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 07:59:24 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 0.465 0.261 0.491- 6 1.64 5 1.64 2 0.554 0.505 0.426- 6 1.64 8 1.65 3 0.286 0.347 0.676- 7 1.64 5 1.64 4 0.246 0.581 0.555- 18 0.97 7 1.66 5 0.325 0.229 0.569- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.597 0.348 0.447- 11 1.50 12 1.50 2 1.64 1 1.64 7 0.244 0.503 0.702- 14 1.49 13 1.49 3 1.64 4 1.66 8 0.578 0.666 0.400- 16 1.49 15 1.50 17 1.50 2 1.65 9 0.343 0.104 0.646- 5 1.48 10 0.218 0.215 0.467- 5 1.49 11 0.648 0.290 0.319- 6 1.50 12 0.701 0.341 0.555- 6 1.50 13 0.106 0.511 0.757- 7 1.49 14 0.344 0.560 0.796- 7 1.49 15 0.452 0.739 0.434- 8 1.50 16 0.615 0.691 0.257- 8 1.49 17 0.690 0.716 0.486- 8 1.50 18 0.198 0.665 0.548- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.465298860 0.261191220 0.491432670 0.554452190 0.504808790 0.425657870 0.286422120 0.347160650 0.676260190 0.245599170 0.581072030 0.555029040 0.324665240 0.229332110 0.568998740 0.596671450 0.348202140 0.447293300 0.244139990 0.503239600 0.701529620 0.577940270 0.665594530 0.399745620 0.343238160 0.104249050 0.645953730 0.217607060 0.214573680 0.467122960 0.647853840 0.290023890 0.319124610 0.700781980 0.341212910 0.555161430 0.106423830 0.511219320 0.757403930 0.344287060 0.559936810 0.795836190 0.451750080 0.738699170 0.434090740 0.614823710 0.690513730 0.257110880 0.690035700 0.716178730 0.485546140 0.198095250 0.665309450 0.547760580 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) 0.46529886 0.26119122 0.49143267 0.55445219 0.50480879 0.42565787 0.28642212 0.34716065 0.67626019 0.24559917 0.58107203 0.55502904 0.32466524 0.22933211 0.56899874 0.59667145 0.34820214 0.44729330 0.24413999 0.50323960 0.70152962 0.57794027 0.66559453 0.39974562 0.34323816 0.10424905 0.64595373 0.21760706 0.21457368 0.46712296 0.64785384 0.29002389 0.31912461 0.70078198 0.34121291 0.55516143 0.10642383 0.51121932 0.75740393 0.34428706 0.55993681 0.79583619 0.45175008 0.73869917 0.43409074 0.61482371 0.69051373 0.25711088 0.69003570 0.71617873 0.48554614 0.19809525 0.66530945 0.54776058 position of ions in cartesian coordinates (Angst): 4.65298860 2.61191220 4.91432670 5.54452190 5.04808790 4.25657870 2.86422120 3.47160650 6.76260190 2.45599170 5.81072030 5.55029040 3.24665240 2.29332110 5.68998740 5.96671450 3.48202140 4.47293300 2.44139990 5.03239600 7.01529620 5.77940270 6.65594530 3.99745620 3.43238160 1.04249050 6.45953730 2.17607060 2.14573680 4.67122960 6.47853840 2.90023890 3.19124610 7.00781980 3.41212910 5.55161430 1.06423830 5.11219320 7.57403930 3.44287060 5.59936810 7.95836190 4.51750080 7.38699170 4.34090740 6.14823710 6.90513730 2.57110880 6.90035700 7.16178730 4.85546140 1.98095250 6.65309450 5.47760580 -------------------------------------------------------------------------------------------------------- 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 1338 Maximum index for augmentation-charges 4062 (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) : 0.3669591E+03 (-0.1429435E+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 = 884.54162791 -Hartree energ DENC = -2678.79597812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78733578 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00666352 eigenvalues EBANDS = -271.30540555 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.95906153 eV energy without entropy = 366.95239801 energy(sigma->0) = 366.95684036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 863 total energy-change (2. order) :-0.3658636E+03 (-0.3547216E+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 = 884.54162791 -Hartree energ DENC = -2678.79597812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78733578 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00348766 eigenvalues EBANDS = -637.16585988 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.09543134 eV energy without entropy = 1.09194368 energy(sigma->0) = 1.09426879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9720898E+02 (-0.9692060E+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 = 884.54162791 -Hartree energ DENC = -2678.79597812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78733578 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02403394 eigenvalues EBANDS = -734.39538894 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.11355144 eV energy without entropy = -96.13758537 energy(sigma->0) = -96.12156275 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4174861E+01 (-0.4166036E+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 = 884.54162791 -Hartree energ DENC = -2678.79597812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78733578 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02732944 eigenvalues EBANDS = -738.57354499 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28841198 eV energy without entropy = -100.31574142 energy(sigma->0) = -100.29752179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8192456E-01 (-0.8189353E-01) number of electron 49.9999836 magnetization augmentation part 2.6847112 magnetization Broyden mixing: rms(total) = 0.22308E+01 rms(broyden)= 0.22297E+01 rms(prec ) = 0.27444E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.54162791 -Hartree energ DENC = -2678.79597812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.78733578 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02715231 eigenvalues EBANDS = -738.65529241 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.37033654 eV energy without entropy = -100.39748885 energy(sigma->0) = -100.37938731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8697075E+01 (-0.3124371E+01) number of electron 49.9999861 magnetization augmentation part 2.1194677 magnetization Broyden mixing: rms(total) = 0.11686E+01 rms(broyden)= 0.11682E+01 rms(prec ) = 0.13066E+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 = 884.54162791 -Hartree energ DENC = -2782.94196194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.55394961 PAW double counting = 3111.22442636 -3049.65461080 entropy T*S EENTRO = 0.02617116 eigenvalues EBANDS = -631.05801481 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67326132 eV energy without entropy = -91.69943247 energy(sigma->0) = -91.68198503 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8516589E+00 (-0.1802769E+00) number of electron 49.9999862 magnetization augmentation part 2.0361598 magnetization Broyden mixing: rms(total) = 0.48472E+00 rms(broyden)= 0.48462E+00 rms(prec ) = 0.59641E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2592 1.1173 1.4011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.54162791 -Hartree energ DENC = -2809.37459958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.64670670 PAW double counting = 4729.26946523 -4667.81683110 entropy T*S EENTRO = 0.02651342 eigenvalues EBANDS = -605.74963615 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.82160238 eV energy without entropy = -90.84811580 energy(sigma->0) = -90.83044019 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4068343E+00 (-0.5432910E-01) number of electron 49.9999862 magnetization augmentation part 2.0540680 magnetization Broyden mixing: rms(total) = 0.18044E+00 rms(broyden)= 0.18038E+00 rms(prec ) = 0.25040E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3988 2.0776 1.0594 1.0594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.54162791 -Hartree energ DENC = -2825.29750199 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.92153960 PAW double counting = 5446.05223284 -5384.61232223 entropy T*S EENTRO = 0.02562807 eigenvalues EBANDS = -590.68112344 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41476804 eV energy without entropy = -90.44039612 energy(sigma->0) = -90.42331074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8977487E-01 (-0.1455185E-01) number of electron 49.9999861 magnetization augmentation part 2.0644245 magnetization Broyden mixing: rms(total) = 0.62661E-01 rms(broyden)= 0.62535E-01 rms(prec ) = 0.11685E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3138 2.2650 1.1163 1.1163 0.7577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.54162791 -Hartree energ DENC = -2838.98422254 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.80177887 PAW double counting = 5745.14690757 -5683.75099030 entropy T*S EENTRO = 0.02642940 eigenvalues EBANDS = -577.74167528 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32499318 eV energy without entropy = -90.35142258 energy(sigma->0) = -90.33380298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1850040E-01 (-0.4243013E-02) number of electron 49.9999862 magnetization augmentation part 2.0567503 magnetization Broyden mixing: rms(total) = 0.36738E-01 rms(broyden)= 0.36727E-01 rms(prec ) = 0.73880E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3277 2.2094 1.6066 1.0319 1.0319 0.7589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.54162791 -Hartree energ DENC = -2846.00389985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15203643 PAW double counting = 5808.66965476 -5747.29876801 entropy T*S EENTRO = 0.02450388 eigenvalues EBANDS = -571.02679909 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30649278 eV energy without entropy = -90.33099666 energy(sigma->0) = -90.31466074 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.2100873E-02 (-0.1722473E-02) number of electron 49.9999863 magnetization augmentation part 2.0498713 magnetization Broyden mixing: rms(total) = 0.30518E-01 rms(broyden)= 0.30456E-01 rms(prec ) = 0.58017E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3769 2.3254 2.3254 1.0410 1.0410 0.7644 0.7644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.54162791 -Hartree energ DENC = -2850.79943699 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28722726 PAW double counting = 5780.10098735 -5718.71535202 entropy T*S EENTRO = 0.02405527 eigenvalues EBANDS = -566.38285362 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30859365 eV energy without entropy = -90.33264892 energy(sigma->0) = -90.31661208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.2075543E-02 (-0.4264080E-03) number of electron 49.9999862 magnetization augmentation part 2.0521102 magnetization Broyden mixing: rms(total) = 0.16106E-01 rms(broyden)= 0.16021E-01 rms(prec ) = 0.34402E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3991 2.5433 2.5433 1.1734 1.1734 0.9622 0.6991 0.6991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.54162791 -Hartree energ DENC = -2853.54032757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34499878 PAW double counting = 5750.54381586 -5689.13664980 entropy T*S EENTRO = 0.02474770 eigenvalues EBANDS = -563.72403328 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31066920 eV energy without entropy = -90.33541690 energy(sigma->0) = -90.31891843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.3274577E-02 (-0.3485481E-03) number of electron 49.9999862 magnetization augmentation part 2.0545701 magnetization Broyden mixing: rms(total) = 0.10980E-01 rms(broyden)= 0.10964E-01 rms(prec ) = 0.21479E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4220 2.7988 2.4846 1.5489 1.1270 1.1270 0.9016 0.6940 0.6940 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.54162791 -Hartree energ DENC = -2855.07100742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35907377 PAW double counting = 5733.81583988 -5672.39115495 entropy T*S EENTRO = 0.02409256 eigenvalues EBANDS = -562.22756673 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31394377 eV energy without entropy = -90.33803634 energy(sigma->0) = -90.32197463 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.3525457E-02 (-0.1708195E-03) number of electron 49.9999862 magnetization augmentation part 2.0535772 magnetization Broyden mixing: rms(total) = 0.54275E-02 rms(broyden)= 0.54226E-02 rms(prec ) = 0.11808E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6117 4.2854 2.5235 2.1219 1.1421 1.1421 1.0219 0.9085 0.6797 0.6797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.54162791 -Hartree energ DENC = -2856.79614341 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39918938 PAW double counting = 5734.27817273 -5672.85518959 entropy T*S EENTRO = 0.02422497 eigenvalues EBANDS = -560.54450242 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31746923 eV energy without entropy = -90.34169420 energy(sigma->0) = -90.32554422 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2895495E-02 (-0.8640972E-04) number of electron 49.9999862 magnetization augmentation part 2.0521780 magnetization Broyden mixing: rms(total) = 0.56969E-02 rms(broyden)= 0.56907E-02 rms(prec ) = 0.93715E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6203 4.4773 2.5894 2.3066 1.1144 1.1144 1.1551 1.1551 0.9171 0.6870 0.6870 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.54162791 -Hartree energ DENC = -2857.72026958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40550351 PAW double counting = 5732.15341825 -5670.73044054 entropy T*S EENTRO = 0.02407296 eigenvalues EBANDS = -559.62942844 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32036472 eV energy without entropy = -90.34443769 energy(sigma->0) = -90.32838905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.2213924E-02 (-0.5834120E-04) number of electron 49.9999862 magnetization augmentation part 2.0535274 magnetization Broyden mixing: rms(total) = 0.47865E-02 rms(broyden)= 0.47670E-02 rms(prec ) = 0.79348E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7373 5.7694 2.7461 2.3512 1.8034 1.1266 1.1266 0.6904 0.6904 0.9412 0.9412 0.9240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.54162791 -Hartree energ DENC = -2857.79641029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39656217 PAW double counting = 5731.70065060 -5670.27596555 entropy T*S EENTRO = 0.02435421 eigenvalues EBANDS = -559.54854889 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32257865 eV energy without entropy = -90.34693286 energy(sigma->0) = -90.33069672 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.1192196E-02 (-0.2694709E-04) number of electron 49.9999862 magnetization augmentation part 2.0536276 magnetization Broyden mixing: rms(total) = 0.38452E-02 rms(broyden)= 0.38436E-02 rms(prec ) = 0.53314E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7123 5.9540 2.9169 2.1824 2.1824 1.1291 1.1291 0.9432 0.9432 0.9351 0.8623 0.6851 0.6851 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.54162791 -Hartree energ DENC = -2857.77608803 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38868788 PAW double counting = 5731.05986552 -5669.63534171 entropy T*S EENTRO = 0.02422518 eigenvalues EBANDS = -559.56189879 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32377084 eV energy without entropy = -90.34799603 energy(sigma->0) = -90.33184590 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.4757897E-03 (-0.1297967E-04) number of electron 49.9999862 magnetization augmentation part 2.0532700 magnetization Broyden mixing: rms(total) = 0.15011E-02 rms(broyden)= 0.14994E-02 rms(prec ) = 0.23254E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7425 6.4447 3.2139 2.3353 2.0940 1.0782 1.0782 1.1846 1.1846 1.0190 0.6874 0.6874 0.8225 0.8225 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.54162791 -Hartree energ DENC = -2857.81988676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38949285 PAW double counting = 5732.83139254 -5671.40725590 entropy T*S EENTRO = 0.02420114 eigenvalues EBANDS = -559.51896961 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32424663 eV energy without entropy = -90.34844778 energy(sigma->0) = -90.33231368 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.2799185E-03 (-0.8400539E-05) number of electron 49.9999862 magnetization augmentation part 2.0529712 magnetization Broyden mixing: rms(total) = 0.13864E-02 rms(broyden)= 0.13825E-02 rms(prec ) = 0.18062E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7181 6.6703 3.3347 2.4109 2.1493 1.4053 0.9137 0.9137 1.0741 1.0741 0.6878 0.6878 0.9528 0.9528 0.8258 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.54162791 -Hartree energ DENC = -2857.83110829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39007681 PAW double counting = 5733.84395123 -5672.41979556 entropy T*S EENTRO = 0.02415838 eigenvalues EBANDS = -559.50858823 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32452655 eV energy without entropy = -90.34868493 energy(sigma->0) = -90.33257934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1203373E-03 (-0.9507354E-06) number of electron 49.9999862 magnetization augmentation part 2.0529464 magnetization Broyden mixing: rms(total) = 0.11886E-02 rms(broyden)= 0.11884E-02 rms(prec ) = 0.15400E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8098 7.1580 3.7977 2.4388 2.4388 1.6157 1.0913 1.0913 1.1777 1.1777 1.2198 0.6883 0.6883 0.9052 0.8293 0.8293 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.54162791 -Hartree energ DENC = -2857.84213741 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39080087 PAW double counting = 5733.57619386 -5672.15204388 entropy T*S EENTRO = 0.02415582 eigenvalues EBANDS = -559.49839527 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32464689 eV energy without entropy = -90.34880271 energy(sigma->0) = -90.33269883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 556 total energy-change (2. order) :-0.1082304E-03 (-0.3451897E-05) number of electron 49.9999862 magnetization augmentation part 2.0529382 magnetization Broyden mixing: rms(total) = 0.62945E-03 rms(broyden)= 0.62857E-03 rms(prec ) = 0.87391E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8353 7.5530 4.3269 2.5569 2.5569 1.5978 1.5978 1.0640 1.0640 1.1299 1.1299 0.6870 0.6870 0.9134 0.9134 0.8522 0.7354 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.54162791 -Hartree energ DENC = -2857.82836700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39020942 PAW double counting = 5732.55736761 -5671.13317626 entropy T*S EENTRO = 0.02415565 eigenvalues EBANDS = -559.51172365 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32475512 eV energy without entropy = -90.34891077 energy(sigma->0) = -90.33280700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2406018E-04 (-0.4366792E-06) number of electron 49.9999862 magnetization augmentation part 2.0529888 magnetization Broyden mixing: rms(total) = 0.35083E-03 rms(broyden)= 0.35063E-03 rms(prec ) = 0.47711E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8250 7.6726 4.5557 2.6351 2.5344 1.9485 1.0958 1.0958 1.3429 1.1229 1.1229 0.6876 0.6876 1.0070 1.0070 0.8707 0.8707 0.7672 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.54162791 -Hartree energ DENC = -2857.82244108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38995120 PAW double counting = 5732.39259347 -5670.96836731 entropy T*S EENTRO = 0.02416182 eigenvalues EBANDS = -559.51745638 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32477918 eV energy without entropy = -90.34894100 energy(sigma->0) = -90.33283312 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 431 total energy-change (2. order) :-0.1092556E-04 (-0.4160845E-06) number of electron 49.9999862 magnetization augmentation part 2.0530213 magnetization Broyden mixing: rms(total) = 0.14793E-03 rms(broyden)= 0.14650E-03 rms(prec ) = 0.21278E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7891 7.7095 4.6919 2.6241 2.6241 1.9896 1.0753 1.0753 1.3895 1.1177 1.1177 0.9334 0.9334 0.6877 0.6877 0.9559 0.9559 0.8177 0.8177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.54162791 -Hartree energ DENC = -2857.82090188 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38992213 PAW double counting = 5732.31034851 -5670.88607534 entropy T*S EENTRO = 0.02416977 eigenvalues EBANDS = -559.51903240 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32479011 eV energy without entropy = -90.34895988 energy(sigma->0) = -90.33284670 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3422428E-05 (-0.7771217E-07) number of electron 49.9999862 magnetization augmentation part 2.0530213 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.54162791 -Hartree energ DENC = -2857.81753742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38974997 PAW double counting = 5732.21922112 -5670.79491502 entropy T*S EENTRO = 0.02416984 eigenvalues EBANDS = -559.52226113 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32479353 eV energy without entropy = -90.34896337 energy(sigma->0) = -90.33285014 -------------------------------------------------------------------------------------------------------- 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 -79.6369 2 -79.5931 3 -79.6503 4 -79.5445 5 -93.0579 6 -93.0904 7 -92.9473 8 -92.6701 9 -39.6076 10 -39.6036 11 -39.5572 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0.534E-04 0.501E-04 -.317E+02 -.247E+02 -.157E+02 0.339E+02 0.257E+02 0.174E+02 -.227E+01 -.104E+01 -.174E+01 -.107E-03 -.376E-05 -.760E-04 0.545E+02 -.910E+02 0.135E+02 -.585E+02 0.982E+02 -.144E+02 0.399E+01 -.722E+01 0.879E+00 -.264E-03 0.611E-03 -.196E-04 ----------------------------------------------------------------------------------------------- 0.709E+01 -.308E+02 -.128E+02 0.000E+00 0.426E-13 0.799E-13 -.708E+01 0.308E+02 0.128E+02 0.170E-02 -.262E-02 -.521E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.65299 2.61191 4.91433 0.092946 0.009846 -0.035161 5.54452 5.04809 4.25658 0.070019 -0.043223 -0.057692 2.86422 3.47161 6.76260 -0.045880 -0.003742 -0.057485 2.45599 5.81072 5.55029 0.072777 -0.053240 0.060722 3.24665 2.29332 5.68999 0.116904 0.033118 -0.043710 5.96671 3.48202 4.47293 0.074842 0.028206 -0.007083 2.44140 5.03240 7.01530 -0.095318 0.131432 -0.055662 5.77940 6.65595 3.99746 -0.029587 0.090758 0.100712 3.43238 1.04249 6.45954 -0.008588 -0.097244 0.080074 2.17607 2.14574 4.67123 -0.056999 0.031796 -0.038430 6.47854 2.90024 3.19125 -0.066018 0.086408 0.126905 7.00782 3.41213 5.55161 -0.131653 -0.022584 -0.100105 1.06424 5.11219 7.57404 -0.032506 -0.063552 0.116160 3.44287 5.59937 7.95836 0.009916 0.047753 0.010570 4.51750 7.38699 4.34091 0.161495 -0.063353 -0.072316 6.14824 6.90514 2.57111 -0.048461 -0.039553 -0.002329 6.90036 7.16179 4.85546 -0.070544 -0.047620 -0.011872 1.98095 6.65309 5.47761 -0.013345 -0.025206 -0.013299 ----------------------------------------------------------------------------------- total drift: 0.006207 0.000772 -0.008458 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3247935290 eV energy without entropy= -90.3489633651 energy(sigma->0) = -90.33285014 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.985 0.004 4.221 2 1.231 2.981 0.004 4.216 3 1.234 2.980 0.005 4.220 4 1.244 2.947 0.010 4.202 5 0.670 0.959 0.312 1.942 6 0.666 0.951 0.311 1.929 7 0.674 0.962 0.302 1.938 8 0.685 0.973 0.203 1.861 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.151 13 0.153 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.150 0.001 0.000 0.150 16 0.151 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.15 15.75 1.15 26.06 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): 160.284 User time (sec): 159.428 System time (sec): 0.856 Elapsed time (sec): 160.442 Maximum memory used (kb): 889880. Average memory used (kb): N/A Minor page faults: 162577 Major page faults: 0 Voluntary context switches: 2261