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 09:23:08 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 0.468 0.261 0.492- 6 1.63 5 1.64 2 0.564 0.506 0.433- 6 1.63 8 1.64 3 0.280 0.351 0.667- 7 1.63 5 1.63 4 0.216 0.577 0.552- 18 0.97 7 1.65 5 0.326 0.230 0.567- 10 1.47 9 1.48 3 1.63 1 1.64 6 0.600 0.348 0.449- 12 1.49 11 1.49 1 1.63 2 1.63 7 0.235 0.504 0.699- 14 1.49 13 1.50 3 1.63 4 1.65 8 0.589 0.665 0.404- 16 1.49 17 1.49 15 1.49 2 1.64 9 0.344 0.109 0.650- 5 1.48 10 0.224 0.213 0.462- 5 1.47 11 0.650 0.296 0.319- 6 1.49 12 0.702 0.332 0.556- 6 1.49 13 0.107 0.502 0.778- 7 1.50 14 0.342 0.572 0.777- 7 1.49 15 0.468 0.742 0.447- 8 1.49 16 0.608 0.684 0.257- 8 1.49 17 0.708 0.713 0.479- 8 1.49 18 0.179 0.666 0.544- 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) 0.468161380 0.261234710 0.491556590 0.564032460 0.506246210 0.432963020 0.279542610 0.351093830 0.666661530 0.216095510 0.576576550 0.552081520 0.326265540 0.230284800 0.566921820 0.600182720 0.347691820 0.449468990 0.234554960 0.503987150 0.698835030 0.588643310 0.665438710 0.403564960 0.344130120 0.109347730 0.650243730 0.223516110 0.213364600 0.462477970 0.649936530 0.296248130 0.318735250 0.702428440 0.332121360 0.556491250 0.107235350 0.501750010 0.777704250 0.341868190 0.572280060 0.776613760 0.468015040 0.741642780 0.447110760 0.608424980 0.684419920 0.257341800 0.708224480 0.712966070 0.478676390 0.178828200 0.665823320 0.543609710 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) 0.46816138 0.26123471 0.49155659 0.56403246 0.50624621 0.43296302 0.27954261 0.35109383 0.66666153 0.21609551 0.57657655 0.55208152 0.32626554 0.23028480 0.56692182 0.60018272 0.34769182 0.44946899 0.23455496 0.50398715 0.69883503 0.58864331 0.66543871 0.40356496 0.34413012 0.10934773 0.65024373 0.22351611 0.21336460 0.46247797 0.64993653 0.29624813 0.31873525 0.70242844 0.33212136 0.55649125 0.10723535 0.50175001 0.77770425 0.34186819 0.57228006 0.77661376 0.46801504 0.74164278 0.44711076 0.60842498 0.68441992 0.25734180 0.70822448 0.71296607 0.47867639 0.17882820 0.66582332 0.54360971 position of ions in cartesian coordinates (Angst): 4.68161380 2.61234710 4.91556590 5.64032460 5.06246210 4.32963020 2.79542610 3.51093830 6.66661530 2.16095510 5.76576550 5.52081520 3.26265540 2.30284800 5.66921820 6.00182720 3.47691820 4.49468990 2.34554960 5.03987150 6.98835030 5.88643310 6.65438710 4.03564960 3.44130120 1.09347730 6.50243730 2.23516110 2.13364600 4.62477970 6.49936530 2.96248130 3.18735250 7.02428440 3.32121360 5.56491250 1.07235350 5.01750010 7.77704250 3.41868190 5.72280060 7.76613760 4.68015040 7.41642780 4.47110760 6.08424980 6.84419920 2.57341800 7.08224480 7.12966070 4.78676390 1.78828200 6.65823320 5.43609710 -------------------------------------------------------------------------------------------------------- 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 1335 Maximum index for augmentation-charges 4065 (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) : 0.3670070E+03 (-0.1431278E+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 = 861.79249161 -Hartree energ DENC = -2653.93039033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85052883 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00823567 eigenvalues EBANDS = -273.43864867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.00703511 eV energy without entropy = 366.99879944 energy(sigma->0) = 367.00428989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 855 total energy-change (2. order) :-0.3659243E+03 (-0.3541851E+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 = 861.79249161 -Hartree energ DENC = -2653.93039033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85052883 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00306658 eigenvalues EBANDS = -639.35774480 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.08276988 eV energy without entropy = 1.07970330 energy(sigma->0) = 1.08174769 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9722557E+02 (-0.9693497E+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 = 861.79249161 -Hartree energ DENC = -2653.93039033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85052883 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02631423 eigenvalues EBANDS = -736.60655917 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.14279683 eV energy without entropy = -96.16911106 energy(sigma->0) = -96.15156824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4281330E+01 (-0.4272003E+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 = 861.79249161 -Hartree energ DENC = -2653.93039033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85052883 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02661671 eigenvalues EBANDS = -740.88819200 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.42412718 eV energy without entropy = -100.45074389 energy(sigma->0) = -100.43299942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8327930E-01 (-0.8324877E-01) number of electron 50.0000027 magnetization augmentation part 2.6936579 magnetization Broyden mixing: rms(total) = 0.22515E+01 rms(broyden)= 0.22504E+01 rms(prec ) = 0.27652E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.79249161 -Hartree energ DENC = -2653.93039033 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85052883 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02665815 eigenvalues EBANDS = -740.97151273 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.50740647 eV energy without entropy = -100.53406462 energy(sigma->0) = -100.51629252 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.8805125E+01 (-0.3154915E+01) number of electron 50.0000023 magnetization augmentation part 2.1317969 magnetization Broyden mixing: rms(total) = 0.11803E+01 rms(broyden)= 0.11799E+01 rms(prec ) = 0.13182E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1743 1.1743 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.79249161 -Hartree energ DENC = -2758.88484495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.66460204 PAW double counting = 3137.83612157 -3076.29382307 entropy T*S EENTRO = 0.02598520 eigenvalues EBANDS = -632.47796544 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.70228184 eV energy without entropy = -91.72826704 energy(sigma->0) = -91.71094358 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8680081E+00 (-0.1841223E+00) number of electron 50.0000022 magnetization augmentation part 2.0444357 magnetization Broyden mixing: rms(total) = 0.48713E+00 rms(broyden)= 0.48702E+00 rms(prec ) = 0.59870E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2594 1.1220 1.3969 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.79249161 -Hartree energ DENC = -2786.10557627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.81019698 PAW double counting = 4807.26827442 -4745.86453521 entropy T*S EENTRO = 0.02592441 eigenvalues EBANDS = -606.39620091 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83427377 eV energy without entropy = -90.86019818 energy(sigma->0) = -90.84291524 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.4100544E+00 (-0.5475302E-01) number of electron 50.0000023 magnetization augmentation part 2.0633385 magnetization Broyden mixing: rms(total) = 0.18319E+00 rms(broyden)= 0.18313E+00 rms(prec ) = 0.25288E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3994 2.0801 1.0590 1.0590 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.79249161 -Hartree energ DENC = -2801.80004225 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.07866218 PAW double counting = 5534.05431712 -5472.66356772 entropy T*S EENTRO = 0.02573864 eigenvalues EBANDS = -591.54697010 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42421934 eV energy without entropy = -90.44995798 energy(sigma->0) = -90.43279888 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9000850E-01 (-0.1529421E-01) number of electron 50.0000022 magnetization augmentation part 2.0734555 magnetization Broyden mixing: rms(total) = 0.63853E-01 rms(broyden)= 0.63718E-01 rms(prec ) = 0.11806E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3108 2.2624 1.1150 1.1150 0.7507 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.79249161 -Hartree energ DENC = -2815.49197730 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96771365 PAW double counting = 5846.87812747 -5785.53448342 entropy T*S EENTRO = 0.02617328 eigenvalues EBANDS = -578.60740733 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33421084 eV energy without entropy = -90.36038413 energy(sigma->0) = -90.34293527 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1869269E-01 (-0.4174561E-02) number of electron 50.0000022 magnetization augmentation part 2.0658850 magnetization Broyden mixing: rms(total) = 0.37230E-01 rms(broyden)= 0.37219E-01 rms(prec ) = 0.74444E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3269 2.2067 1.6073 1.0335 1.0335 0.7536 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.79249161 -Hartree energ DENC = -2822.38363976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31591844 PAW double counting = 5912.50590524 -5851.18674666 entropy T*S EENTRO = 0.02445196 eigenvalues EBANDS = -572.01905017 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31551815 eV energy without entropy = -90.33997011 energy(sigma->0) = -90.32366880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.2014114E-02 (-0.1803110E-02) number of electron 50.0000022 magnetization augmentation part 2.0589204 magnetization Broyden mixing: rms(total) = 0.31009E-01 rms(broyden)= 0.30946E-01 rms(prec ) = 0.58631E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3757 2.3192 2.3192 1.0378 1.0378 0.7700 0.7700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.79249161 -Hartree energ DENC = -2827.25129253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45713912 PAW double counting = 5884.50649143 -5823.17214133 entropy T*S EENTRO = 0.02413675 eigenvalues EBANDS = -567.30950850 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31753226 eV energy without entropy = -90.34166901 energy(sigma->0) = -90.32557785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2038823E-02 (-0.4213439E-03) number of electron 50.0000022 magnetization augmentation part 2.0609519 magnetization Broyden mixing: rms(total) = 0.17093E-01 rms(broyden)= 0.17006E-01 rms(prec ) = 0.35759E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3914 2.5135 2.5135 1.1764 1.1764 0.9634 0.6985 0.6985 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.79249161 -Hartree energ DENC = -2829.93023628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51321839 PAW double counting = 5853.76227722 -5792.40630666 entropy T*S EENTRO = 0.02469709 eigenvalues EBANDS = -564.71086364 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31957109 eV energy without entropy = -90.34426817 energy(sigma->0) = -90.32780345 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.3239364E-02 (-0.4068287E-03) number of electron 50.0000022 magnetization augmentation part 2.0639979 magnetization Broyden mixing: rms(total) = 0.11919E-01 rms(broyden)= 0.11897E-01 rms(prec ) = 0.22781E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3768 2.7785 2.4414 1.2949 1.1212 1.1212 0.8873 0.6852 0.6852 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.79249161 -Hartree energ DENC = -2831.37367999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52527942 PAW double counting = 5836.81307616 -5775.43976251 entropy T*S EENTRO = 0.02406637 eigenvalues EBANDS = -563.29943271 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32281045 eV energy without entropy = -90.34687682 energy(sigma->0) = -90.33083257 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 663 total energy-change (2. order) :-0.2664200E-02 (-0.1438080E-03) number of electron 50.0000022 magnetization augmentation part 2.0630553 magnetization Broyden mixing: rms(total) = 0.66931E-02 rms(broyden)= 0.66875E-02 rms(prec ) = 0.13891E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5821 4.0840 2.5474 2.0115 1.1387 1.1387 1.0458 0.9247 0.6742 0.6742 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.79249161 -Hartree energ DENC = -2832.86028349 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56224632 PAW double counting = 5838.57009756 -5777.19843931 entropy T*S EENTRO = 0.02419741 eigenvalues EBANDS = -561.85093594 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32547465 eV energy without entropy = -90.34967206 energy(sigma->0) = -90.33354046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3693452E-02 (-0.1547711E-03) number of electron 50.0000022 magnetization augmentation part 2.0608837 magnetization Broyden mixing: rms(total) = 0.67501E-02 rms(broyden)= 0.67413E-02 rms(prec ) = 0.11056E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5974 4.5188 2.5987 2.2726 1.0347 1.0347 1.1151 1.1151 0.9237 0.6806 0.6806 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.79249161 -Hartree energ DENC = -2834.09635084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57398414 PAW double counting = 5836.25293576 -5774.88161653 entropy T*S EENTRO = 0.02404113 eigenvalues EBANDS = -560.62980457 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32916810 eV energy without entropy = -90.35320924 energy(sigma->0) = -90.33718181 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1646653E-02 (-0.3607338E-04) number of electron 50.0000022 magnetization augmentation part 2.0618320 magnetization Broyden mixing: rms(total) = 0.39698E-02 rms(broyden)= 0.39456E-02 rms(prec ) = 0.70749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7084 5.6419 2.7460 2.3830 1.5389 1.1333 1.1333 0.6855 0.6855 1.0647 0.9773 0.8033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.79249161 -Hartree energ DENC = -2834.20848120 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.56828828 PAW double counting = 5835.82303947 -5774.44987099 entropy T*S EENTRO = 0.02428095 eigenvalues EBANDS = -560.51571406 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33081476 eV energy without entropy = -90.35509571 energy(sigma->0) = -90.33890841 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 649 total energy-change (2. order) :-0.1695632E-02 (-0.5864279E-04) number of electron 50.0000022 magnetization augmentation part 2.0628959 magnetization Broyden mixing: rms(total) = 0.44423E-02 rms(broyden)= 0.44403E-02 rms(prec ) = 0.61974E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6771 5.9692 2.8723 2.3052 1.9577 1.0710 1.0710 0.8982 0.8982 0.6774 0.6774 0.9088 0.8187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.79249161 -Hartree energ DENC = -2834.17160366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55668458 PAW double counting = 5832.92168114 -5771.54734872 entropy T*S EENTRO = 0.02421135 eigenvalues EBANDS = -560.54377788 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33251039 eV energy without entropy = -90.35672174 energy(sigma->0) = -90.34058084 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.4391615E-03 (-0.8547591E-05) number of electron 50.0000022 magnetization augmentation part 2.0624940 magnetization Broyden mixing: rms(total) = 0.20712E-02 rms(broyden)= 0.20694E-02 rms(prec ) = 0.29205E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7282 6.4058 3.1641 2.3344 2.1240 1.0342 1.0342 1.1668 1.1668 1.0215 0.6810 0.6810 0.8264 0.8264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.79249161 -Hartree energ DENC = -2834.19588305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55662628 PAW double counting = 5834.11358061 -5772.74002202 entropy T*S EENTRO = 0.02416355 eigenvalues EBANDS = -560.51905773 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33294955 eV energy without entropy = -90.35711310 energy(sigma->0) = -90.34100407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.3802500E-03 (-0.1819661E-04) number of electron 50.0000022 magnetization augmentation part 2.0619476 magnetization Broyden mixing: rms(total) = 0.14197E-02 rms(broyden)= 0.14147E-02 rms(prec ) = 0.19047E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7552 6.8362 3.4226 2.5546 2.1369 1.4797 0.9212 0.9212 1.0863 1.0863 0.6812 0.6812 0.9694 0.9694 0.8264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.79249161 -Hartree energ DENC = -2834.23093810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55798259 PAW double counting = 5835.79701321 -5774.42383067 entropy T*S EENTRO = 0.02413192 eigenvalues EBANDS = -560.48533155 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33332980 eV energy without entropy = -90.35746172 energy(sigma->0) = -90.34137377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 549 total energy-change (2. order) :-0.1590708E-03 (-0.2002980E-05) number of electron 50.0000022 magnetization augmentation part 2.0618478 magnetization Broyden mixing: rms(total) = 0.15874E-02 rms(broyden)= 0.15871E-02 rms(prec ) = 0.20749E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7919 7.1724 3.7226 2.4884 2.4884 1.6427 1.0054 1.0054 1.1473 1.1473 1.0754 0.9562 0.8319 0.8319 0.6815 0.6815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.79249161 -Hartree energ DENC = -2834.25918893 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55990828 PAW double counting = 5836.76084981 -5775.38799951 entropy T*S EENTRO = 0.02412722 eigenvalues EBANDS = -560.45882854 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33348887 eV energy without entropy = -90.35761609 energy(sigma->0) = -90.34153128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 498 total energy-change (2. order) :-0.7809575E-04 (-0.1718539E-05) number of electron 50.0000022 magnetization augmentation part 2.0618278 magnetization Broyden mixing: rms(total) = 0.10671E-02 rms(broyden)= 0.10668E-02 rms(prec ) = 0.15021E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8384 7.5513 4.4000 2.5349 2.5349 1.5803 1.5803 1.0362 1.0362 1.1186 1.1186 0.6807 0.6807 0.9217 0.9217 0.8596 0.8596 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.79249161 -Hartree energ DENC = -2834.24407697 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55910490 PAW double counting = 5835.76848651 -5774.39564276 entropy T*S EENTRO = 0.02412503 eigenvalues EBANDS = -560.47320648 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33356697 eV energy without entropy = -90.35769200 energy(sigma->0) = -90.34160865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 498 total energy-change (2. order) :-0.2707672E-04 (-0.2012092E-05) number of electron 50.0000022 magnetization augmentation part 2.0620483 magnetization Broyden mixing: rms(total) = 0.41506E-03 rms(broyden)= 0.41272E-03 rms(prec ) = 0.51552E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8006 7.6261 4.4370 2.5418 2.5418 1.8528 1.4609 1.0155 1.0155 1.0763 1.0763 1.0368 1.0368 0.6812 0.6812 0.8503 0.8503 0.8290 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.79249161 -Hartree energ DENC = -2834.22293167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55791916 PAW double counting = 5834.95898183 -5773.58585796 entropy T*S EENTRO = 0.02414377 eigenvalues EBANDS = -560.49349198 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33359404 eV energy without entropy = -90.35773782 energy(sigma->0) = -90.34164197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 440 total energy-change (2. order) :-0.1036651E-04 (-0.4444225E-06) number of electron 50.0000022 magnetization augmentation part 2.0620685 magnetization Broyden mixing: rms(total) = 0.38924E-03 rms(broyden)= 0.38890E-03 rms(prec ) = 0.49091E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8071 7.6961 4.6350 2.7698 2.5187 2.0284 1.1409 1.1409 1.1957 1.1957 1.1341 1.1341 1.1615 0.6811 0.6811 0.9313 0.9313 0.7764 0.7764 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.79249161 -Hartree energ DENC = -2834.22358488 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55801591 PAW double counting = 5834.86167017 -5773.48855659 entropy T*S EENTRO = 0.02414655 eigenvalues EBANDS = -560.49293838 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33360441 eV energy without entropy = -90.35775096 energy(sigma->0) = -90.34165326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.4522196E-05 (-0.1234655E-06) number of electron 50.0000022 magnetization augmentation part 2.0620685 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 861.79249161 -Hartree energ DENC = -2834.22609425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.55822158 PAW double counting = 5835.02009201 -5773.64698934 entropy T*S EENTRO = 0.02414874 eigenvalues EBANDS = -560.49063048 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33360893 eV energy without entropy = -90.35775767 energy(sigma->0) = -90.34165851 -------------------------------------------------------------------------------------------------------- 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 -79.6661 2 -79.6145 3 -79.6329 4 -79.5386 5 -93.0459 6 -93.0591 7 -92.9031 8 -92.6768 9 -39.6519 10 -39.6083 11 -39.5497 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------------------------------------------------------------------------------------- Total -2.6934643 -2.0742659 -2.5698529 -0.0190205 -0.0844444 0.2870807 in kB -4.3154075 -3.3233419 -4.1173601 -0.0304742 -0.1352949 0.4599542 external PRESSURE = -3.9187031 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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0.441E-04 0.120E-03 -.322E+02 -.242E+02 -.133E+02 0.348E+02 0.252E+02 0.149E+02 -.248E+01 -.989E+00 -.157E+01 -.148E-03 -.123E-04 -.120E-03 0.449E+02 -.944E+02 0.150E+02 -.480E+02 0.102E+03 -.159E+02 0.314E+01 -.758E+01 0.988E+00 -.321E-03 0.952E-03 -.164E-03 ----------------------------------------------------------------------------------------------- 0.110E+01 -.338E+02 -.161E+02 -.497E-13 -.568E-13 0.195E-13 -.108E+01 0.338E+02 0.160E+02 0.611E-02 -.710E-02 -.413E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68161 2.61235 4.91557 0.028454 0.040942 -0.010093 5.64032 5.06246 4.32963 -0.067602 -0.248549 0.128129 2.79543 3.51094 6.66662 0.132262 -0.250893 0.105473 2.16096 5.76577 5.52082 -0.161231 0.181081 -0.242114 3.26266 2.30285 5.66922 0.055423 0.159301 0.001423 6.00183 3.47692 4.49469 0.114717 0.056155 -0.079250 2.34555 5.03987 6.98835 -0.098941 0.279756 0.184840 5.88643 6.65439 4.03565 -0.129958 0.063351 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.986 0.004 4.223 2 1.230 2.987 0.004 4.222 3 1.232 2.991 0.004 4.227 4 1.242 2.954 0.010 4.206 5 0.671 0.963 0.316 1.950 6 0.668 0.958 0.316 1.942 7 0.672 0.966 0.311 1.949 8 0.687 0.982 0.209 1.878 9 0.153 0.001 0.000 0.154 10 0.154 0.001 0.000 0.155 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 0.152 14 0.153 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.16 15.80 1.17 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): 162.485 User time (sec): 161.181 System time (sec): 1.304 Elapsed time (sec): 162.680 Maximum memory used (kb): 886496. Average memory used (kb): N/A Minor page faults: 182697 Major page faults: 0 Voluntary context switches: 3595