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 03:28:59 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 0.247 0.486- 6 1.63 5 1.64 2 0.533 0.497 0.412- 6 1.65 8 1.66 3 0.305 0.353 0.678- 5 1.63 7 1.65 4 0.307 0.593 0.573- 18 0.97 7 1.63 5 0.326 0.230 0.573- 9 1.48 10 1.49 3 1.63 1 1.64 6 0.588 0.344 0.443- 11 1.48 12 1.49 1 1.63 2 1.65 7 0.261 0.510 0.706- 14 1.48 13 1.50 4 1.63 3 1.65 8 0.550 0.661 0.401- 15 1.48 17 1.51 16 1.52 2 1.66 9 0.336 0.104 0.652- 5 1.48 10 0.215 0.221 0.475- 5 1.49 11 0.647 0.288 0.320- 6 1.48 12 0.691 0.348 0.550- 6 1.49 13 0.113 0.522 0.727- 7 1.50 14 0.343 0.555 0.821- 7 1.48 15 0.421 0.733 0.412- 8 1.48 16 0.605 0.691 0.263- 8 1.52 17 0.646 0.711 0.506- 8 1.51 18 0.259 0.666 0.532- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.463944720 0.246823600 0.486036800 0.532855950 0.496738020 0.412134080 0.305417180 0.353019200 0.678179920 0.307401540 0.592578050 0.572736200 0.326121470 0.229508200 0.573315850 0.587630330 0.344037610 0.443008150 0.260846940 0.509605880 0.705680220 0.549701380 0.661418270 0.401060680 0.335744110 0.104354190 0.652498900 0.214843540 0.221298660 0.474661920 0.647085680 0.287563670 0.320273370 0.691450500 0.348127310 0.549501130 0.113083900 0.522213930 0.727177660 0.343040510 0.554513390 0.820715570 0.421055270 0.733450820 0.412435210 0.605019440 0.690595980 0.262944980 0.645728370 0.710766260 0.506499960 0.259115210 0.665904810 0.532197470 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) 0.46394472 0.24682360 0.48603680 0.53285595 0.49673802 0.41213408 0.30541718 0.35301920 0.67817992 0.30740154 0.59257805 0.57273620 0.32612147 0.22950820 0.57331585 0.58763033 0.34403761 0.44300815 0.26084694 0.50960588 0.70568022 0.54970138 0.66141827 0.40106068 0.33574411 0.10435419 0.65249890 0.21484354 0.22129866 0.47466192 0.64708568 0.28756367 0.32027337 0.69145050 0.34812731 0.54950113 0.11308390 0.52221393 0.72717766 0.34304051 0.55451339 0.82071557 0.42105527 0.73345082 0.41243521 0.60501944 0.69059598 0.26294498 0.64572837 0.71076626 0.50649996 0.25911521 0.66590481 0.53219747 position of ions in cartesian coordinates (Angst): 4.63944720 2.46823600 4.86036800 5.32855950 4.96738020 4.12134080 3.05417180 3.53019200 6.78179920 3.07401540 5.92578050 5.72736200 3.26121470 2.29508200 5.73315850 5.87630330 3.44037610 4.43008150 2.60846940 5.09605880 7.05680220 5.49701380 6.61418270 4.01060680 3.35744110 1.04354190 6.52498900 2.14843540 2.21298660 4.74661920 6.47085680 2.87563670 3.20273370 6.91450500 3.48127310 5.49501130 1.13083900 5.22213930 7.27177660 3.43040510 5.54513390 8.20715570 4.21055270 7.33450820 4.12435210 6.05019440 6.90595980 2.62944980 6.45728370 7.10766260 5.06499960 2.59115210 6.65904810 5.32197470 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1343 Maximum index for augmentation-charges 4066 (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 : 640 total energy-change (2. order) : 0.3641437E+03 (-0.1435171E+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 = 978.98903224 -Hartree energ DENC = -2772.73621679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96903284 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01003292 eigenvalues EBANDS = -274.79296347 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.14366989 eV energy without entropy = 364.15370281 energy(sigma->0) = 364.14701420 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3629610E+03 (-0.3500647E+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 = 978.98903224 -Hartree energ DENC = -2772.73621679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96903284 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00927325 eigenvalues EBANDS = -637.77331901 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.18262052 eV energy without entropy = 1.17334727 energy(sigma->0) = 1.17952944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.9693336E+02 (-0.9660755E+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 = 978.98903224 -Hartree energ DENC = -2772.73621679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96903284 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02327816 eigenvalues EBANDS = -734.72068647 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.75074203 eV energy without entropy = -95.77402019 energy(sigma->0) = -95.75850142 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4364745E+01 (-0.4353734E+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 = 978.98903224 -Hartree energ DENC = -2772.73621679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96903284 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02939085 eigenvalues EBANDS = -739.09154370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.11548657 eV energy without entropy = -100.14487742 energy(sigma->0) = -100.12528352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8312341E-01 (-0.8309246E-01) number of electron 49.9999887 magnetization augmentation part 2.6831568 magnetization Broyden mixing: rms(total) = 0.22275E+01 rms(broyden)= 0.22264E+01 rms(prec ) = 0.27407E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.98903224 -Hartree energ DENC = -2772.73621679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.96903284 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02884249 eigenvalues EBANDS = -739.17411874 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19860998 eV energy without entropy = -100.22745246 energy(sigma->0) = -100.20822414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8662842E+01 (-0.3074254E+01) number of electron 49.9999904 magnetization augmentation part 2.1222248 magnetization Broyden mixing: rms(total) = 0.11621E+01 rms(broyden)= 0.11618E+01 rms(prec ) = 0.12991E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1732 1.1732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.98903224 -Hartree energ DENC = -2876.75460846 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.68140090 PAW double counting = 3107.50005309 -3045.92994659 entropy T*S EENTRO = 0.02966008 eigenvalues EBANDS = -631.68651008 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.53576763 eV energy without entropy = -91.56542771 energy(sigma->0) = -91.54565432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8508417E+00 (-0.1815383E+00) number of electron 49.9999907 magnetization augmentation part 2.0349840 magnetization Broyden mixing: rms(total) = 0.48256E+00 rms(broyden)= 0.48249E+00 rms(prec ) = 0.59203E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2721 1.1357 1.4085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.98903224 -Hartree energ DENC = -2904.04823716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.78986624 PAW double counting = 4727.91577767 -4666.47018134 entropy T*S EENTRO = 0.02907024 eigenvalues EBANDS = -605.52540502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.68492593 eV energy without entropy = -90.71399617 energy(sigma->0) = -90.69461601 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4027330E+00 (-0.5578802E-01) number of electron 49.9999906 magnetization augmentation part 2.0563183 magnetization Broyden mixing: rms(total) = 0.16484E+00 rms(broyden)= 0.16482E+00 rms(prec ) = 0.23119E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4601 2.1690 1.1056 1.1056 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.98903224 -Hartree energ DENC = -2920.10781874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.05580975 PAW double counting = 5458.71472334 -5397.27727849 entropy T*S EENTRO = 0.02865311 eigenvalues EBANDS = -590.32046533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28219293 eV energy without entropy = -90.31084604 energy(sigma->0) = -90.29174396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9678806E-01 (-0.1315286E-01) number of electron 49.9999906 magnetization augmentation part 2.0599271 magnetization Broyden mixing: rms(total) = 0.43789E-01 rms(broyden)= 0.43766E-01 rms(prec ) = 0.91856E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4680 2.3476 1.1200 1.1200 1.2845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.98903224 -Hartree energ DENC = -2936.40589165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.05624267 PAW double counting = 5744.90382382 -5683.51845998 entropy T*S EENTRO = 0.02818000 eigenvalues EBANDS = -574.87348316 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18540487 eV energy without entropy = -90.21358487 energy(sigma->0) = -90.19479820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8776855E-02 (-0.4083181E-02) number of electron 49.9999906 magnetization augmentation part 2.0504030 magnetization Broyden mixing: rms(total) = 0.33630E-01 rms(broyden)= 0.33618E-01 rms(prec ) = 0.62373E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5693 2.2467 2.2467 0.9692 1.1918 1.1918 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.98903224 -Hartree energ DENC = -2944.33413698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38810760 PAW double counting = 5780.14299159 -5718.77082530 entropy T*S EENTRO = 0.02841751 eigenvalues EBANDS = -567.25536586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.17662801 eV energy without entropy = -90.20504552 energy(sigma->0) = -90.18610052 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.6580954E-02 (-0.2137167E-02) number of electron 49.9999906 magnetization augmentation part 2.0591495 magnetization Broyden mixing: rms(total) = 0.27944E-01 rms(broyden)= 0.27918E-01 rms(prec ) = 0.46761E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4680 2.3924 2.3924 1.1191 1.1191 0.8926 0.8926 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.98903224 -Hartree energ DENC = -2946.80139172 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34996477 PAW double counting = 5710.01554557 -5648.59490717 entropy T*S EENTRO = 0.02823193 eigenvalues EBANDS = -564.80483577 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18320897 eV energy without entropy = -90.21144090 energy(sigma->0) = -90.19261961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.9108941E-03 (-0.6632412E-03) number of electron 49.9999906 magnetization augmentation part 2.0545557 magnetization Broyden mixing: rms(total) = 0.15052E-01 rms(broyden)= 0.15045E-01 rms(prec ) = 0.28702E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4853 2.6453 2.6453 1.1769 1.1769 0.9389 0.9070 0.9070 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.98903224 -Hartree energ DENC = -2949.34530391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45948971 PAW double counting = 5732.35544565 -5670.94364334 entropy T*S EENTRO = 0.02852489 eigenvalues EBANDS = -562.36099451 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18229807 eV energy without entropy = -90.21082296 energy(sigma->0) = -90.19180637 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3534233E-02 (-0.4643325E-03) number of electron 49.9999906 magnetization augmentation part 2.0537011 magnetization Broyden mixing: rms(total) = 0.92629E-02 rms(broyden)= 0.92493E-02 rms(prec ) = 0.18342E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5480 3.0848 2.1591 2.1591 1.1683 1.1683 0.9460 0.8493 0.8493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.98903224 -Hartree energ DENC = -2950.55932378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46241832 PAW double counting = 5718.45024426 -5657.02585123 entropy T*S EENTRO = 0.02850572 eigenvalues EBANDS = -561.16600903 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18583231 eV energy without entropy = -90.21433803 energy(sigma->0) = -90.19533421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3655198E-02 (-0.1049369E-03) number of electron 49.9999906 magnetization augmentation part 2.0528597 magnetization Broyden mixing: rms(total) = 0.64775E-02 rms(broyden)= 0.64757E-02 rms(prec ) = 0.11477E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6920 4.2752 2.5210 2.3039 1.1835 1.1835 1.0485 0.9064 0.9033 0.9033 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.98903224 -Hartree energ DENC = -2952.27851489 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51003879 PAW double counting = 5726.50411432 -5665.07890755 entropy T*S EENTRO = 0.02845092 eigenvalues EBANDS = -559.49885253 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18948751 eV energy without entropy = -90.21793843 energy(sigma->0) = -90.19897115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.3076898E-02 (-0.6193503E-04) number of electron 49.9999906 magnetization augmentation part 2.0520698 magnetization Broyden mixing: rms(total) = 0.33876E-02 rms(broyden)= 0.33857E-02 rms(prec ) = 0.60008E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7321 5.0104 2.6652 2.2524 1.3179 1.1378 1.1378 1.0364 0.9462 0.9085 0.9085 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.98903224 -Hartree energ DENC = -2952.90418931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50769163 PAW double counting = 5720.79021729 -5659.36595056 entropy T*S EENTRO = 0.02844693 eigenvalues EBANDS = -558.87296381 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19256440 eV energy without entropy = -90.22101133 energy(sigma->0) = -90.20204671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1727444E-02 (-0.3960601E-04) number of electron 49.9999906 magnetization augmentation part 2.0531480 magnetization Broyden mixing: rms(total) = 0.25104E-02 rms(broyden)= 0.25079E-02 rms(prec ) = 0.41258E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7773 5.7245 2.7901 2.3312 0.9207 0.9207 1.3926 1.1352 1.1352 1.1871 0.9459 1.0675 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.98903224 -Hartree energ DENC = -2952.85067305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49476200 PAW double counting = 5718.39278540 -5656.96622568 entropy T*S EENTRO = 0.02846829 eigenvalues EBANDS = -558.91759225 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19429185 eV energy without entropy = -90.22276014 energy(sigma->0) = -90.20378128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.1044197E-02 (-0.1117903E-04) number of electron 49.9999906 magnetization augmentation part 2.0531064 magnetization Broyden mixing: rms(total) = 0.17113E-02 rms(broyden)= 0.17110E-02 rms(prec ) = 0.25496E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7584 5.9878 2.8011 2.0538 2.0538 1.2028 1.2028 1.0065 0.9071 1.0177 1.0177 0.9247 0.9247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.98903224 -Hartree energ DENC = -2952.93719952 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49472847 PAW double counting = 5719.07125151 -5657.64549418 entropy T*S EENTRO = 0.02847465 eigenvalues EBANDS = -558.83128041 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19533604 eV energy without entropy = -90.22381070 energy(sigma->0) = -90.20482759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.4584909E-03 (-0.4509463E-05) number of electron 49.9999906 magnetization augmentation part 2.0530808 magnetization Broyden mixing: rms(total) = 0.76304E-03 rms(broyden)= 0.76265E-03 rms(prec ) = 0.13424E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9272 7.0365 3.6840 2.6237 2.1208 0.9169 0.9169 1.1280 1.1280 1.2932 1.1656 1.1656 0.9370 0.9370 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.98903224 -Hartree energ DENC = -2952.89990242 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49178611 PAW double counting = 5719.84608996 -5658.42013827 entropy T*S EENTRO = 0.02846778 eigenvalues EBANDS = -558.86628114 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19579453 eV energy without entropy = -90.22426232 energy(sigma->0) = -90.20528380 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 580 total energy-change (2. order) :-0.3076524E-03 (-0.4562182E-05) number of electron 49.9999906 magnetization augmentation part 2.0528170 magnetization Broyden mixing: rms(total) = 0.62034E-03 rms(broyden)= 0.61964E-03 rms(prec ) = 0.86095E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9046 7.1714 3.8392 2.6102 2.3052 1.5019 1.0945 1.0945 0.9093 0.9093 1.1603 1.1603 1.0330 0.9374 0.9374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.98903224 -Hartree energ DENC = -2952.94432944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49384225 PAW double counting = 5721.78907936 -5660.36390065 entropy T*S EENTRO = 0.02846210 eigenvalues EBANDS = -558.82343925 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19610219 eV energy without entropy = -90.22456429 energy(sigma->0) = -90.20558955 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.8254747E-04 (-0.7798477E-06) number of electron 49.9999906 magnetization augmentation part 2.0527993 magnetization Broyden mixing: rms(total) = 0.49897E-03 rms(broyden)= 0.49884E-03 rms(prec ) = 0.65956E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9710 7.6696 4.2651 2.5483 2.5483 1.6119 1.6119 1.1820 1.1820 0.9149 0.9149 1.1756 1.1756 0.9727 0.9511 0.8413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.98903224 -Hartree energ DENC = -2952.92818693 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49294159 PAW double counting = 5720.96077441 -5659.53550182 entropy T*S EENTRO = 0.02846932 eigenvalues EBANDS = -558.83886474 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19618473 eV energy without entropy = -90.22465406 energy(sigma->0) = -90.20567451 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 425 total energy-change (2. order) :-0.5701107E-04 (-0.1533285E-05) number of electron 49.9999906 magnetization augmentation part 2.0528380 magnetization Broyden mixing: rms(total) = 0.59446E-03 rms(broyden)= 0.59418E-03 rms(prec ) = 0.75343E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9143 7.6882 4.3754 2.4979 2.4979 1.8310 1.8310 1.0392 1.0392 1.1397 1.1397 0.9120 0.9120 0.9634 0.9634 0.8991 0.8991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.98903224 -Hartree energ DENC = -2952.91708977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49258573 PAW double counting = 5720.47576541 -5659.05040621 entropy T*S EENTRO = 0.02847287 eigenvalues EBANDS = -558.84975321 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19624175 eV energy without entropy = -90.22471462 energy(sigma->0) = -90.20573270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.5552622E-05 (-0.3728384E-06) number of electron 49.9999906 magnetization augmentation part 2.0528380 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 978.98903224 -Hartree energ DENC = -2952.91808115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49266342 PAW double counting = 5720.52678335 -5659.10144621 entropy T*S EENTRO = 0.02846855 eigenvalues EBANDS = -558.84881869 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.19624730 eV energy without entropy = -90.22471585 energy(sigma->0) = -90.20573682 -------------------------------------------------------------------------------------------------------- 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 -79.6997 2 -79.5039 3 -79.5228 4 -79.5664 5 -93.0349 6 -93.0729 7 -92.9013 8 -92.7097 9 -39.6285 10 -39.5550 11 -39.6572 12 -39.6905 13 -39.5157 14 -39.3553 15 -39.7643 16 -39.3867 17 -39.5889 18 -44.0179 E-fermi : -5.6973 XC(G=0): -2.6415 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2094 2.00000 2 -23.9415 2.00000 3 -23.4874 2.00000 4 -23.2214 2.00000 5 -14.0743 2.00000 6 -13.3624 2.00000 7 -12.6328 2.00000 8 -11.4934 2.00000 9 -10.4377 2.00000 10 -9.8455 2.00000 11 -9.3598 2.00000 12 -9.2447 2.00000 13 -8.7821 2.00000 14 -8.7774 2.00000 15 -8.3253 2.00000 16 -8.0709 2.00000 17 -7.8211 2.00000 18 -7.2299 2.00000 19 -7.1538 2.00000 20 -6.9571 2.00000 21 -6.6975 2.00000 22 -6.3764 2.00002 23 -6.1354 2.00825 24 -5.9350 2.07048 25 -5.8376 1.92073 26 -0.0489 0.00000 27 0.1862 0.00000 28 0.5202 0.00000 29 0.6475 0.00000 30 0.9566 0.00000 31 1.1684 0.00000 32 1.4117 0.00000 33 1.5177 0.00000 34 1.5933 0.00000 35 1.7471 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2100 2.00000 2 -23.9419 2.00000 3 -23.4879 2.00000 4 -23.2218 2.00000 5 -14.0745 2.00000 6 -13.3628 2.00000 7 -12.6332 2.00000 8 -11.4941 2.00000 9 -10.4365 2.00000 10 -9.8464 2.00000 11 -9.3629 2.00000 12 -9.2446 2.00000 13 -8.7826 2.00000 14 -8.7756 2.00000 15 -8.3257 2.00000 16 -8.0723 2.00000 17 -7.8218 2.00000 18 -7.2303 2.00000 19 -7.1545 2.00000 20 -6.9592 2.00000 21 -6.6978 2.00000 22 -6.3783 2.00002 23 -6.1366 2.00806 24 -5.9324 2.07010 25 -5.8417 1.93462 26 0.1283 0.00000 27 0.2565 0.00000 28 0.5063 0.00000 29 0.5862 0.00000 30 0.8463 0.00000 31 1.0175 0.00000 32 1.2684 0.00000 33 1.4359 0.00000 34 1.6030 0.00000 35 1.7245 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.469E+02 0.179E+03 0.694E+02 0.489E+02 -.195E+03 -.781E+02 -.186E+01 0.160E+02 0.883E+01 0.274E-03 0.479E-03 0.476E-03 -.541E+02 -.496E+02 0.108E+03 0.400E+02 0.472E+02 -.112E+03 0.143E+02 0.225E+01 0.401E+01 0.591E-03 -.254E-03 0.320E-03 0.630E+02 0.793E+02 -.170E+03 -.578E+02 -.845E+02 0.186E+03 -.536E+01 0.525E+01 -.157E+02 -.101E-03 -.849E-03 0.118E-03 0.486E+02 -.135E+03 0.259E+02 -.184E+02 0.121E+03 -.360E+02 -.302E+02 0.145E+02 0.976E+01 0.754E-03 -.261E-03 -.159E-03 0.998E+02 0.151E+03 -.167E+01 -.102E+03 -.154E+03 0.131E+01 0.236E+01 0.242E+01 0.298E+00 -.160E-02 0.159E-03 0.155E-02 -.165E+03 0.599E+02 0.403E+02 0.169E+03 -.612E+02 -.409E+02 -.405E+01 0.201E+01 0.444E+00 0.201E-02 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3.26121 2.29508 5.73316 -0.130319 0.009086 -0.064338 5.87630 3.44038 4.43008 -0.053946 0.677983 -0.182192 2.60847 5.09606 7.05680 0.016531 -0.346719 0.196347 5.49701 6.61418 4.01061 0.508352 -0.336327 -0.299244 3.35744 1.04354 6.52499 0.044390 -0.044819 0.030304 2.14844 2.21299 4.74662 -0.076869 0.036990 0.037599 6.47086 2.87564 3.20273 0.029978 -0.075604 -0.226786 6.91451 3.48127 5.49501 -0.035505 0.037259 0.158127 1.13084 5.22214 7.27178 0.143203 -0.068505 0.045487 3.43041 5.54513 8.20716 -0.137135 -0.011328 0.132416 4.21055 7.33451 4.12435 -0.052584 0.066511 -0.085305 6.05019 6.90596 2.62945 -0.041513 -0.022195 0.342970 6.45728 7.10766 5.06500 -0.193943 -0.073034 -0.172494 2.59115 6.65905 5.32197 -0.125715 -0.071370 0.128061 ----------------------------------------------------------------------------------- total drift: 0.017405 0.018373 0.013404 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.1962472983 eV energy without entropy= -90.2247158527 energy(sigma->0) = -90.20573682 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.980 0.005 4.221 2 1.231 2.967 0.004 4.203 3 1.234 2.979 0.005 4.217 4 1.241 2.970 0.010 4.221 5 0.671 0.961 0.313 1.944 6 0.669 0.959 0.310 1.938 7 0.674 0.962 0.305 1.940 8 0.683 0.959 0.197 1.840 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.154 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.152 14 0.154 0.001 0.000 0.154 15 0.153 0.001 0.000 0.154 16 0.148 0.001 0.000 0.149 17 0.148 0.001 0.000 0.149 18 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.75 1.15 26.06 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 160.060 User time (sec): 159.184 System time (sec): 0.876 Elapsed time (sec): 160.247 Maximum memory used (kb): 891896. Average memory used (kb): N/A Minor page faults: 177205 Major page faults: 0 Voluntary context switches: 3497