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 04:36:15 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 0.464 0.253 0.490- 6 1.64 5 1.64 2 0.529 0.486 0.370- 6 1.64 8 1.65 3 0.319 0.362 0.691- 5 1.64 7 1.65 4 0.268 0.616 0.602- 18 0.96 7 1.65 5 0.328 0.240 0.582- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.586 0.344 0.430- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.251 0.508 0.726- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.551 0.649 0.362- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.337 0.111 0.656- 5 1.49 10 0.210 0.242 0.491- 5 1.49 11 0.647 0.266 0.319- 6 1.49 12 0.684 0.373 0.539- 6 1.49 13 0.105 0.491 0.742- 7 1.48 14 0.318 0.557 0.850- 7 1.49 15 0.423 0.714 0.320- 8 1.49 16 0.659 0.681 0.265- 8 1.49 17 0.590 0.702 0.497- 8 1.50 18 0.340 0.679 0.600- 4 0.96 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) 0.464010850 0.253155780 0.490320320 0.529086030 0.485624290 0.370012710 0.319159340 0.361644590 0.691213840 0.267540940 0.615842650 0.601811690 0.328434600 0.239613880 0.581789130 0.586446780 0.343828570 0.429997440 0.251331400 0.507878920 0.725972560 0.550549140 0.648719740 0.362298760 0.337414370 0.110911960 0.656399300 0.209631360 0.241833580 0.491236160 0.647356240 0.266330250 0.318876150 0.684486710 0.372669950 0.538705490 0.104697280 0.491359920 0.741617020 0.318385720 0.557156470 0.849515730 0.422899050 0.713859610 0.319796740 0.658507810 0.681418370 0.265035960 0.589736380 0.701606350 0.496823470 0.340412100 0.679063050 0.599635680 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) 0.46401085 0.25315578 0.49032032 0.52908603 0.48562429 0.37001271 0.31915934 0.36164459 0.69121384 0.26754094 0.61584265 0.60181169 0.32843460 0.23961388 0.58178913 0.58644678 0.34382857 0.42999744 0.25133140 0.50787892 0.72597256 0.55054914 0.64871974 0.36229876 0.33741437 0.11091196 0.65639930 0.20963136 0.24183358 0.49123616 0.64735624 0.26633025 0.31887615 0.68448671 0.37266995 0.53870549 0.10469728 0.49135992 0.74161702 0.31838572 0.55715647 0.84951573 0.42289905 0.71385961 0.31979674 0.65850781 0.68141837 0.26503596 0.58973638 0.70160635 0.49682347 0.34041210 0.67906305 0.59963568 position of ions in cartesian coordinates (Angst): 4.64010850 2.53155780 4.90320320 5.29086030 4.85624290 3.70012710 3.19159340 3.61644590 6.91213840 2.67540940 6.15842650 6.01811690 3.28434600 2.39613880 5.81789130 5.86446780 3.43828570 4.29997440 2.51331400 5.07878920 7.25972560 5.50549140 6.48719740 3.62298760 3.37414370 1.10911960 6.56399300 2.09631360 2.41833580 4.91236160 6.47356240 2.66330250 3.18876150 6.84486710 3.72669950 5.38705490 1.04697280 4.91359920 7.41617020 3.18385720 5.57156470 8.49515730 4.22899050 7.13859610 3.19796740 6.58507810 6.81418370 2.65035960 5.89736380 7.01606350 4.96823470 3.40412100 6.79063050 5.99635680 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 Maximum index for augmentation-charges 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 : 632 total energy-change (2. order) : 0.3636333E+03 (-0.1432847E+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 = 859.33361846 -Hartree energ DENC = -2654.01566826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82262556 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01073040 eigenvalues EBANDS = -274.24281215 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.63331201 eV energy without entropy = 363.62258160 energy(sigma->0) = 363.62973520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 855 total energy-change (2. order) :-0.3625157E+03 (-0.3513993E+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 = 859.33361846 -Hartree energ DENC = -2654.01566826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82262556 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00540323 eigenvalues EBANDS = -636.75323353 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.11756346 eV energy without entropy = 1.11216023 energy(sigma->0) = 1.11576238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9688662E+02 (-0.9656732E+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 = 859.33361846 -Hartree energ DENC = -2654.01566826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82262556 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01996646 eigenvalues EBANDS = -733.65441295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.76905274 eV energy without entropy = -95.78901920 energy(sigma->0) = -95.77570822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4456158E+01 (-0.4446097E+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 = 859.33361846 -Hartree energ DENC = -2654.01566826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82262556 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02649937 eigenvalues EBANDS = -738.11710362 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.22521050 eV energy without entropy = -100.25170987 energy(sigma->0) = -100.23404362 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.8715953E-01 (-0.8712984E-01) number of electron 50.0000127 magnetization augmentation part 2.6737552 magnetization Broyden mixing: rms(total) = 0.22199E+01 rms(broyden)= 0.22189E+01 rms(prec ) = 0.27317E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.33361846 -Hartree energ DENC = -2654.01566826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82262556 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02609411 eigenvalues EBANDS = -738.20385789 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.31237003 eV energy without entropy = -100.33846414 energy(sigma->0) = -100.32106807 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8641811E+01 (-0.3108892E+01) number of electron 50.0000114 magnetization augmentation part 2.1102915 magnetization Broyden mixing: rms(total) = 0.11702E+01 rms(broyden)= 0.11698E+01 rms(prec ) = 0.13030E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1642 1.1642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.33361846 -Hartree energ DENC = -2757.18163068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.59499502 PAW double counting = 3100.68558783 -3039.10177146 entropy T*S EENTRO = 0.02260504 eigenvalues EBANDS = -631.65911446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67055905 eV energy without entropy = -91.69316409 energy(sigma->0) = -91.67809406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8102453E+00 (-0.1842525E+00) number of electron 50.0000112 magnetization augmentation part 2.0220105 magnetization Broyden mixing: rms(total) = 0.48447E+00 rms(broyden)= 0.48440E+00 rms(prec ) = 0.59093E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2560 1.1470 1.3649 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.33361846 -Hartree energ DENC = -2783.31511553 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.67995560 PAW double counting = 4722.60474490 -4661.12918418 entropy T*S EENTRO = 0.02124230 eigenvalues EBANDS = -606.69072645 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86031370 eV energy without entropy = -90.88155599 energy(sigma->0) = -90.86739446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3801800E+00 (-0.5531952E-01) number of electron 50.0000112 magnetization augmentation part 2.0459833 magnetization Broyden mixing: rms(total) = 0.17002E+00 rms(broyden)= 0.17001E+00 rms(prec ) = 0.23120E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4666 2.2023 1.0987 1.0987 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.33361846 -Hartree energ DENC = -2798.02755764 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.90094014 PAW double counting = 5423.10509996 -5361.62862997 entropy T*S EENTRO = 0.02040537 eigenvalues EBANDS = -592.81916124 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48013373 eV energy without entropy = -90.50053910 energy(sigma->0) = -90.48693552 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8732244E-01 (-0.1375104E-01) number of electron 50.0000112 magnetization augmentation part 2.0491362 magnetization Broyden mixing: rms(total) = 0.42997E-01 rms(broyden)= 0.42974E-01 rms(prec ) = 0.85404E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5347 2.3970 1.1040 1.1040 1.5339 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.33361846 -Hartree energ DENC = -2814.17904677 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.94613720 PAW double counting = 5735.63714389 -5674.21764434 entropy T*S EENTRO = 0.02003805 eigenvalues EBANDS = -577.56820898 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39281129 eV energy without entropy = -90.41284933 energy(sigma->0) = -90.39949063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.5536934E-02 (-0.5003788E-02) number of electron 50.0000111 magnetization augmentation part 2.0381293 magnetization Broyden mixing: rms(total) = 0.33028E-01 rms(broyden)= 0.33013E-01 rms(prec ) = 0.54814E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5375 2.2630 2.2630 0.9195 1.1211 1.1211 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.33361846 -Hartree energ DENC = -2823.15152205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32627573 PAW double counting = 5773.15240664 -5711.74788397 entropy T*S EENTRO = 0.01968389 eigenvalues EBANDS = -568.95500425 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38727435 eV energy without entropy = -90.40695824 energy(sigma->0) = -90.39383565 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3522062E-02 (-0.7689601E-03) number of electron 50.0000111 magnetization augmentation part 2.0409257 magnetization Broyden mixing: rms(total) = 0.13017E-01 rms(broyden)= 0.13015E-01 rms(prec ) = 0.31983E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5466 2.6673 1.9566 1.0427 1.1556 1.2286 1.2286 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.33361846 -Hartree energ DENC = -2823.68855659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25338941 PAW double counting = 5717.47141265 -5656.03255852 entropy T*S EENTRO = 0.01965141 eigenvalues EBANDS = -568.38290443 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39079641 eV energy without entropy = -90.41044782 energy(sigma->0) = -90.39734688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.3225619E-02 (-0.7592493E-03) number of electron 50.0000112 magnetization augmentation part 2.0452716 magnetization Broyden mixing: rms(total) = 0.13982E-01 rms(broyden)= 0.13971E-01 rms(prec ) = 0.24280E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5123 2.6251 2.6251 0.9657 1.1351 1.1351 1.0501 1.0501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.33361846 -Hartree energ DENC = -2826.15750421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32733798 PAW double counting = 5717.55885306 -5656.10705427 entropy T*S EENTRO = 0.01942648 eigenvalues EBANDS = -566.00385074 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39402203 eV energy without entropy = -90.41344851 energy(sigma->0) = -90.40049753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 896 total energy-change (2. order) :-0.2398841E-02 (-0.2015136E-03) number of electron 50.0000112 magnetization augmentation part 2.0433550 magnetization Broyden mixing: rms(total) = 0.81841E-02 rms(broyden)= 0.81820E-02 rms(prec ) = 0.15416E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6357 3.2791 2.5230 2.0522 0.9331 1.0884 1.0884 1.0606 1.0606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.33361846 -Hartree energ DENC = -2827.07818300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31910694 PAW double counting = 5700.25706614 -5638.80361551 entropy T*S EENTRO = 0.01940379 eigenvalues EBANDS = -565.07896890 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39642087 eV energy without entropy = -90.41582466 energy(sigma->0) = -90.40288880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3195277E-02 (-0.1459360E-03) number of electron 50.0000111 magnetization augmentation part 2.0419050 magnetization Broyden mixing: rms(total) = 0.69580E-02 rms(broyden)= 0.69551E-02 rms(prec ) = 0.10352E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6933 4.2774 2.4235 2.4235 1.1451 1.1451 1.0620 0.8866 0.9384 0.9384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.33361846 -Hartree energ DENC = -2828.62168899 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36051653 PAW double counting = 5711.21668764 -5649.76368815 entropy T*S EENTRO = 0.01928449 eigenvalues EBANDS = -563.57949733 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39961615 eV energy without entropy = -90.41890065 energy(sigma->0) = -90.40604432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1887441E-02 (-0.3335702E-04) number of electron 50.0000111 magnetization augmentation part 2.0409757 magnetization Broyden mixing: rms(total) = 0.55199E-02 rms(broyden)= 0.55190E-02 rms(prec ) = 0.78681E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7712 5.0969 2.6730 2.3732 1.4289 1.0535 1.0535 1.0734 1.0734 0.9429 0.9429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.33361846 -Hartree energ DENC = -2829.13644608 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37379269 PAW double counting = 5714.68297306 -5653.23222875 entropy T*S EENTRO = 0.01923588 eigenvalues EBANDS = -563.07760004 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40150359 eV energy without entropy = -90.42073947 energy(sigma->0) = -90.40791555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1513039E-02 (-0.1084700E-03) number of electron 50.0000111 magnetization augmentation part 2.0433588 magnetization Broyden mixing: rms(total) = 0.39382E-02 rms(broyden)= 0.39324E-02 rms(prec ) = 0.54240E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8342 5.8723 2.8203 2.5763 1.7673 1.0127 1.0127 1.1298 1.1298 1.0374 0.9560 0.8619 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.33361846 -Hartree energ DENC = -2829.00862937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35449659 PAW double counting = 5707.34503515 -5645.88905839 entropy T*S EENTRO = 0.01924398 eigenvalues EBANDS = -563.19287424 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40301663 eV energy without entropy = -90.42226061 energy(sigma->0) = -90.40943129 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.7287791E-03 (-0.1448974E-04) number of electron 50.0000111 magnetization augmentation part 2.0431891 magnetization Broyden mixing: rms(total) = 0.29824E-02 rms(broyden)= 0.29822E-02 rms(prec ) = 0.37407E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8419 6.2609 2.9777 2.3689 2.2017 1.0340 1.0340 1.1641 1.1641 0.9843 0.9843 1.0029 0.9263 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.33361846 -Hartree energ DENC = -2829.09204735 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35561299 PAW double counting = 5709.78587360 -5648.33106797 entropy T*S EENTRO = 0.01925275 eigenvalues EBANDS = -563.11013908 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40374541 eV energy without entropy = -90.42299816 energy(sigma->0) = -90.41016299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3338665E-03 (-0.1128672E-04) number of electron 50.0000111 magnetization augmentation part 2.0429268 magnetization Broyden mixing: rms(total) = 0.10354E-02 rms(broyden)= 0.10337E-02 rms(prec ) = 0.14060E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9402 7.0217 3.4664 2.4049 2.4049 1.6234 1.0537 1.0537 1.1838 1.1838 1.0230 1.0230 0.8902 0.8902 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.33361846 -Hartree energ DENC = -2829.04608996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35203543 PAW double counting = 5710.70377590 -5649.24862360 entropy T*S EENTRO = 0.01923498 eigenvalues EBANDS = -563.15318169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40407928 eV energy without entropy = -90.42331426 energy(sigma->0) = -90.41049094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1620555E-03 (-0.4220698E-05) number of electron 50.0000111 magnetization augmentation part 2.0424137 magnetization Broyden mixing: rms(total) = 0.75391E-03 rms(broyden)= 0.75292E-03 rms(prec ) = 0.96119E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9335 7.2644 3.9935 2.6409 2.2164 1.6456 1.0554 1.0554 1.1657 1.1657 1.1080 1.1080 0.9690 0.8488 0.8321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.33361846 -Hartree energ DENC = -2829.09307511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35540317 PAW double counting = 5713.18347781 -5651.72919026 entropy T*S EENTRO = 0.01921918 eigenvalues EBANDS = -563.10884578 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40424133 eV energy without entropy = -90.42346052 energy(sigma->0) = -90.41064773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2981798E-04 (-0.3754503E-06) number of electron 50.0000111 magnetization augmentation part 2.0424523 magnetization Broyden mixing: rms(total) = 0.63707E-03 rms(broyden)= 0.63701E-03 rms(prec ) = 0.79578E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9444 7.5426 4.0872 2.5684 2.0918 2.0918 1.0705 1.0705 1.2890 1.2890 1.2072 1.2072 1.0192 0.9224 0.8546 0.8546 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.33361846 -Hartree energ DENC = -2829.08244167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35473753 PAW double counting = 5712.64696272 -5651.19256867 entropy T*S EENTRO = 0.01923293 eigenvalues EBANDS = -563.11896365 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40427115 eV energy without entropy = -90.42350409 energy(sigma->0) = -90.41068213 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.4617148E-04 (-0.8486645E-06) number of electron 50.0000111 magnetization augmentation part 2.0425138 magnetization Broyden mixing: rms(total) = 0.42575E-03 rms(broyden)= 0.42561E-03 rms(prec ) = 0.54841E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9519 7.6686 4.3940 2.7864 2.7864 2.1477 1.5586 1.0588 1.0588 1.0659 1.0659 1.0813 1.0813 0.8976 0.8533 0.8631 0.8631 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.33361846 -Hartree energ DENC = -2829.06856107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35439089 PAW double counting = 5711.47155911 -5650.01713285 entropy T*S EENTRO = 0.01924430 eigenvalues EBANDS = -563.13258736 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40431732 eV energy without entropy = -90.42356162 energy(sigma->0) = -90.41073209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.9308362E-05 (-0.4723841E-06) number of electron 50.0000111 magnetization augmentation part 2.0425138 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 859.33361846 -Hartree energ DENC = -2829.05967468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35394505 PAW double counting = 5711.16246758 -5649.70789610 entropy T*S EENTRO = 0.01923619 eigenvalues EBANDS = -563.14117432 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40432663 eV energy without entropy = -90.42356282 energy(sigma->0) = -90.41073869 -------------------------------------------------------------------------------------------------------- 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 -79.6820 2 -79.6930 3 -79.6353 4 -79.6434 5 -93.1082 6 -93.1158 7 -92.9803 8 -92.8320 9 -39.6439 10 -39.6143 11 -39.6368 12 -39.6474 13 -39.5651 14 -39.6467 15 -39.7726 16 -39.7681 17 -39.8267 18 -44.0512 E-fermi : -5.7914 XC(G=0): -2.6674 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2092 2.00000 2 -24.0096 2.00000 3 -23.6710 2.00000 4 -23.3369 2.00000 5 -14.0817 2.00000 6 -13.3778 2.00000 7 -12.6512 2.00000 8 -11.6152 2.00000 9 -10.5570 2.00000 10 -9.7501 2.00000 11 -9.4471 2.00000 12 -9.2938 2.00000 13 -9.0006 2.00000 14 -8.6042 2.00000 15 -8.4618 2.00000 16 -8.1835 2.00000 17 -7.9137 2.00000 18 -7.6379 2.00000 19 -7.1326 2.00000 20 -6.8305 2.00000 21 -6.7039 2.00000 22 -6.5272 2.00000 23 -6.4621 2.00002 24 -6.1520 2.02865 25 -5.9471 1.96848 26 -0.0549 0.00000 27 0.0837 0.00000 28 0.5320 0.00000 29 0.6049 0.00000 30 0.7065 0.00000 31 1.1305 0.00000 32 1.3908 0.00000 33 1.5094 0.00000 34 1.5480 0.00000 35 1.7128 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2098 2.00000 2 -24.0101 2.00000 3 -23.6714 2.00000 4 -23.3374 2.00000 5 -14.0819 2.00000 6 -13.3781 2.00000 7 -12.6517 2.00000 8 -11.6155 2.00000 9 -10.5566 2.00000 10 -9.7500 2.00000 11 -9.4497 2.00000 12 -9.2941 2.00000 13 -9.0004 2.00000 14 -8.6048 2.00000 15 -8.4617 2.00000 16 -8.1830 2.00000 17 -7.9145 2.00000 18 -7.6385 2.00000 19 -7.1353 2.00000 20 -6.8318 2.00000 21 -6.7048 2.00000 22 -6.5272 2.00000 23 -6.4653 2.00002 24 -6.1457 2.03112 25 -5.9532 1.98456 26 0.0056 0.00000 27 0.1384 0.00000 28 0.5399 0.00000 29 0.6474 0.00000 30 0.7560 0.00000 31 0.8792 0.00000 32 1.2699 0.00000 33 1.4261 0.00000 34 1.6485 0.00000 35 1.7087 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.2097 2.00000 2 -24.0100 2.00000 3 -23.6715 2.00000 4 -23.3374 2.00000 5 -14.0814 2.00000 6 -13.3779 2.00000 7 -12.6530 2.00000 8 -11.6158 2.00000 9 -10.5543 2.00000 10 -9.7507 2.00000 11 -9.4478 2.00000 12 -9.2965 2.00000 13 -9.0006 2.00000 14 -8.6039 2.00000 15 -8.4634 2.00000 16 -8.1855 2.00000 17 -7.9165 2.00000 18 -7.6369 2.00000 19 -7.1326 2.00000 20 -6.8308 2.00000 21 -6.7047 2.00000 22 -6.5318 2.00000 23 -6.4606 2.00002 24 -6.1527 2.02838 25 -5.9429 1.95648 26 -0.0342 0.00000 27 0.1278 0.00000 28 0.5063 0.00000 29 0.6226 0.00000 30 0.8773 0.00000 31 1.0119 0.00000 32 1.0677 0.00000 33 1.4540 0.00000 34 1.5798 0.00000 35 1.6643 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.2096 2.00000 2 -24.0102 2.00000 3 -23.6714 2.00000 4 -23.3374 2.00000 5 -14.0820 2.00000 6 -13.3779 2.00000 7 -12.6517 2.00000 8 -11.6159 2.00000 9 -10.5569 2.00000 10 -9.7508 2.00000 11 -9.4479 2.00000 12 -9.2949 2.00000 13 -9.0002 2.00000 14 -8.6041 2.00000 15 -8.4622 2.00000 16 -8.1845 2.00000 17 -7.9147 2.00000 18 -7.6385 2.00000 19 -7.1345 2.00000 20 -6.8288 2.00000 21 -6.7044 2.00000 22 -6.5274 2.00000 23 -6.4645 2.00002 24 -6.1529 2.02829 25 -5.9479 1.97070 26 0.0028 0.00000 27 0.1369 0.00000 28 0.5088 0.00000 29 0.6121 0.00000 30 0.7389 0.00000 31 1.0120 0.00000 32 1.2000 0.00000 33 1.4569 0.00000 34 1.5778 0.00000 35 1.6518 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.2097 2.00000 2 -24.0100 2.00000 3 -23.6714 2.00000 4 -23.3373 2.00000 5 -14.0814 2.00000 6 -13.3779 2.00000 7 -12.6530 2.00000 8 -11.6156 2.00000 9 -10.5537 2.00000 10 -9.7501 2.00000 11 -9.4499 2.00000 12 -9.2962 2.00000 13 -8.9998 2.00000 14 -8.6039 2.00000 15 -8.4631 2.00000 16 -8.1847 2.00000 17 -7.9168 2.00000 18 -7.6367 2.00000 19 -7.1347 2.00000 20 -6.8312 2.00000 21 -6.7046 2.00000 22 -6.5310 2.00000 23 -6.4629 2.00002 24 -6.1456 2.03116 25 -5.9481 1.97129 26 0.0184 0.00000 27 0.1553 0.00000 28 0.5630 0.00000 29 0.6867 0.00000 30 0.8144 0.00000 31 0.9720 0.00000 32 1.1596 0.00000 33 1.3048 0.00000 34 1.4906 0.00000 35 1.6141 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.2097 2.00000 2 -24.0100 2.00000 3 -23.6714 2.00000 4 -23.3374 2.00000 5 -14.0815 2.00000 6 -13.3777 2.00000 7 -12.6531 2.00000 8 -11.6159 2.00000 9 -10.5539 2.00000 10 -9.7509 2.00000 11 -9.4481 2.00000 12 -9.2971 2.00000 13 -8.9995 2.00000 14 -8.6032 2.00000 15 -8.4634 2.00000 16 -8.1860 2.00000 17 -7.9170 2.00000 18 -7.6367 2.00000 19 -7.1338 2.00000 20 -6.8283 2.00000 21 -6.7042 2.00000 22 -6.5314 2.00000 23 -6.4625 2.00002 24 -6.1531 2.02823 25 -5.9428 1.95626 26 -0.0014 0.00000 27 0.1666 0.00000 28 0.5415 0.00000 29 0.6551 0.00000 30 0.8154 0.00000 31 1.0252 0.00000 32 1.1395 0.00000 33 1.2621 0.00000 34 1.5254 0.00000 35 1.6501 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.2096 2.00000 2 -24.0100 2.00000 3 -23.6714 2.00000 4 -23.3375 2.00000 5 -14.0820 2.00000 6 -13.3779 2.00000 7 -12.6518 2.00000 8 -11.6157 2.00000 9 -10.5562 2.00000 10 -9.7503 2.00000 11 -9.4499 2.00000 12 -9.2946 2.00000 13 -8.9994 2.00000 14 -8.6039 2.00000 15 -8.4617 2.00000 16 -8.1836 2.00000 17 -7.9149 2.00000 18 -7.6386 2.00000 19 -7.1366 2.00000 20 -6.8295 2.00000 21 -6.7045 2.00000 22 -6.5271 2.00000 23 -6.4669 2.00002 24 -6.1458 2.03109 25 -5.9530 1.98396 26 0.0285 0.00000 27 0.1942 0.00000 28 0.5818 0.00000 29 0.6445 0.00000 30 0.7844 0.00000 31 0.9784 0.00000 32 1.2275 0.00000 33 1.3026 0.00000 34 1.4431 0.00000 35 1.6507 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.2092 2.00000 2 -24.0097 2.00000 3 -23.6711 2.00000 4 -23.3370 2.00000 5 -14.0814 2.00000 6 -13.3775 2.00000 7 -12.6529 2.00000 8 -11.6154 2.00000 9 -10.5530 2.00000 10 -9.7502 2.00000 11 -9.4499 2.00000 12 -9.2965 2.00000 13 -8.9985 2.00000 14 -8.6027 2.00000 15 -8.4626 2.00000 16 -8.1847 2.00000 17 -7.9168 2.00000 18 -7.6360 2.00000 19 -7.1354 2.00000 20 -6.8283 2.00000 21 -6.7036 2.00000 22 -6.5305 2.00000 23 -6.4643 2.00002 24 -6.1450 2.03138 25 -5.9475 1.96979 26 0.0504 0.00000 27 0.1936 0.00000 28 0.5423 0.00000 29 0.6669 0.00000 30 0.9128 0.00000 31 1.0881 0.00000 32 1.1336 0.00000 33 1.2993 0.00000 34 1.4011 0.00000 35 1.5835 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.680 -16.762 -0.038 -0.015 0.006 0.047 0.019 -0.007 -16.762 20.568 0.048 0.019 -0.008 -0.060 -0.024 0.010 -0.038 0.048 -10.248 0.023 -0.044 12.659 -0.031 0.059 -0.015 0.019 0.023 -10.258 0.068 -0.031 12.672 -0.090 0.006 -0.008 -0.044 0.068 -10.332 0.059 -0.090 12.771 0.047 -0.060 12.659 -0.031 0.059 -15.556 0.042 -0.079 0.019 -0.024 -0.031 12.672 -0.090 0.042 -15.573 0.121 -0.007 0.010 0.059 -0.090 12.771 -0.079 0.121 -15.707 total augmentation occupancy for first ion, spin component: 1 3.019 0.578 0.130 0.051 -0.020 0.052 0.021 -0.008 0.578 0.140 0.121 0.048 -0.019 0.023 0.009 -0.004 0.130 0.121 2.278 -0.045 0.088 0.284 -0.031 0.060 0.051 0.048 -0.045 2.308 -0.136 -0.031 0.299 -0.093 -0.020 -0.019 0.088 -0.136 2.446 0.060 -0.093 0.398 0.052 0.023 0.284 -0.031 0.060 0.040 -0.009 0.017 0.021 0.009 -0.031 0.299 -0.093 -0.009 0.045 -0.026 -0.008 -0.004 0.060 -0.093 0.398 0.017 -0.026 0.073 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald -30.13692 926.55931 -37.09085 -10.19676 -144.03652 -596.65967 Hartree 723.03897 1354.19869 751.83473 -40.89109 -84.97459 -429.89734 E(xc) -204.18916 -203.44650 -204.35576 0.17535 -0.14599 -0.29322 Local -1273.20101 -2832.50494 -1308.33087 63.71649 222.65097 1014.22974 n-local 16.65062 16.61048 15.96819 0.23354 -0.31437 -0.27360 augment 7.28229 6.35768 8.14086 -0.77923 0.32310 0.43674 Kinetic 749.92229 721.48043 763.17404 -12.04003 6.62286 12.19992 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.0998648 -3.2118046 -3.1266086 0.2182702 0.1254723 -0.2574386 in kB -4.9665331 -5.1458804 -5.0093815 0.3497076 0.2010289 -0.4124623 external PRESSURE = -5.0405983 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 ----------------------------------------------------------------------------------------------- -.429E+02 0.169E+03 0.506E+02 0.453E+02 -.184E+03 -.567E+02 -.243E+01 0.154E+02 0.611E+01 -.100E-03 -.135E-03 0.490E-03 -.160E+02 -.401E+02 0.128E+03 0.518E+00 0.354E+02 -.138E+03 0.155E+02 0.471E+01 0.104E+02 0.701E-03 0.334E-03 -.260E-03 0.167E+02 0.645E+02 -.159E+03 -.544E+01 -.686E+02 0.174E+03 -.113E+02 0.418E+01 -.150E+02 -.245E-04 -.589E-03 0.245E-03 0.105E+03 -.142E+03 0.512E+02 -.133E+03 0.137E+03 -.745E+02 0.285E+02 0.513E+01 0.233E+02 -.642E-03 0.593E-03 -.863E-04 0.100E+03 0.142E+03 -.268E+01 -.103E+03 -.145E+03 0.239E+01 0.266E+01 0.228E+01 0.248E+00 -.108E-02 -.310E-03 0.100E-02 -.159E+03 0.600E+02 0.315E+02 0.163E+03 -.608E+02 -.315E+02 -.386E+01 0.792E+00 -.559E-02 0.119E-02 0.314E-03 -.231E-03 0.861E+02 -.465E+02 -.141E+03 -.880E+02 0.483E+02 0.144E+03 0.186E+01 -.184E+01 -.250E+01 -.917E-04 0.444E-03 -.418E-03 -.439E+02 -.142E+03 0.476E+02 0.446E+02 0.146E+03 -.478E+02 -.787E+00 -.319E+01 0.160E+00 0.591E-04 0.454E-03 -.581E-04 0.561E+01 0.445E+02 -.234E+02 -.542E+01 -.472E+02 0.250E+02 -.190E+00 0.273E+01 -.159E+01 -.910E-04 -.956E-04 0.849E-04 0.440E+02 0.162E+02 0.267E+02 -.464E+02 -.161E+02 -.286E+02 0.248E+01 -.410E-01 0.191E+01 -.899E-04 -.557E-04 0.963E-04 -.303E+02 0.276E+02 0.355E+02 0.317E+02 -.292E+02 -.379E+02 -.130E+01 0.167E+01 0.240E+01 0.906E-04 -.678E-04 -.640E-04 -.441E+02 -.207E+00 -.274E+02 0.462E+02 0.800E+00 0.297E+02 -.206E+01 -.590E+00 -.229E+01 0.103E-03 -.481E-05 0.572E-04 0.489E+02 -.319E+00 -.182E+02 -.521E+02 -.660E-01 0.185E+02 0.317E+01 0.329E+00 -.327E+00 -.583E-04 0.992E-05 0.893E-05 -.954E+01 -.188E+02 -.453E+02 0.109E+02 0.198E+02 0.479E+02 -.141E+01 -.103E+01 -.263E+01 0.631E-06 0.653E-04 0.561E-04 0.241E+02 -.289E+02 0.222E+02 -.267E+02 0.301E+02 -.231E+02 0.266E+01 -.135E+01 0.894E+00 0.342E-05 0.815E-04 -.717E-05 -.303E+02 -.199E+02 0.284E+02 0.325E+02 0.206E+02 -.304E+02 -.226E+01 -.688E+00 0.204E+01 0.534E-05 0.655E-04 -.348E-04 -.216E+02 -.285E+02 -.248E+02 0.224E+02 0.296E+02 0.275E+02 -.845E+00 -.108E+01 -.270E+01 -.131E-05 0.875E-04 0.457E-04 -.574E+02 -.779E+02 -.708E+00 0.639E+02 0.837E+02 0.367E+00 -.628E+01 -.566E+01 0.398E+00 -.485E-03 -.289E-03 0.422E-04 ----------------------------------------------------------------------------------------------- -.241E+02 -.217E+02 -.209E+02 -.995E-13 -.142E-13 -.286E-13 0.241E+02 0.217E+02 0.209E+02 -.518E-03 0.903E-03 0.971E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64011 2.53156 4.90320 -0.005072 0.002624 -0.009043 5.29086 4.85624 3.70013 0.008024 -0.027884 -0.007811 3.19159 3.61645 6.91214 -0.020943 0.056836 0.002740 2.67541 6.15843 6.01812 -0.185165 -0.096539 -0.013796 3.28435 2.39614 5.81789 0.005503 -0.041994 -0.037850 5.86447 3.43829 4.29997 -0.053171 -0.014644 -0.006172 2.51331 5.07879 7.25973 -0.007178 0.011529 -0.036977 5.50549 6.48720 3.62299 -0.050294 0.045021 -0.010496 3.37414 1.10912 6.56399 0.004158 0.064146 -0.020872 2.09631 2.41834 4.91236 0.045893 0.013537 0.044921 6.47356 2.66330 3.18876 0.012578 0.000326 0.006099 6.84487 3.72670 5.38705 -0.002437 0.004975 -0.007825 1.04697 4.91360 7.41617 -0.017666 -0.054438 0.036436 3.18386 5.57156 8.49516 -0.005215 0.003556 -0.012635 4.22899 7.13860 3.19797 0.058693 -0.083157 0.020441 6.58508 6.81418 2.65036 0.023944 0.024821 -0.028443 5.89736 7.01606 4.96823 -0.028479 0.005612 0.023948 3.40412 6.79063 5.99636 0.216829 0.085673 0.057337 ----------------------------------------------------------------------------------- total drift: 0.010707 -0.019484 0.013878 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4043266304 eV energy without entropy= -90.4235628160 energy(sigma->0) = -90.41073869 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.979 0.005 4.218 2 1.234 2.973 0.005 4.212 3 1.237 2.972 0.005 4.213 4 1.243 2.952 0.010 4.205 5 0.670 0.955 0.307 1.932 6 0.670 0.957 0.308 1.936 7 0.674 0.960 0.299 1.933 8 0.686 0.979 0.204 1.869 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.74 1.14 26.05 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 160.358 User time (sec): 159.542 System time (sec): 0.816 Elapsed time (sec): 160.524 Maximum memory used (kb): 889476. Average memory used (kb): N/A Minor page faults: 131565 Major page faults: 0 Voluntary context switches: 3389