316973620 0.912072040 0.430535600 0.474333170 0.673644920 0.331196080 0.614823530 0.666545700 0.534489230 0.282292550 0.857292920 0.469419910 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) 0.47214458 0.21527685 0.49385750 0.56984653 0.45167749 0.40325466 0.32266730 0.34934997 0.67642939 0.37548777 0.57894993 0.54316336 0.33331391 0.21497947 0.58172920 0.60617626 0.29680599 0.44499674 0.30009169 0.51233684 0.67291171 0.51141997 0.59709783 0.45261300 0.33457095 0.09676390 0.67137895 0.21868927 0.21160913 0.48664941 0.65917049 0.22870235 0.32429495 0.70548626 0.29887126 0.55630212 0.15513339 0.54265116 0.65933342 0.35746487 0.56789020 0.79850242 0.31697362 0.91207204 0.43053560 0.47433317 0.67364492 0.33119608 0.61482353 0.66654570 0.53448923 0.28229255 0.85729292 0.46941991 position of ions in cartesian coordinates (Angst): 4.72144580 2.15276850 4.93857500 5.69846530 4.51677490 4.03254660 3.22667300 3.49349970 6.76429390 3.75487770 5.78949930 5.43163360 3.33313910 2.14979470 5.81729200 6.06176260 2.96805990 4.44996740 3.00091690 5.12336840 6.72911710 5.11419970 5.97097830 4.52613000 3.34570950 0.96763900 6.71378950 2.18689270 2.11609130 4.86649410 6.59170490 2.28702350 3.24294950 7.05486260 2.98871260 5.56302120 1.55133390 5.42651160 6.59333420 3.57464870 5.67890200 7.98502420 3.16973620 9.12072040 4.30535600 4.74333170 6.73644920 3.31196080 6.14823530 6.66545700 5.34489230 2.82292550 8.57292920 4.69419910 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1338 Maximum index for augmentation-charges 4068 (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) : 0.3740147E+03 (-0.1428040E+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 = 1066.30748467 -Hartree energ DENC = -2857.89836476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04446237 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02019705 eigenvalues EBANDS = -267.18393152 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.01466580 eV energy without entropy = 373.99446875 energy(sigma->0) = 374.00793345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3707206E+03 (-0.3581016E+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 = 1066.30748467 -Hartree energ DENC = -2857.89836476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04446237 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00147978 eigenvalues EBANDS = -637.88581615 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.29406390 eV energy without entropy = 3.29258412 energy(sigma->0) = 3.29357064 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1000157E+03 (-0.9968612E+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 = 1066.30748467 -Hartree energ DENC = -2857.89836476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04446237 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01441653 eigenvalues EBANDS = -737.91445975 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.72164296 eV energy without entropy = -96.73605949 energy(sigma->0) = -96.72644847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4533437E+01 (-0.4522811E+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 = 1066.30748467 -Hartree energ DENC = -2857.89836476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04446237 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01789208 eigenvalues EBANDS = -742.45137230 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25507995 eV energy without entropy = -101.27297203 energy(sigma->0) = -101.26104398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8901112E-01 (-0.8897050E-01) number of electron 49.9999941 magnetization augmentation part 2.7010153 magnetization Broyden mixing: rms(total) = 0.22690E+01 rms(broyden)= 0.22681E+01 rms(prec ) = 0.27724E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.30748467 -Hartree energ DENC = -2857.89836476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04446237 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01754095 eigenvalues EBANDS = -742.54003228 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34409106 eV energy without entropy = -101.36163201 energy(sigma->0) = -101.34993805 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8667619E+01 (-0.3098945E+01) number of electron 49.9999949 magnetization augmentation part 2.1316320 magnetization Broyden mixing: rms(total) = 0.11898E+01 rms(broyden)= 0.11894E+01 rms(prec ) = 0.13220E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1880 1.1880 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.30748467 -Hartree energ DENC = -2959.89188770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.88565008 PAW double counting = 3155.69383571 -3094.08674528 entropy T*S EENTRO = 0.01763297 eigenvalues EBANDS = -637.23759344 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67647179 eV energy without entropy = -92.69410475 energy(sigma->0) = -92.68234944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8662801E+00 (-0.1714534E+00) number of electron 49.9999950 magnetization augmentation part 2.0461710 magnetization Broyden mixing: rms(total) = 0.47944E+00 rms(broyden)= 0.47937E+00 rms(prec ) = 0.58303E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2765 1.1134 1.4396 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.30748467 -Hartree energ DENC = -2986.16730083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.06270786 PAW double counting = 4869.01694199 -4807.53358093 entropy T*S EENTRO = 0.01542993 eigenvalues EBANDS = -612.14702560 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.81019171 eV energy without entropy = -91.82562164 energy(sigma->0) = -91.81533502 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3753258E+00 (-0.5443973E-01) number of electron 49.9999950 magnetization augmentation part 2.0649419 magnetization Broyden mixing: rms(total) = 0.16239E+00 rms(broyden)= 0.16238E+00 rms(prec ) = 0.22116E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4722 2.1941 1.1113 1.1113 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.30748467 -Hartree energ DENC = -3001.77017730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.36865091 PAW double counting = 5639.91792034 -5578.44694700 entropy T*S EENTRO = 0.01409315 eigenvalues EBANDS = -597.46104184 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43486588 eV energy without entropy = -91.44895903 energy(sigma->0) = -91.43956359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8085114E-01 (-0.1316267E-01) number of electron 49.9999950 magnetization augmentation part 2.0671541 magnetization Broyden mixing: rms(total) = 0.42195E-01 rms(broyden)= 0.42174E-01 rms(prec ) = 0.84869E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5736 2.4305 1.0965 1.0965 1.6708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.30748467 -Hartree energ DENC = -3017.46935948 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37184685 PAW double counting = 5940.37035793 -5878.95247070 entropy T*S EENTRO = 0.01406274 eigenvalues EBANDS = -582.63108796 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35401474 eV energy without entropy = -91.36807748 energy(sigma->0) = -91.35870232 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8157605E-02 (-0.4388795E-02) number of electron 49.9999950 magnetization augmentation part 2.0565699 magnetization Broyden mixing: rms(total) = 0.29942E-01 rms(broyden)= 0.29930E-01 rms(prec ) = 0.52828E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6414 2.4743 2.4743 0.9456 1.1564 1.1564 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.30748467 -Hartree energ DENC = -3027.21165383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75556859 PAW double counting = 5953.26119167 -5891.85844008 entropy T*S EENTRO = 0.01441367 eigenvalues EBANDS = -573.24957303 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34585714 eV energy without entropy = -91.36027080 energy(sigma->0) = -91.35066169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4369692E-02 (-0.1174349E-02) number of electron 49.9999950 magnetization augmentation part 2.0634094 magnetization Broyden mixing: rms(total) = 0.13236E-01 rms(broyden)= 0.13229E-01 rms(prec ) = 0.29154E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6574 2.7978 1.9385 1.9385 0.9494 1.1601 1.1601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.30748467 -Hartree energ DENC = -3028.49379008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67025950 PAW double counting = 5876.20700329 -5814.75892989 entropy T*S EENTRO = 0.01436507 eigenvalues EBANDS = -571.93177058 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35022683 eV energy without entropy = -91.36459190 energy(sigma->0) = -91.35501518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3240522E-02 (-0.2837851E-03) number of electron 49.9999950 magnetization augmentation part 2.0639605 magnetization Broyden mixing: rms(total) = 0.10696E-01 rms(broyden)= 0.10695E-01 rms(prec ) = 0.18892E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7636 3.5292 2.5327 2.0207 1.1459 1.1459 0.9853 0.9853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.30748467 -Hartree energ DENC = -3031.49343467 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76769107 PAW double counting = 5891.54005559 -5830.08824824 entropy T*S EENTRO = 0.01432530 eigenvalues EBANDS = -569.03649226 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35346735 eV energy without entropy = -91.36779265 energy(sigma->0) = -91.35824245 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.3471812E-02 (-0.1220882E-03) number of electron 49.9999950 magnetization augmentation part 2.0620016 magnetization Broyden mixing: rms(total) = 0.43383E-02 rms(broyden)= 0.43360E-02 rms(prec ) = 0.88950E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8365 4.2450 2.5278 2.1583 1.4063 0.9446 1.0726 1.1690 1.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.30748467 -Hartree energ DENC = -3033.01995047 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77958965 PAW double counting = 5890.39090267 -5828.93934581 entropy T*S EENTRO = 0.01437040 eigenvalues EBANDS = -567.52514146 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35693916 eV energy without entropy = -91.37130956 energy(sigma->0) = -91.36172929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3328895E-02 (-0.7358755E-04) number of electron 49.9999950 magnetization augmentation part 2.0612080 magnetization Broyden mixing: rms(total) = 0.37084E-02 rms(broyden)= 0.37056E-02 rms(prec ) = 0.59131E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8813 5.3342 2.6501 2.2678 1.4370 0.9234 1.1008 1.1008 1.0588 1.0588 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.30748467 -Hartree energ DENC = -3033.68632432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78738673 PAW double counting = 5896.81844223 -5835.36873948 entropy T*S EENTRO = 0.01441620 eigenvalues EBANDS = -566.86808528 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36026806 eV energy without entropy = -91.37468425 energy(sigma->0) = -91.36507346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.1183432E-02 (-0.1307302E-04) number of electron 49.9999950 magnetization augmentation part 2.0609115 magnetization Broyden mixing: rms(total) = 0.32707E-02 rms(broyden)= 0.32704E-02 rms(prec ) = 0.47588E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9824 6.2324 2.8372 2.3407 1.9346 1.1828 1.1828 0.9470 0.9470 1.1098 1.1098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.30748467 -Hartree energ DENC = -3033.83945244 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79054108 PAW double counting = 5898.01683945 -5836.56800277 entropy T*S EENTRO = 0.01439390 eigenvalues EBANDS = -566.71840657 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36145149 eV energy without entropy = -91.37584539 energy(sigma->0) = -91.36624946 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.1502656E-02 (-0.3388772E-04) number of electron 49.9999950 magnetization augmentation part 2.0620213 magnetization Broyden mixing: rms(total) = 0.17352E-02 rms(broyden)= 0.17326E-02 rms(prec ) = 0.25183E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0277 6.8794 3.2411 2.5664 2.0024 1.2744 1.1566 1.1566 0.9446 0.9446 1.0692 1.0692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.30748467 -Hartree energ DENC = -3033.72271454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77767117 PAW double counting = 5892.44651653 -5830.99522165 entropy T*S EENTRO = 0.01436874 eigenvalues EBANDS = -566.82621026 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36295414 eV energy without entropy = -91.37732288 energy(sigma->0) = -91.36774372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.4220622E-03 (-0.6988422E-05) number of electron 49.9999950 magnetization augmentation part 2.0620606 magnetization Broyden mixing: rms(total) = 0.11983E-02 rms(broyden)= 0.11978E-02 rms(prec ) = 0.15752E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0313 7.0458 3.5462 2.6376 2.2721 1.6931 1.0659 1.0659 1.1175 1.1175 0.9113 0.9516 0.9516 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.30748467 -Hartree energ DENC = -3033.73433113 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77766824 PAW double counting = 5893.01012432 -5831.55927040 entropy T*S EENTRO = 0.01438689 eigenvalues EBANDS = -566.81458998 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36337621 eV energy without entropy = -91.37776310 energy(sigma->0) = -91.36817184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 565 total energy-change (2. order) :-0.2396460E-03 (-0.3582924E-05) number of electron 49.9999950 magnetization augmentation part 2.0619325 magnetization Broyden mixing: rms(total) = 0.82763E-03 rms(broyden)= 0.82736E-03 rms(prec ) = 0.10187E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0573 7.3151 4.2216 2.6807 2.4583 1.8073 0.9769 0.9769 1.1632 1.1632 1.0878 1.0878 0.9205 0.8856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.30748467 -Hartree energ DENC = -3033.70422228 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77639508 PAW double counting = 5892.54798778 -5831.09713499 entropy T*S EENTRO = 0.01438796 eigenvalues EBANDS = -566.84366527 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36361585 eV energy without entropy = -91.37800381 energy(sigma->0) = -91.36841184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.6048133E-04 (-0.8491896E-06) number of electron 49.9999950 magnetization augmentation part 2.0617574 magnetization Broyden mixing: rms(total) = 0.34847E-03 rms(broyden)= 0.34826E-03 rms(prec ) = 0.47327E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0466 7.6001 4.3997 2.7413 2.4187 1.8889 1.0299 1.0299 1.1836 1.1836 1.1305 1.1305 0.9752 0.9752 0.9658 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.30748467 -Hartree energ DENC = -3033.71329249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77721763 PAW double counting = 5893.45204187 -5832.00153494 entropy T*S EENTRO = 0.01438709 eigenvalues EBANDS = -566.83513136 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36367633 eV energy without entropy = -91.37806342 energy(sigma->0) = -91.36847203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 432 total energy-change (2. order) :-0.2869969E-04 (-0.5084100E-06) number of electron 49.9999950 magnetization augmentation part 2.0617352 magnetization Broyden mixing: rms(total) = 0.13979E-03 rms(broyden)= 0.13942E-03 rms(prec ) = 0.20970E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0454 7.8087 4.6048 2.6548 2.6548 1.9334 1.6876 1.0152 1.0152 1.1538 1.1538 1.1129 1.1129 0.9282 0.9282 0.9161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.30748467 -Hartree energ DENC = -3033.71291379 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77743135 PAW double counting = 5893.57773125 -5832.12723236 entropy T*S EENTRO = 0.01438357 eigenvalues EBANDS = -566.83574093 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36370503 eV energy without entropy = -91.37808861 energy(sigma->0) = -91.36849956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.1540765E-04 (-0.2329503E-06) number of electron 49.9999950 magnetization augmentation part 2.0617374 magnetization Broyden mixing: rms(total) = 0.20005E-03 rms(broyden)= 0.20002E-03 rms(prec ) = 0.25230E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0358 7.9271 4.7308 2.7246 2.7246 2.0883 1.8885 1.0600 1.0600 1.1362 1.1362 1.1174 1.1174 1.0092 1.0092 0.9217 0.9217 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.30748467 -Hartree energ DENC = -3033.71121096 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77733759 PAW double counting = 5893.61303678 -5832.16254688 entropy T*S EENTRO = 0.01438336 eigenvalues EBANDS = -566.83735620 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36372044 eV energy without entropy = -91.37810380 energy(sigma->0) = -91.36851490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.3927789E-05 (-0.5675569E-07) number of electron 49.9999950 magnetization augmentation part 2.0617374 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1066.30748467 -Hartree energ DENC = -3033.71088362 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77730790 PAW double counting = 5893.60774548 -5832.15723120 entropy T*S EENTRO = 0.01438403 eigenvalues EBANDS = -566.83768283 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36372437 eV energy without entropy = -91.37810840 energy(sigma->0) = -91.36851905 -------------------------------------------------------------------------------------------------------- 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 -79.7031 2 -79.7146 3 -79.7302 4 -79.7544 5 -93.1451 6 -93.1478 7 -93.1710 8 -93.1472 9 -39.6818 10 -39.6547 11 -39.6931 12 -39.6427 13 -39.7001 14 -39.6993 15 -40.3894 16 -39.6786 17 -39.6643 18 -40.3926 E-fermi : -5.7162 XC(G=0): -2.6027 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3225 2.00000 2 -23.8012 2.00000 3 -23.7972 2.00000 4 -23.2531 2.00000 5 -14.3041 2.00000 6 -13.1093 2.00000 7 -13.0262 2.00000 8 -11.0809 2.00000 9 -10.2709 2.00000 10 -9.6510 2.00000 11 -9.3779 2.00000 12 -9.1815 2.00000 13 -9.1119 2.00000 14 -9.0553 2.00000 15 -8.8022 2.00000 16 -8.5177 2.00000 17 -8.1315 2.00000 18 -7.6767 2.00000 19 -7.6289 2.00000 20 -7.1847 2.00000 21 -6.9848 2.00000 22 -6.8683 2.00000 23 -6.2144 2.00241 24 -6.1738 2.00567 25 -5.8787 1.98629 26 0.1720 0.00000 27 0.3912 0.00000 28 0.5203 0.00000 29 0.5717 0.00000 30 0.7509 0.00000 31 1.2953 0.00000 32 1.4036 0.00000 33 1.4962 0.00000 34 1.5782 0.00000 35 1.7758 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3230 2.00000 2 -23.8016 2.00000 3 -23.7977 2.00000 4 -23.2536 2.00000 5 -14.3043 2.00000 6 -13.1098 2.00000 7 -13.0264 2.00000 8 -11.0815 2.00000 9 -10.2692 2.00000 10 -9.6533 2.00000 11 -9.3776 2.00000 12 -9.1828 2.00000 13 -9.1125 2.00000 14 -9.0557 2.00000 15 -8.8025 2.00000 16 -8.5181 2.00000 17 -8.1322 2.00000 18 -7.6772 2.00000 19 -7.6300 2.00000 20 -7.1859 2.00000 21 -6.9854 2.00000 22 -6.8693 2.00000 23 -6.2113 2.00258 24 -6.1742 2.00562 25 -5.8859 2.00287 26 0.2978 0.00000 27 0.3393 0.00000 28 0.5589 0.00000 29 0.6847 0.00000 30 0.7325 0.00000 31 0.9609 0.00000 32 1.4019 0.00000 33 1.5479 0.00000 34 1.6753 0.00000 35 1.6941 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.348E+02 0.183E+03 0.580E+02 0.357E+02 -.198E+03 -.658E+02 -.899E+00 0.159E+02 0.777E+01 0.539E-04 0.141E-03 0.189E-03 -.127E+03 -.445E+02 0.162E+03 0.132E+03 0.462E+02 -.180E+03 -.425E+01 -.174E+01 0.182E+02 0.110E-03 0.182E-03 -.353E-03 0.824E+02 0.578E+02 -.188E+03 -.800E+02 -.636E+02 0.207E+03 -.241E+01 0.579E+01 -.192E+02 -.510E-04 -.395E-05 0.462E-03 0.879E+02 -.157E+03 0.156E+02 -.999E+02 0.167E+03 -.235E+02 0.120E+02 -.960E+01 0.796E+01 -.262E-04 0.242E-03 0.386E-04 0.113E+03 0.139E+03 -.180E+02 -.116E+03 -.141E+03 0.178E+02 0.259E+01 0.242E+01 0.161E+00 -.507E-03 0.192E-03 0.563E-03 -.166E+03 0.805E+02 0.404E+02 0.169E+03 -.817E+02 -.404E+02 -.336E+01 0.121E+01 -.298E-01 0.395E-03 0.566E-03 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(eV) --------------------------------------------------- free energy TOTEN = -91.3637243694 eV energy without entropy= -91.3781083982 energy(sigma->0) = -91.36851905 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.976 0.005 4.216 2 1.236 2.974 0.005 4.214 3 1.237 2.970 0.005 4.212 4 1.235 2.977 0.005 4.217 5 0.673 0.955 0.305 1.932 6 0.671 0.955 0.306 1.932 7 0.673 0.956 0.306 1.935 8 0.672 0.956 0.306 1.935 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.156 0.001 0.000 0.157 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.16 15.73 1.24 26.13 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 158.413 User time (sec): 157.537 System time (sec): 0.876 Elapsed time (sec): 158.576 Maximum memory used (kb): 891060. Average memory used (kb): N/A Minor page faults: 173141 Major page faults: 0 Voluntary context switches: 3325