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 09:06:17 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 0.480 0.209 0.503- 5 1.64 6 1.65 2 0.580 0.452 0.431- 6 1.63 8 1.64 3 0.314 0.354 0.663- 7 1.64 5 1.65 4 0.350 0.573 0.503- 8 1.65 7 1.66 5 0.338 0.211 0.586- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.613 0.294 0.455- 11 1.48 12 1.48 2 1.63 1 1.65 7 0.290 0.516 0.647- 13 1.49 14 1.49 3 1.64 4 1.66 8 0.497 0.593 0.430- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.341 0.106 0.692- 5 1.49 10 0.229 0.187 0.487- 5 1.49 11 0.662 0.237 0.327- 6 1.48 12 0.715 0.281 0.562- 6 1.48 13 0.144 0.542 0.648- 7 1.49 14 0.361 0.584 0.759- 7 1.49 15 0.338 0.925 0.496- 18 0.75 16 0.470 0.636 0.291- 8 1.48 17 0.579 0.694 0.504- 8 1.49 18 0.308 0.879 0.547- 15 0.75 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) 0.479754090 0.209094000 0.502637600 0.579605300 0.451698250 0.430748990 0.314285270 0.354406040 0.663075700 0.350294440 0.573056080 0.503369540 0.338349630 0.210714250 0.585653590 0.613000680 0.293816650 0.455124600 0.289918250 0.515984860 0.646919770 0.496787490 0.592908190 0.430392050 0.341420910 0.106379700 0.692231830 0.229212950 0.186772550 0.486505500 0.661883540 0.237429060 0.326844650 0.715049790 0.280959050 0.562197080 0.143611950 0.541728430 0.648104640 0.361397190 0.583741960 0.758827560 0.338475230 0.924571540 0.496169580 0.470396100 0.636271320 0.291262510 0.578809330 0.693933320 0.503817580 0.307833630 0.879052620 0.547174930 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) 0.47975409 0.20909400 0.50263760 0.57960530 0.45169825 0.43074899 0.31428527 0.35440604 0.66307570 0.35029444 0.57305608 0.50336954 0.33834963 0.21071425 0.58565359 0.61300068 0.29381665 0.45512460 0.28991825 0.51598486 0.64691977 0.49678749 0.59290819 0.43039205 0.34142091 0.10637970 0.69223183 0.22921295 0.18677255 0.48650550 0.66188354 0.23742906 0.32684465 0.71504979 0.28095905 0.56219708 0.14361195 0.54172843 0.64810464 0.36139719 0.58374196 0.75882756 0.33847523 0.92457154 0.49616958 0.47039610 0.63627132 0.29126251 0.57880933 0.69393332 0.50381758 0.30783363 0.87905262 0.54717493 position of ions in cartesian coordinates (Angst): 4.79754090 2.09094000 5.02637600 5.79605300 4.51698250 4.30748990 3.14285270 3.54406040 6.63075700 3.50294440 5.73056080 5.03369540 3.38349630 2.10714250 5.85653590 6.13000680 2.93816650 4.55124600 2.89918250 5.15984860 6.46919770 4.96787490 5.92908190 4.30392050 3.41420910 1.06379700 6.92231830 2.29212950 1.86772550 4.86505500 6.61883540 2.37429060 3.26844650 7.15049790 2.80959050 5.62197080 1.43611950 5.41728430 6.48104640 3.61397190 5.83741960 7.58827560 3.38475230 9.24571540 4.96169580 4.70396100 6.36271320 2.91262510 5.78809330 6.93933320 5.03817580 3.07833630 8.79052620 5.47174930 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1338 Maximum index for augmentation-charges 4064 (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) : 0.3713261E+03 (-0.1432082E+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 = 1082.40107118 -Hartree energ DENC = -2873.99058464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09585322 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01542961 eigenvalues EBANDS = -269.92052473 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.32606263 eV energy without entropy = 371.31063302 energy(sigma->0) = 371.32091943 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 863 total energy-change (2. order) :-0.3676863E+03 (-0.3564007E+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 = 1082.40107118 -Hartree energ DENC = -2873.99058464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09585322 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00649913 eigenvalues EBANDS = -637.59789220 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.63976467 eV energy without entropy = 3.63326554 energy(sigma->0) = 3.63759829 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.1000048E+03 (-0.9969342E+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 = 1082.40107118 -Hartree energ DENC = -2873.99058464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09585322 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01418167 eigenvalues EBANDS = -737.61036909 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.36502968 eV energy without entropy = -96.37921135 energy(sigma->0) = -96.36975690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4800795E+01 (-0.4788781E+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 = 1082.40107118 -Hartree energ DENC = -2873.99058464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09585322 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01679507 eigenvalues EBANDS = -742.41377752 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.16582470 eV energy without entropy = -101.18261977 energy(sigma->0) = -101.17142306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9574183E-01 (-0.9569819E-01) number of electron 50.0000099 magnetization augmentation part 2.7006290 magnetization Broyden mixing: rms(total) = 0.22665E+01 rms(broyden)= 0.22656E+01 rms(prec ) = 0.27690E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1082.40107118 -Hartree energ DENC = -2873.99058464 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09585322 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01653521 eigenvalues EBANDS = -742.50925949 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.26156653 eV energy without entropy = -101.27810174 energy(sigma->0) = -101.26707827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8638684E+01 (-0.3094353E+01) number of electron 50.0000083 magnetization augmentation part 2.1321291 magnetization Broyden mixing: rms(total) = 0.11862E+01 rms(broyden)= 0.11859E+01 rms(prec ) = 0.13183E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1896 1.1896 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1082.40107118 -Hartree energ DENC = -2975.64968094 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91705016 PAW double counting = 3152.18977365 -3090.57841599 entropy T*S EENTRO = 0.01787186 eigenvalues EBANDS = -637.55570342 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.62288230 eV energy without entropy = -92.64075416 energy(sigma->0) = -92.62883959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8589132E+00 (-0.1703974E+00) number of electron 50.0000081 magnetization augmentation part 2.0464187 magnetization Broyden mixing: rms(total) = 0.47970E+00 rms(broyden)= 0.47963E+00 rms(prec ) = 0.58335E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2781 1.1134 1.4428 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1082.40107118 -Hartree energ DENC = -3001.90704445 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08509809 PAW double counting = 4857.01942839 -4795.53314674 entropy T*S EENTRO = 0.01536194 eigenvalues EBANDS = -612.47988868 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.76396907 eV energy without entropy = -91.77933101 energy(sigma->0) = -91.76908971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.3753827E+00 (-0.5466439E-01) number of electron 50.0000082 magnetization augmentation part 2.0657276 magnetization Broyden mixing: rms(total) = 0.16160E+00 rms(broyden)= 0.16159E+00 rms(prec ) = 0.22074E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4715 2.1909 1.1118 1.1118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1082.40107118 -Hartree energ DENC = -3017.46897562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.38575839 PAW double counting = 5627.04611133 -5565.57149011 entropy T*S EENTRO = 0.01370193 eigenvalues EBANDS = -597.82991465 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.38858635 eV energy without entropy = -91.40228828 energy(sigma->0) = -91.39315366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8232031E-01 (-0.1275710E-01) number of electron 50.0000082 magnetization augmentation part 2.0671392 magnetization Broyden mixing: rms(total) = 0.42157E-01 rms(broyden)= 0.42137E-01 rms(prec ) = 0.85295E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5861 2.4616 1.0940 1.0940 1.6947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1082.40107118 -Hartree energ DENC = -3033.19082121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38524759 PAW double counting = 5922.96311033 -5861.54386145 entropy T*S EENTRO = 0.01355075 eigenvalues EBANDS = -582.96971441 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30626603 eV energy without entropy = -91.31981678 energy(sigma->0) = -91.31078295 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) : 0.9108164E-02 (-0.4361576E-02) number of electron 50.0000082 magnetization augmentation part 2.0570630 magnetization Broyden mixing: rms(total) = 0.29716E-01 rms(broyden)= 0.29705E-01 rms(prec ) = 0.52697E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6547 2.4986 2.4986 0.9561 1.1601 1.1601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1082.40107118 -Hartree energ DENC = -3043.19655053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77781239 PAW double counting = 5938.23269991 -5876.82665608 entropy T*S EENTRO = 0.01388037 eigenvalues EBANDS = -573.33456631 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.29715787 eV energy without entropy = -91.31103824 energy(sigma->0) = -91.30178466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4887301E-02 (-0.1322469E-02) number of electron 50.0000082 magnetization augmentation part 2.0646041 magnetization Broyden mixing: rms(total) = 0.15377E-01 rms(broyden)= 0.15368E-01 rms(prec ) = 0.30334E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6771 2.8286 1.9987 1.9987 0.9456 1.1453 1.1453 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1082.40107118 -Hartree energ DENC = -3044.41346295 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67582767 PAW double counting = 5852.21770710 -5790.76388717 entropy T*S EENTRO = 0.01389179 eigenvalues EBANDS = -572.06834398 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30204517 eV energy without entropy = -91.31593696 energy(sigma->0) = -91.30667577 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.3104788E-02 (-0.2888623E-03) number of electron 50.0000082 magnetization augmentation part 2.0644330 magnetization Broyden mixing: rms(total) = 0.10536E-01 rms(broyden)= 0.10536E-01 rms(prec ) = 0.18710E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8182 3.7671 2.5365 2.1188 1.1585 1.1585 0.9433 1.0444 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1082.40107118 -Hartree energ DENC = -3047.50102302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78430773 PAW double counting = 5876.94342836 -5815.48845335 entropy T*S EENTRO = 0.01384511 eigenvalues EBANDS = -569.09347716 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30514996 eV energy without entropy = -91.31899507 energy(sigma->0) = -91.30976499 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 665 total energy-change (2. order) :-0.3737748E-02 (-0.1957713E-03) number of electron 50.0000082 magnetization augmentation part 2.0614774 magnetization Broyden mixing: rms(total) = 0.48087E-02 rms(broyden)= 0.48043E-02 rms(prec ) = 0.89246E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8283 4.1201 2.3603 2.3603 0.9476 1.3300 1.1649 1.1716 1.1716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1082.40107118 -Hartree energ DENC = -3049.26760070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80629011 PAW double counting = 5878.13551320 -5816.68254685 entropy T*S EENTRO = 0.01390911 eigenvalues EBANDS = -567.35067495 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.30888771 eV energy without entropy = -91.32279681 energy(sigma->0) = -91.31352407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3386494E-02 (-0.7838715E-04) number of electron 50.0000082 magnetization augmentation part 2.0627824 magnetization Broyden mixing: rms(total) = 0.31134E-02 rms(broyden)= 0.31112E-02 rms(prec ) = 0.53631E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9527 5.6429 2.6739 2.3677 1.7303 1.1072 1.1072 0.9158 1.0148 1.0148 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1082.40107118 -Hartree energ DENC = -3049.55655074 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79671881 PAW double counting = 5878.98022836 -5817.52538524 entropy T*S EENTRO = 0.01399243 eigenvalues EBANDS = -567.05750019 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31227420 eV energy without entropy = -91.32626663 energy(sigma->0) = -91.31693834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1306096E-02 (-0.1982378E-04) number of electron 50.0000082 magnetization augmentation part 2.0620462 magnetization Broyden mixing: rms(total) = 0.25939E-02 rms(broyden)= 0.25931E-02 rms(prec ) = 0.39695E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8946 5.8687 2.7161 2.0265 2.0265 1.1346 1.1346 0.9338 0.9338 1.0856 1.0856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1082.40107118 -Hartree energ DENC = -3049.82246070 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80356335 PAW double counting = 5882.14497590 -5820.69303050 entropy T*S EENTRO = 0.01398281 eigenvalues EBANDS = -566.79683353 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31358030 eV energy without entropy = -91.32756310 energy(sigma->0) = -91.31824123 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) :-0.9574068E-03 (-0.2451652E-04) number of electron 50.0000082 magnetization augmentation part 2.0622361 magnetization Broyden mixing: rms(total) = 0.18243E-02 rms(broyden)= 0.18225E-02 rms(prec ) = 0.27639E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9891 6.8095 3.1408 2.4988 2.0151 1.1564 1.1564 1.1405 0.9566 0.9954 1.0054 1.0054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1082.40107118 -Hartree energ DENC = -3049.72564415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79487381 PAW double counting = 5877.98763317 -5816.53393345 entropy T*S EENTRO = 0.01392546 eigenvalues EBANDS = -566.88761491 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31453770 eV energy without entropy = -91.32846316 energy(sigma->0) = -91.31917952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.5803011E-03 (-0.5908625E-05) number of electron 50.0000082 magnetization augmentation part 2.0622538 magnetization Broyden mixing: rms(total) = 0.13872E-02 rms(broyden)= 0.13870E-02 rms(prec ) = 0.18597E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9558 7.0569 3.3134 2.5218 2.1393 1.5042 1.1389 1.1389 0.9082 0.9507 0.9507 0.9232 0.9232 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1082.40107118 -Hartree energ DENC = -3049.74460552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79501639 PAW double counting = 5879.10458429 -5817.65124471 entropy T*S EENTRO = 0.01394233 eigenvalues EBANDS = -566.86903316 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31511800 eV energy without entropy = -91.32906034 energy(sigma->0) = -91.31976545 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.1706390E-03 (-0.2598264E-05) number of electron 50.0000082 magnetization augmentation part 2.0623948 magnetization Broyden mixing: rms(total) = 0.84715E-03 rms(broyden)= 0.84679E-03 rms(prec ) = 0.11427E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0306 7.3018 3.9719 2.4617 2.4617 1.7952 1.1643 1.1643 1.1061 1.1061 0.9429 0.9429 0.9897 0.9897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1082.40107118 -Hartree energ DENC = -3049.70688221 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79279201 PAW double counting = 5877.78503782 -5816.33111018 entropy T*S EENTRO = 0.01395090 eigenvalues EBANDS = -566.90529935 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31528864 eV energy without entropy = -91.32923954 energy(sigma->0) = -91.31993894 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 494 total energy-change (2. order) :-0.1753636E-03 (-0.2504602E-05) number of electron 50.0000082 magnetization augmentation part 2.0622096 magnetization Broyden mixing: rms(total) = 0.23839E-03 rms(broyden)= 0.23757E-03 rms(prec ) = 0.36212E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0171 7.6018 4.3696 2.6728 2.3725 1.9525 0.9959 0.9959 1.1634 1.1634 1.0947 1.0947 0.9664 0.8982 0.8982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1082.40107118 -Hartree energ DENC = -3049.70792185 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79346473 PAW double counting = 5878.09307871 -5816.63949583 entropy T*S EENTRO = 0.01395878 eigenvalues EBANDS = -566.90477092 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31546401 eV energy without entropy = -91.32942279 energy(sigma->0) = -91.32011693 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2873090E-04 (-0.2920221E-06) number of electron 50.0000082 magnetization augmentation part 2.0621764 magnetization Broyden mixing: rms(total) = 0.21783E-03 rms(broyden)= 0.21778E-03 rms(prec ) = 0.30515E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0103 7.6791 4.4268 2.5172 2.5172 2.0703 1.3791 1.3791 1.0102 1.0102 1.1707 1.1707 1.0244 0.9394 0.9303 0.9303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1082.40107118 -Hartree energ DENC = -3049.70944577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79378766 PAW double counting = 5878.31327804 -5816.85973717 entropy T*S EENTRO = 0.01395633 eigenvalues EBANDS = -566.90355421 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31549274 eV energy without entropy = -91.32944907 energy(sigma->0) = -91.32014485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 403 total energy-change (2. order) :-0.2595980E-04 (-0.3564767E-06) number of electron 50.0000082 magnetization augmentation part 2.0621683 magnetization Broyden mixing: rms(total) = 0.12743E-03 rms(broyden)= 0.12728E-03 rms(prec ) = 0.17373E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0378 7.9084 4.8895 2.9142 2.6703 1.9092 1.9092 1.0230 1.0230 1.1906 1.1906 1.1411 1.1411 0.9465 0.9465 0.9009 0.9009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1082.40107118 -Hartree energ DENC = -3049.70774720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79380366 PAW double counting = 5878.07886083 -5816.62534541 entropy T*S EENTRO = 0.01395148 eigenvalues EBANDS = -566.90526442 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31551870 eV energy without entropy = -91.32947018 energy(sigma->0) = -91.32016919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.4580966E-05 (-0.9239640E-07) number of electron 50.0000082 magnetization augmentation part 2.0621683 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1082.40107118 -Hartree energ DENC = -3049.70490288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79356270 PAW double counting = 5878.01949515 -5816.56595789 entropy T*S EENTRO = 0.01395241 eigenvalues EBANDS = -566.90789514 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.31552328 eV energy without entropy = -91.32947569 energy(sigma->0) = -91.32017408 -------------------------------------------------------------------------------------------------------- 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 -79.7099 2 -79.7916 3 -79.7172 4 -79.6975 5 -93.1352 6 -93.1565 7 -93.1734 8 -93.1614 9 -39.5963 10 -39.6136 11 -39.6625 12 -39.6349 13 -39.7359 14 -39.6972 15 -40.5224 16 -39.7216 17 -39.6267 18 -40.5173 E-fermi : -5.6805 XC(G=0): -2.5850 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3219 2.00000 2 -23.8176 2.00000 3 -23.7732 2.00000 4 -23.2543 2.00000 5 -14.3090 2.00000 6 -13.1826 2.00000 7 -12.9738 2.00000 8 -11.1002 2.00000 9 -10.2899 2.00000 10 -9.5901 2.00000 11 -9.3177 2.00000 12 -9.2773 2.00000 13 -9.1866 2.00000 14 -9.0141 2.00000 15 -8.7277 2.00000 16 -8.6567 2.00000 17 -8.1481 2.00000 18 -7.6066 2.00000 19 -7.5120 2.00000 20 -7.2713 2.00000 21 -7.0719 2.00000 22 -6.8614 2.00000 23 -6.1789 2.00240 24 -6.1538 2.00411 25 -5.8432 1.98676 26 0.1653 0.00000 27 0.3608 0.00000 28 0.5439 0.00000 29 0.5822 0.00000 30 0.8094 0.00000 31 1.2464 0.00000 32 1.3671 0.00000 33 1.5104 0.00000 34 1.5773 0.00000 35 1.8287 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3224 2.00000 2 -23.8181 2.00000 3 -23.7735 2.00000 4 -23.2547 2.00000 5 -14.3093 2.00000 6 -13.1829 2.00000 7 -12.9743 2.00000 8 -11.1008 2.00000 9 -10.2883 2.00000 10 -9.5916 2.00000 11 -9.3182 2.00000 12 -9.2782 2.00000 13 -9.1880 2.00000 14 -9.0146 2.00000 15 -8.7269 2.00000 16 -8.6579 2.00000 17 -8.1483 2.00000 18 -7.6078 2.00000 19 -7.5132 2.00000 20 -7.2720 2.00000 21 -7.0728 2.00000 22 -6.8624 2.00000 23 -6.1785 2.00242 24 -6.1524 2.00424 25 -5.8491 2.00046 26 0.3131 0.00000 27 0.3144 0.00000 28 0.5395 0.00000 29 0.7578 0.00000 30 0.7742 0.00000 31 0.9298 0.00000 32 1.3566 0.00000 33 1.4766 0.00000 34 1.5411 0.00000 35 1.7778 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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-3532.89876 -554.36004 195.53702 238.31908 1090.37081 n-local 14.85580 13.74057 15.24800 0.03380 0.08111 0.80297 augment 7.54889 6.98165 8.03818 0.08164 0.23621 0.72616 Kinetic 748.14781 730.36293 762.06164 1.70413 8.13733 22.40124 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.0776400 -2.7614076 -3.4917354 -0.4642288 0.4054321 0.0385699 in kB -4.9309251 -4.4242646 -5.5943793 -0.7437769 0.6495741 0.0617959 external PRESSURE = -4.9831897 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 ----------------------------------------------------------------------------------------------- -.462E+02 0.184E+03 0.491E+02 0.483E+02 -.200E+03 -.564E+02 -.198E+01 0.167E+02 0.713E+01 0.451E-04 -.318E-03 -.127E-03 -.163E+03 -.533E+02 0.967E+02 0.173E+03 0.570E+02 -.102E+03 -.988E+01 -.359E+01 0.489E+01 0.353E-03 0.158E-03 -.249E-03 0.943E+02 0.446E+02 -.183E+03 -.942E+02 -.489E+02 0.202E+03 -.174E-02 0.422E+01 -.186E+02 -.256E-03 -.461E-04 0.434E-03 0.126E+03 -.141E+03 0.702E+02 -.143E+03 0.147E+03 -.834E+02 0.169E+02 -.705E+01 0.134E+02 0.265E-04 0.300E-03 0.215E-04 0.105E+03 0.140E+03 -.296E+02 -.108E+03 -.142E+03 0.297E+02 0.219E+01 0.267E+01 0.600E-01 -.215E-03 -.260E-03 0.844E-04 -.165E+03 0.803E+02 0.425E+02 0.168E+03 -.818E+02 -.428E+02 -.363E+01 0.125E+01 0.351E+00 0.103E-03 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0.251071 3.38350 2.10714 5.85654 -0.190222 -0.026017 0.188710 6.13001 2.93817 4.55125 -0.054022 -0.251945 0.038567 2.89918 5.15985 6.46920 0.070907 0.101596 -0.165156 4.96787 5.92908 4.30392 0.011172 0.099377 0.116265 3.41421 1.06380 6.92232 0.033771 0.105322 -0.109122 2.29213 1.86773 4.86505 0.023196 0.024008 0.087611 6.61884 2.37429 3.26845 -0.037679 -0.062125 -0.022618 7.15050 2.80959 5.62197 0.069015 0.064447 0.043847 1.43612 5.41728 6.48105 0.013122 0.063758 -0.024117 3.61397 5.83742 7.58828 -0.051908 -0.022797 0.008909 3.38475 9.24572 4.96170 0.024269 -0.011644 -0.073779 4.70396 6.36271 2.91263 -0.004486 -0.026319 -0.084066 5.78809 6.93933 5.03818 -0.071667 -0.065584 -0.003192 3.07834 8.79053 5.47175 -0.019824 -0.044521 0.014731 ----------------------------------------------------------------------------------- total drift: -0.015522 -0.028242 -0.026621 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3155232783 eV energy without entropy= -91.3294756870 energy(sigma->0) = -91.32017408 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.974 0.005 4.214 2 1.232 2.989 0.004 4.224 3 1.236 2.972 0.005 4.213 4 1.239 2.960 0.005 4.205 5 0.672 0.950 0.305 1.927 6 0.671 0.956 0.310 1.937 7 0.673 0.953 0.300 1.926 8 0.672 0.956 0.307 1.935 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.152 11 0.153 0.001 0.000 0.153 12 0.153 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.158 0.001 0.000 0.159 16 0.153 0.001 0.000 0.153 17 0.151 0.001 0.000 0.152 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.72 1.24 26.12 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.507 User time (sec): 157.643 System time (sec): 0.864 Elapsed time (sec): 158.677 Maximum memory used (kb): 891472. Average memory used (kb): N/A Minor page faults: 155241 Major page faults: 0 Voluntary context switches: 3644