vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 04:16:47 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 0.460 0.260 0.493- 5 1.64 6 1.64 2 0.529 0.493 0.374- 6 1.64 8 1.65 3 0.309 0.350 0.699- 5 1.64 7 1.65 4 0.325 0.608 0.616- 18 0.98 7 1.66 5 0.325 0.236 0.583- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.582 0.350 0.432- 11 1.49 12 1.50 2 1.64 1 1.64 7 0.263 0.505 0.731- 14 1.49 13 1.49 3 1.65 4 1.66 8 0.557 0.655 0.365- 15 1.48 17 1.49 16 1.49 2 1.65 9 0.338 0.102 0.648- 5 1.49 10 0.207 0.240 0.492- 5 1.49 11 0.640 0.272 0.319- 6 1.49 12 0.684 0.374 0.539- 6 1.50 13 0.114 0.516 0.726- 7 1.49 14 0.321 0.538 0.864- 7 1.49 15 0.430 0.723 0.328- 8 1.48 16 0.659 0.681 0.260- 8 1.49 17 0.607 0.708 0.494- 8 1.49 18 0.260 0.662 0.567- 4 0.98 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) 0.459859260 0.259856570 0.493451420 0.528719160 0.492842260 0.373575600 0.308954950 0.349621380 0.698971310 0.324800840 0.607937590 0.616033040 0.324961280 0.235533620 0.582808670 0.582490620 0.349642100 0.432157680 0.262506380 0.504952960 0.731065720 0.556620260 0.655127600 0.364879900 0.338107200 0.102433910 0.648421890 0.206595890 0.239763630 0.491873510 0.640320070 0.271916630 0.319490490 0.684123470 0.374292830 0.539148760 0.113808760 0.516459750 0.726494000 0.320767150 0.537773240 0.863661610 0.430462430 0.723463830 0.327958340 0.659401190 0.680855200 0.259843150 0.607368430 0.707679370 0.494284000 0.260218880 0.662365580 0.566938720 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) 0.45985926 0.25985657 0.49345142 0.52871916 0.49284226 0.37357560 0.30895495 0.34962138 0.69897131 0.32480084 0.60793759 0.61603304 0.32496128 0.23553362 0.58280867 0.58249062 0.34964210 0.43215768 0.26250638 0.50495296 0.73106572 0.55662026 0.65512760 0.36487990 0.33810720 0.10243391 0.64842189 0.20659589 0.23976363 0.49187351 0.64032007 0.27191663 0.31949049 0.68412347 0.37429283 0.53914876 0.11380876 0.51645975 0.72649400 0.32076715 0.53777324 0.86366161 0.43046243 0.72346383 0.32795834 0.65940119 0.68085520 0.25984315 0.60736843 0.70767937 0.49428400 0.26021888 0.66236558 0.56693872 position of ions in cartesian coordinates (Angst): 4.59859260 2.59856570 4.93451420 5.28719160 4.92842260 3.73575600 3.08954950 3.49621380 6.98971310 3.24800840 6.07937590 6.16033040 3.24961280 2.35533620 5.82808670 5.82490620 3.49642100 4.32157680 2.62506380 5.04952960 7.31065720 5.56620260 6.55127600 3.64879900 3.38107200 1.02433910 6.48421890 2.06595890 2.39763630 4.91873510 6.40320070 2.71916630 3.19490490 6.84123470 3.74292830 5.39148760 1.13808760 5.16459750 7.26494000 3.20767150 5.37773240 8.63661610 4.30462430 7.23463830 3.27958340 6.59401190 6.80855200 2.59843150 6.07368430 7.07679370 4.94284000 2.60218880 6.62365580 5.66938720 -------------------------------------------------------------------------------------------------------- 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 1343 Maximum index for augmentation-charges 4059 (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) : 0.3642148E+03 (-0.1432065E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.86127134 -Hartree energ DENC = -2679.91699663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80209485 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00444161 eigenvalues EBANDS = -273.25199242 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.21475354 eV energy without entropy = 364.21919515 energy(sigma->0) = 364.21623408 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3641090E+03 (-0.3538626E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.86127134 -Hartree energ DENC = -2679.91699663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80209485 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00376654 eigenvalues EBANDS = -637.36918806 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.10576605 eV energy without entropy = 0.10199951 energy(sigma->0) = 0.10451054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9627148E+02 (-0.9596949E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.86127134 -Hartree energ DENC = -2679.91699663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80209485 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02380729 eigenvalues EBANDS = -733.66070708 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.16571222 eV energy without entropy = -96.18951952 energy(sigma->0) = -96.17364799 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4081114E+01 (-0.4071081E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.86127134 -Hartree energ DENC = -2679.91699663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80209485 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02679372 eigenvalues EBANDS = -737.74480742 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24682614 eV energy without entropy = -100.27361985 energy(sigma->0) = -100.25575738 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8018654E-01 (-0.8015329E-01) number of electron 50.0000123 magnetization augmentation part 2.6696108 magnetization Broyden mixing: rms(total) = 0.22203E+01 rms(broyden)= 0.22194E+01 rms(prec ) = 0.27324E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.86127134 -Hartree energ DENC = -2679.91699663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80209485 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02644159 eigenvalues EBANDS = -737.82464183 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32701268 eV energy without entropy = -100.35345427 energy(sigma->0) = -100.33582654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) : 0.8612542E+01 (-0.3092716E+01) number of electron 50.0000106 magnetization augmentation part 2.1091244 magnetization Broyden mixing: rms(total) = 0.11672E+01 rms(broyden)= 0.11669E+01 rms(prec ) = 0.13028E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1691 1.1691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.86127134 -Hartree energ DENC = -2783.32288022 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.54315573 PAW double counting = 3102.08312903 -3040.49383490 entropy T*S EENTRO = 0.03282292 eigenvalues EBANDS = -631.05328564 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71447052 eV energy without entropy = -91.74729345 energy(sigma->0) = -91.72541150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8389034E+00 (-0.1826272E+00) number of electron 50.0000104 magnetization augmentation part 2.0217673 magnetization Broyden mixing: rms(total) = 0.48399E+00 rms(broyden)= 0.48392E+00 rms(prec ) = 0.59273E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2640 1.1356 1.3925 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.86127134 -Hartree energ DENC = -2810.24512014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.65099900 PAW double counting = 4724.20977012 -4662.73223900 entropy T*S EENTRO = 0.03311900 eigenvalues EBANDS = -605.28851863 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87556710 eV energy without entropy = -90.90868611 energy(sigma->0) = -90.88660677 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3973558E+00 (-0.5463144E-01) number of electron 50.0000103 magnetization augmentation part 2.0432209 magnetization Broyden mixing: rms(total) = 0.16908E+00 rms(broyden)= 0.16906E+00 rms(prec ) = 0.23484E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4599 2.1694 1.1051 1.1051 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.86127134 -Hartree energ DENC = -2825.82523785 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.90036314 PAW double counting = 5441.86004850 -5380.38531935 entropy T*S EENTRO = 0.02825092 eigenvalues EBANDS = -590.55273917 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47821127 eV energy without entropy = -90.50646219 energy(sigma->0) = -90.48762824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9865190E-01 (-0.1297815E-01) number of electron 50.0000103 magnetization augmentation part 2.0477960 magnetization Broyden mixing: rms(total) = 0.44620E-01 rms(broyden)= 0.44592E-01 rms(prec ) = 0.92378E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4768 2.3472 1.1349 1.1349 1.2904 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.86127134 -Hartree energ DENC = -2841.79822889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.91091362 PAW double counting = 5730.77471108 -5669.35256238 entropy T*S EENTRO = 0.02359705 eigenvalues EBANDS = -575.43441240 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37955937 eV energy without entropy = -90.40315641 energy(sigma->0) = -90.38742505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8052655E-02 (-0.5373446E-02) number of electron 50.0000103 magnetization augmentation part 2.0370859 magnetization Broyden mixing: rms(total) = 0.36247E-01 rms(broyden)= 0.36230E-01 rms(prec ) = 0.64493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5202 2.1226 2.1226 0.9661 1.1948 1.1948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.86127134 -Hartree energ DENC = -2849.65500366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25082400 PAW double counting = 5765.80249964 -5704.39581691 entropy T*S EENTRO = 0.02095734 eigenvalues EBANDS = -567.89138966 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37150671 eV energy without entropy = -90.39246405 energy(sigma->0) = -90.37849249 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4538803E-02 (-0.1901775E-02) number of electron 50.0000103 magnetization augmentation part 2.0455855 magnetization Broyden mixing: rms(total) = 0.19331E-01 rms(broyden)= 0.19316E-01 rms(prec ) = 0.40866E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5112 2.5430 2.2198 0.9843 1.0902 1.1149 1.1149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.86127134 -Hartree energ DENC = -2851.00182920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18401738 PAW double counting = 5701.94533544 -5640.49311085 entropy T*S EENTRO = 0.02048763 eigenvalues EBANDS = -566.52736846 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37604551 eV energy without entropy = -90.39653315 energy(sigma->0) = -90.38287473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.4172408E-03 (-0.6195324E-03) number of electron 50.0000103 magnetization augmentation part 2.0433283 magnetization Broyden mixing: rms(total) = 0.15460E-01 rms(broyden)= 0.15456E-01 rms(prec ) = 0.28274E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5374 2.7815 2.5675 0.9205 1.1746 1.1746 1.0716 1.0716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.86127134 -Hartree energ DENC = -2854.67482404 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32659721 PAW double counting = 5719.70485074 -5658.25654442 entropy T*S EENTRO = 0.01885457 eigenvalues EBANDS = -562.99181935 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37646276 eV energy without entropy = -90.39531732 energy(sigma->0) = -90.38274761 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3679388E-02 (-0.9721412E-03) number of electron 50.0000103 magnetization augmentation part 2.0385569 magnetization Broyden mixing: rms(total) = 0.12305E-01 rms(broyden)= 0.12290E-01 rms(prec ) = 0.20413E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5210 2.9401 2.4901 1.5222 1.1700 1.1700 0.9519 0.9618 0.9618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.86127134 -Hartree energ DENC = -2856.39966501 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35439580 PAW double counting = 5713.65018262 -5652.19886117 entropy T*S EENTRO = 0.01685560 eigenvalues EBANDS = -561.29947252 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38014214 eV energy without entropy = -90.39699775 energy(sigma->0) = -90.38576068 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2889133E-02 (-0.1953704E-03) number of electron 50.0000103 magnetization augmentation part 2.0398174 magnetization Broyden mixing: rms(total) = 0.86933E-02 rms(broyden)= 0.86918E-02 rms(prec ) = 0.13625E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6871 4.1241 2.4201 2.4201 1.1881 1.1881 0.9931 0.9343 0.9581 0.9581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.86127134 -Hartree energ DENC = -2857.10407562 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35997349 PAW double counting = 5711.78000968 -5650.32129814 entropy T*S EENTRO = 0.01618681 eigenvalues EBANDS = -560.61025003 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38303128 eV energy without entropy = -90.39921809 energy(sigma->0) = -90.38842688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2357509E-02 (-0.8936374E-04) number of electron 50.0000103 magnetization augmentation part 2.0398691 magnetization Broyden mixing: rms(total) = 0.36124E-02 rms(broyden)= 0.36097E-02 rms(prec ) = 0.66707E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7938 5.3991 2.6801 2.2569 1.3962 1.1598 1.1598 0.9521 0.9521 0.9909 0.9909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.86127134 -Hartree energ DENC = -2857.84789183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37211599 PAW double counting = 5709.49261427 -5648.03443465 entropy T*S EENTRO = 0.01579928 eigenvalues EBANDS = -559.88001438 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38538879 eV energy without entropy = -90.40118806 energy(sigma->0) = -90.39065521 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1892392E-02 (-0.5390341E-04) number of electron 50.0000103 magnetization augmentation part 2.0410499 magnetization Broyden mixing: rms(total) = 0.29161E-02 rms(broyden)= 0.29131E-02 rms(prec ) = 0.46822E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8181 5.9299 2.8994 2.3276 1.5459 0.9964 0.9964 1.2176 1.2176 1.1274 0.8704 0.8704 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.86127134 -Hartree energ DENC = -2857.69293977 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35306259 PAW double counting = 5706.58674029 -5645.12625571 entropy T*S EENTRO = 0.01574334 eigenvalues EBANDS = -560.02005445 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38728118 eV energy without entropy = -90.40302451 energy(sigma->0) = -90.39252896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1164834E-02 (-0.1252767E-04) number of electron 50.0000103 magnetization augmentation part 2.0412846 magnetization Broyden mixing: rms(total) = 0.22606E-02 rms(broyden)= 0.22602E-02 rms(prec ) = 0.32279E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9121 6.4853 3.0998 2.5107 2.1102 1.5861 1.0135 1.0135 1.1522 1.1522 0.9363 0.9429 0.9429 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.86127134 -Hartree energ DENC = -2857.69754191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34931950 PAW double counting = 5708.68919768 -5647.22882800 entropy T*S EENTRO = 0.01555499 eigenvalues EBANDS = -560.01257081 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38844601 eV energy without entropy = -90.40400100 energy(sigma->0) = -90.39363101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.5466367E-03 (-0.2515289E-04) number of electron 50.0000103 magnetization augmentation part 2.0405404 magnetization Broyden mixing: rms(total) = 0.14691E-02 rms(broyden)= 0.14667E-02 rms(prec ) = 0.19854E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8880 6.8175 3.5789 2.4568 2.2202 1.0298 1.0298 1.3687 1.0600 1.0600 1.1003 1.1003 0.9265 0.7957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.86127134 -Hartree energ DENC = -2857.77734144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35257679 PAW double counting = 5711.65907152 -5650.20032589 entropy T*S EENTRO = 0.01541321 eigenvalues EBANDS = -559.93480938 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38899265 eV energy without entropy = -90.40440586 energy(sigma->0) = -90.39413039 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 592 total energy-change (2. order) :-0.8952397E-04 (-0.2673051E-05) number of electron 50.0000103 magnetization augmentation part 2.0406207 magnetization Broyden mixing: rms(total) = 0.66808E-03 rms(broyden)= 0.66789E-03 rms(prec ) = 0.97041E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9499 7.4198 3.8418 2.5096 2.4050 1.0353 1.0353 1.2917 1.2917 1.1945 1.1945 1.1151 1.1151 0.9246 0.9246 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.86127134 -Hartree energ DENC = -2857.73349763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35017925 PAW double counting = 5711.22584572 -5649.76687404 entropy T*S EENTRO = 0.01545076 eigenvalues EBANDS = -559.97660878 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38908217 eV energy without entropy = -90.40453294 energy(sigma->0) = -90.39423243 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.1040053E-03 (-0.3095787E-05) number of electron 50.0000103 magnetization augmentation part 2.0406643 magnetization Broyden mixing: rms(total) = 0.52743E-03 rms(broyden)= 0.52664E-03 rms(prec ) = 0.73340E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9593 7.7535 4.3123 2.5844 2.5844 1.7958 1.3487 1.0654 1.0654 1.1379 1.1379 0.9486 0.9486 0.9171 0.8949 0.8949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.86127134 -Hartree energ DENC = -2857.73570151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35036760 PAW double counting = 5710.82647011 -5649.36765077 entropy T*S EENTRO = 0.01545574 eigenvalues EBANDS = -559.97454989 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38918618 eV energy without entropy = -90.40464191 energy(sigma->0) = -90.39433809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.4338089E-04 (-0.3762252E-06) number of electron 50.0000103 magnetization augmentation part 2.0406477 magnetization Broyden mixing: rms(total) = 0.34227E-03 rms(broyden)= 0.34224E-03 rms(prec ) = 0.47776E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9607 7.9096 4.5481 2.7232 2.4008 1.9633 1.2063 1.2063 1.4090 1.0076 1.0076 1.1489 1.1489 0.9416 0.9416 0.9047 0.9047 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.86127134 -Hartree energ DENC = -2857.73118066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35046560 PAW double counting = 5710.60564278 -5649.14679635 entropy T*S EENTRO = 0.01542396 eigenvalues EBANDS = -559.97920744 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38922956 eV energy without entropy = -90.40465352 energy(sigma->0) = -90.39437088 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1971284E-04 (-0.1106884E-05) number of electron 50.0000103 magnetization augmentation part 2.0406513 magnetization Broyden mixing: rms(total) = 0.46752E-03 rms(broyden)= 0.46713E-03 rms(prec ) = 0.60318E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9192 7.9159 4.6231 2.7549 2.2414 1.8746 1.8746 1.0787 1.0787 1.2910 0.9666 0.9666 1.1463 1.1463 0.9584 0.9584 0.9166 0.8342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.86127134 -Hartree energ DENC = -2857.72682371 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35051935 PAW double counting = 5710.49623560 -5649.03728854 entropy T*S EENTRO = 0.01538589 eigenvalues EBANDS = -559.98370040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38924927 eV energy without entropy = -90.40463516 energy(sigma->0) = -90.39437790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.1144044E-04 (-0.2697360E-06) number of electron 50.0000103 magnetization augmentation part 2.0406744 magnetization Broyden mixing: rms(total) = 0.40248E-03 rms(broyden)= 0.40247E-03 rms(prec ) = 0.51318E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9257 7.9819 4.9254 2.9296 2.3095 2.3095 1.5092 1.5092 1.0798 1.0798 1.0053 1.0053 1.1652 1.1652 0.9893 0.9893 0.9421 0.8836 0.8836 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.86127134 -Hartree energ DENC = -2857.72376927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35041830 PAW double counting = 5710.18962794 -5648.73066762 entropy T*S EENTRO = 0.01539398 eigenvalues EBANDS = -559.98668658 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38926071 eV energy without entropy = -90.40465469 energy(sigma->0) = -90.39439204 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2813885E-05 (-0.2102031E-06) number of electron 50.0000103 magnetization augmentation part 2.0406744 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 884.86127134 -Hartree energ DENC = -2857.72226960 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35037456 PAW double counting = 5710.07840676 -5648.61945794 entropy T*S EENTRO = 0.01540517 eigenvalues EBANDS = -559.98814502 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38926353 eV energy without entropy = -90.40466869 energy(sigma->0) = -90.39439858 -------------------------------------------------------------------------------------------------------- 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 -79.6085 2 -79.5296 3 -79.6398 4 -79.6995 5 -93.0410 6 -93.0062 7 -93.0915 8 -92.5997 9 -39.5763 10 -39.5303 11 -39.5056 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.233 2.983 0.004 4.220 2 1.234 2.974 0.005 4.213 3 1.236 2.972 0.005 4.214 4 1.245 2.939 0.010 4.194 5 0.670 0.959 0.312 1.942 6 0.669 0.957 0.311 1.937 7 0.674 0.954 0.291 1.919 8 0.688 0.982 0.204 1.874 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.152 0.001 0.000 0.153 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.73 1.14 26.04 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): 160.526 User time (sec): 159.650 System time (sec): 0.876 Elapsed time (sec): 160.716 Maximum memory used (kb): 898492. Average memory used (kb): N/A Minor page faults: 130843 Major page faults: 0 Voluntary context switches: 3023