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 01:19:44 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 0.471 0.220 0.490- 6 1.64 5 1.64 2 0.563 0.460 0.401- 8 1.64 6 1.64 3 0.328 0.351 0.678- 5 1.64 7 1.65 4 0.370 0.583 0.545- 7 1.65 8 1.65 5 0.332 0.221 0.578- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.603 0.307 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.299 0.513 0.676- 14 1.49 13 1.49 4 1.65 3 1.65 8 0.506 0.604 0.453- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.329 0.099 0.662- 5 1.48 10 0.218 0.227 0.483- 5 1.49 11 0.663 0.243 0.325- 6 1.48 12 0.698 0.314 0.560- 6 1.49 13 0.153 0.539 0.666- 7 1.49 14 0.357 0.570 0.801- 7 1.49 15 0.333 0.852 0.420- 18 0.76 16 0.474 0.683 0.332- 8 1.48 17 0.609 0.672 0.536- 8 1.49 18 0.305 0.816 0.480- 15 0.76 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) 0.471368840 0.220102620 0.489865670 0.562648930 0.459769580 0.401488620 0.327771390 0.350963950 0.677885240 0.370458850 0.582550420 0.544930580 0.332339290 0.220643520 0.577632950 0.603101290 0.306834250 0.444989050 0.299159120 0.513104570 0.675989690 0.505611730 0.604277650 0.453448700 0.329126760 0.099122760 0.662056390 0.217653160 0.227430000 0.483314270 0.663276570 0.242997270 0.325392430 0.698062370 0.313823760 0.559583660 0.152760000 0.538677640 0.665918370 0.356616090 0.569947910 0.800923660 0.332864600 0.851613740 0.419549270 0.473873210 0.682643820 0.331922280 0.608775290 0.672109540 0.536153810 0.304618660 0.815904980 0.480013330 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) 0.47136884 0.22010262 0.48986567 0.56264893 0.45976958 0.40148862 0.32777139 0.35096395 0.67788524 0.37045885 0.58255042 0.54493058 0.33233929 0.22064352 0.57763295 0.60310129 0.30683425 0.44498905 0.29915912 0.51310457 0.67598969 0.50561173 0.60427765 0.45344870 0.32912676 0.09912276 0.66205639 0.21765316 0.22743000 0.48331427 0.66327657 0.24299727 0.32539243 0.69806237 0.31382376 0.55958366 0.15276000 0.53867764 0.66591837 0.35661609 0.56994791 0.80092366 0.33286460 0.85161374 0.41954927 0.47387321 0.68264382 0.33192228 0.60877529 0.67210954 0.53615381 0.30461866 0.81590498 0.48001333 position of ions in cartesian coordinates (Angst): 4.71368840 2.20102620 4.89865670 5.62648930 4.59769580 4.01488620 3.27771390 3.50963950 6.77885240 3.70458850 5.82550420 5.44930580 3.32339290 2.20643520 5.77632950 6.03101290 3.06834250 4.44989050 2.99159120 5.13104570 6.75989690 5.05611730 6.04277650 4.53448700 3.29126760 0.99122760 6.62056390 2.17653160 2.27430000 4.83314270 6.63276570 2.42997270 3.25392430 6.98062370 3.13823760 5.59583660 1.52760000 5.38677640 6.65918370 3.56616090 5.69947910 8.00923660 3.32864600 8.51613740 4.19549270 4.73873210 6.82643820 3.31922280 6.08775290 6.72109540 5.36153810 3.04618660 8.15904980 4.80013330 -------------------------------------------------------------------------------------------------------- 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 1340 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3758683E+03 (-0.1428214E+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 = 1093.54544892 -Hartree energ DENC = -2884.18573585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19856578 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00632301 eigenvalues EBANDS = -266.42114894 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 375.86827091 eV energy without entropy = 375.86194790 energy(sigma->0) = 375.86616324 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3723546E+03 (-0.3593007E+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 = 1093.54544892 -Hartree energ DENC = -2884.18573585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19856578 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00469340 eigenvalues EBANDS = -638.77408173 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.51370850 eV energy without entropy = 3.50901511 energy(sigma->0) = 3.51214404 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1002964E+03 (-0.9995660E+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 = 1093.54544892 -Hartree energ DENC = -2884.18573585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19856578 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01523049 eigenvalues EBANDS = -739.08104367 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.78271634 eV energy without entropy = -96.79794683 energy(sigma->0) = -96.78779317 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4372782E+01 (-0.4362678E+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 = 1093.54544892 -Hartree energ DENC = -2884.18573585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19856578 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01977400 eigenvalues EBANDS = -743.45836945 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.15549862 eV energy without entropy = -101.17527261 energy(sigma->0) = -101.16208995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8698364E-01 (-0.8694621E-01) number of electron 50.0000195 magnetization augmentation part 2.6980241 magnetization Broyden mixing: rms(total) = 0.22728E+01 rms(broyden)= 0.22719E+01 rms(prec ) = 0.27746E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.54544892 -Hartree energ DENC = -2884.18573585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19856578 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01941473 eigenvalues EBANDS = -743.54499383 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.24248225 eV energy without entropy = -101.26189699 energy(sigma->0) = -101.24895383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8635973E+01 (-0.3078072E+01) number of electron 50.0000164 magnetization augmentation part 2.1308967 magnetization Broyden mixing: rms(total) = 0.11902E+01 rms(broyden)= 0.11898E+01 rms(prec ) = 0.13226E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1941 1.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.54544892 -Hartree energ DENC = -2986.05134810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.00848067 PAW double counting = 3163.33179865 -3101.72332926 entropy T*S EENTRO = 0.01886735 eigenvalues EBANDS = -638.37157864 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.60650921 eV energy without entropy = -92.62537656 energy(sigma->0) = -92.61279832 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8675256E+00 (-0.1707566E+00) number of electron 50.0000161 magnetization augmentation part 2.0438048 magnetization Broyden mixing: rms(total) = 0.48050E+00 rms(broyden)= 0.48043E+00 rms(prec ) = 0.58475E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2793 1.1165 1.4421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.54544892 -Hartree energ DENC = -3012.75452879 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.19117225 PAW double counting = 4892.55621246 -4831.07752385 entropy T*S EENTRO = 0.01624218 eigenvalues EBANDS = -612.85115801 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.73898365 eV energy without entropy = -91.75522583 energy(sigma->0) = -91.74439771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3789079E+00 (-0.5569843E-01) number of electron 50.0000162 magnetization augmentation part 2.0636393 magnetization Broyden mixing: rms(total) = 0.16220E+00 rms(broyden)= 0.16218E+00 rms(prec ) = 0.22175E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4714 2.1919 1.1111 1.1111 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.54544892 -Hartree energ DENC = -3028.43480661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.48744015 PAW double counting = 5665.85096486 -5604.38305751 entropy T*S EENTRO = 0.01459783 eigenvalues EBANDS = -598.07581452 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36007570 eV energy without entropy = -91.37467353 energy(sigma->0) = -91.36494165 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8250768E-01 (-0.1307640E-01) number of electron 50.0000162 magnetization augmentation part 2.0657122 magnetization Broyden mixing: rms(total) = 0.42379E-01 rms(broyden)= 0.42357E-01 rms(prec ) = 0.86099E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5888 2.4539 1.0978 1.0978 1.7057 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.54544892 -Hartree energ DENC = -3044.25014232 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48535041 PAW double counting = 5970.40656165 -5908.99278090 entropy T*S EENTRO = 0.01442594 eigenvalues EBANDS = -583.12158292 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27756802 eV energy without entropy = -91.29199396 energy(sigma->0) = -91.28237667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.9090091E-02 (-0.4623588E-02) number of electron 50.0000161 magnetization augmentation part 2.0550089 magnetization Broyden mixing: rms(total) = 0.30562E-01 rms(broyden)= 0.30549E-01 rms(prec ) = 0.53540E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6498 2.4930 2.4930 0.9481 1.1575 1.1575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.54544892 -Hartree energ DENC = -3054.39275542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88374993 PAW double counting = 5986.09101423 -5924.69274206 entropy T*S EENTRO = 0.01469993 eigenvalues EBANDS = -573.35304465 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26847793 eV energy without entropy = -91.28317786 energy(sigma->0) = -91.27337791 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4552463E-02 (-0.1327339E-02) number of electron 50.0000162 magnetization augmentation part 2.0622967 magnetization Broyden mixing: rms(total) = 0.14888E-01 rms(broyden)= 0.14880E-01 rms(prec ) = 0.30082E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6563 2.7819 1.9443 1.9443 0.9499 1.1587 1.1587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.54544892 -Hartree energ DENC = -3055.62671923 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78450300 PAW double counting = 5899.11967427 -5837.67343913 entropy T*S EENTRO = 0.01463352 eigenvalues EBANDS = -572.07228294 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27303039 eV energy without entropy = -91.28766392 energy(sigma->0) = -91.27790824 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.2943133E-02 (-0.2929455E-03) number of electron 50.0000162 magnetization augmentation part 2.0629412 magnetization Broyden mixing: rms(total) = 0.11667E-01 rms(broyden)= 0.11666E-01 rms(prec ) = 0.19967E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7681 3.5668 2.5722 1.9502 1.0038 1.0038 1.1398 1.1398 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.54544892 -Hartree energ DENC = -3058.51894752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88237541 PAW double counting = 5919.68245881 -5858.23338348 entropy T*S EENTRO = 0.01455383 eigenvalues EBANDS = -569.28363068 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27597353 eV energy without entropy = -91.29052736 energy(sigma->0) = -91.28082480 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.3539656E-02 (-0.1367924E-03) number of electron 50.0000162 magnetization augmentation part 2.0606837 magnetization Broyden mixing: rms(total) = 0.47988E-02 rms(broyden)= 0.47961E-02 rms(prec ) = 0.94136E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8158 4.1533 2.4764 2.2196 0.9423 1.1896 1.1896 1.1778 1.1778 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.54544892 -Hartree energ DENC = -3060.11625774 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89763153 PAW double counting = 5919.30556111 -5857.85718837 entropy T*S EENTRO = 0.01458405 eigenvalues EBANDS = -567.70444388 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27951318 eV energy without entropy = -91.29409724 energy(sigma->0) = -91.28437453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3205689E-02 (-0.7410410E-04) number of electron 50.0000162 magnetization augmentation part 2.0596635 magnetization Broyden mixing: rms(total) = 0.37458E-02 rms(broyden)= 0.37431E-02 rms(prec ) = 0.61436E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8953 5.3525 2.6509 2.3615 1.4895 0.9072 1.0880 1.0880 1.0599 1.0599 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.54544892 -Hartree energ DENC = -3060.85402089 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91154802 PAW double counting = 5927.45412655 -5866.00783763 entropy T*S EENTRO = 0.01463963 eigenvalues EBANDS = -566.98177466 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28271887 eV energy without entropy = -91.29735851 energy(sigma->0) = -91.28759875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1748589E-02 (-0.1880715E-04) number of electron 50.0000162 magnetization augmentation part 2.0591120 magnetization Broyden mixing: rms(total) = 0.41411E-02 rms(broyden)= 0.41406E-02 rms(prec ) = 0.55783E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9550 6.0875 2.7914 2.3558 1.8922 1.1732 1.1732 0.9445 0.9445 1.0936 1.0936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.54544892 -Hartree energ DENC = -3061.10023659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.91641473 PAW double counting = 5929.98966845 -5868.54519561 entropy T*S EENTRO = 0.01461768 eigenvalues EBANDS = -566.74033623 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28446746 eV energy without entropy = -91.29908514 energy(sigma->0) = -91.28934002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.1336600E-02 (-0.3857798E-04) number of electron 50.0000162 magnetization augmentation part 2.0605129 magnetization Broyden mixing: rms(total) = 0.18253E-02 rms(broyden)= 0.18222E-02 rms(prec ) = 0.26570E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0007 6.8743 3.1728 2.5390 1.9619 1.1576 1.1576 1.2017 0.9475 0.9661 1.0143 1.0143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.54544892 -Hartree energ DENC = -3060.91150996 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89981718 PAW double counting = 5921.39482568 -5859.94696170 entropy T*S EENTRO = 0.01458371 eigenvalues EBANDS = -566.91715907 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28580406 eV energy without entropy = -91.30038778 energy(sigma->0) = -91.29066530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4287070E-03 (-0.6770457E-05) number of electron 50.0000162 magnetization augmentation part 2.0606445 magnetization Broyden mixing: rms(total) = 0.14669E-02 rms(broyden)= 0.14665E-02 rms(prec ) = 0.18927E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9515 6.9713 3.2432 2.5606 2.1192 1.4955 1.0568 1.0568 1.1238 1.1238 0.9198 0.9198 0.8276 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.54544892 -Hartree energ DENC = -3060.91275108 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89937122 PAW double counting = 5922.06756018 -5860.62009268 entropy T*S EENTRO = 0.01460758 eigenvalues EBANDS = -566.91552810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28623277 eV energy without entropy = -91.30084035 energy(sigma->0) = -91.29110196 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 597 total energy-change (2. order) :-0.2425755E-03 (-0.4150349E-05) number of electron 50.0000162 magnetization augmentation part 2.0605127 magnetization Broyden mixing: rms(total) = 0.11720E-02 rms(broyden)= 0.11715E-02 rms(prec ) = 0.14561E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0260 7.3307 4.0876 2.6301 2.4213 1.7868 1.1552 1.1552 1.0652 1.0652 0.9125 0.9125 0.9079 0.9079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.54544892 -Hartree energ DENC = -3060.88598932 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89798060 PAW double counting = 5921.91533828 -5860.46794406 entropy T*S EENTRO = 0.01461360 eigenvalues EBANDS = -566.94107456 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28647534 eV energy without entropy = -91.30108895 energy(sigma->0) = -91.29134654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1045979E-03 (-0.1276460E-05) number of electron 50.0000162 magnetization augmentation part 2.0603172 magnetization Broyden mixing: rms(total) = 0.54129E-03 rms(broyden)= 0.54112E-03 rms(prec ) = 0.70089E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0055 7.5700 4.2759 2.7116 2.3496 1.8854 1.0022 1.0022 1.1542 1.1542 1.0857 1.0857 0.9253 0.9373 0.9373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.54544892 -Hartree energ DENC = -3060.89202706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89877039 PAW double counting = 5922.91672011 -5861.46973358 entropy T*S EENTRO = 0.01460911 eigenvalues EBANDS = -566.93551902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28657994 eV energy without entropy = -91.30118905 energy(sigma->0) = -91.29144964 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3190633E-04 (-0.9491326E-06) number of electron 50.0000162 magnetization augmentation part 2.0602498 magnetization Broyden mixing: rms(total) = 0.17659E-03 rms(broyden)= 0.17588E-03 rms(prec ) = 0.26002E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0362 7.7847 4.5963 2.6976 2.6976 1.7816 1.7816 0.9700 0.9700 1.1703 1.1703 1.1176 1.1176 0.9207 0.9207 0.8460 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.54544892 -Hartree energ DENC = -3060.89591369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89928845 PAW double counting = 5923.14684883 -5861.69991080 entropy T*S EENTRO = 0.01460253 eigenvalues EBANDS = -566.93212728 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28661185 eV energy without entropy = -91.30121438 energy(sigma->0) = -91.29147936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.2692575E-04 (-0.5127027E-06) number of electron 50.0000162 magnetization augmentation part 2.0602535 magnetization Broyden mixing: rms(total) = 0.30572E-03 rms(broyden)= 0.30564E-03 rms(prec ) = 0.38613E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9917 7.8769 4.7891 2.7289 2.7289 1.9076 1.9076 0.9827 0.9827 1.1495 1.1495 1.0883 1.0883 0.9288 0.9288 0.8149 0.8149 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.54544892 -Hartree energ DENC = -3060.88846085 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89892384 PAW double counting = 5923.15124491 -5861.70431692 entropy T*S EENTRO = 0.01460225 eigenvalues EBANDS = -566.93923212 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28663877 eV energy without entropy = -91.30124103 energy(sigma->0) = -91.29150619 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.3240169E-05 (-0.7218151E-07) number of electron 50.0000162 magnetization augmentation part 2.0602535 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1093.54544892 -Hartree energ DENC = -3060.89063009 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.89903472 PAW double counting = 5923.27792017 -5861.83101063 entropy T*S EENTRO = 0.01460365 eigenvalues EBANDS = -566.93715994 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28664201 eV energy without entropy = -91.30124566 energy(sigma->0) = -91.29150990 -------------------------------------------------------------------------------------------------------- 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 -79.7009 2 -79.6852 3 -79.7414 4 -79.7513 5 -93.1432 6 -93.0995 7 -93.1942 8 -93.1196 9 -39.7357 10 -39.6869 11 -39.6685 12 -39.6205 13 -39.7158 14 -39.7191 15 -40.3345 16 -39.6880 17 -39.6601 18 -40.3586 E-fermi : -5.7356 XC(G=0): -2.5864 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3418 2.00000 2 -23.8162 2.00000 3 -23.8016 2.00000 4 -23.2547 2.00000 5 -14.2807 2.00000 6 -13.0867 2.00000 7 -13.0072 2.00000 8 -11.0539 2.00000 9 -10.3278 2.00000 10 -9.7257 2.00000 11 -9.5448 2.00000 12 -9.2523 2.00000 13 -9.1562 2.00000 14 -8.9061 2.00000 15 -8.7262 2.00000 16 -8.4904 2.00000 17 -8.0786 2.00000 18 -7.6948 2.00000 19 -7.6445 2.00000 20 -7.1647 2.00000 21 -6.9519 2.00000 22 -6.8279 2.00000 23 -6.2354 2.00232 24 -6.1848 2.00667 25 -5.8993 1.98931 26 0.1923 0.00000 27 0.3903 0.00000 28 0.4685 0.00000 29 0.6067 0.00000 30 0.7729 0.00000 31 1.3039 0.00000 32 1.4125 0.00000 33 1.5163 0.00000 34 1.5431 0.00000 35 1.7643 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3422 2.00000 2 -23.8167 2.00000 3 -23.8020 2.00000 4 -23.2552 2.00000 5 -14.2809 2.00000 6 -13.0871 2.00000 7 -13.0074 2.00000 8 -11.0545 2.00000 9 -10.3263 2.00000 10 -9.7275 2.00000 11 -9.5450 2.00000 12 -9.2528 2.00000 13 -9.1574 2.00000 14 -8.9065 2.00000 15 -8.7264 2.00000 16 -8.4910 2.00000 17 -8.0791 2.00000 18 -7.6955 2.00000 19 -7.6456 2.00000 20 -7.1657 2.00000 21 -6.9528 2.00000 22 -6.8290 2.00000 23 -6.2333 2.00243 24 -6.1841 2.00676 25 -5.9058 2.00406 26 0.3089 0.00000 27 0.3658 0.00000 28 0.5626 0.00000 29 0.6630 0.00000 30 0.7485 0.00000 31 0.9631 0.00000 32 1.3694 0.00000 33 1.4841 0.00000 34 1.6818 0.00000 35 1.7200 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.353E+02 0.190E+03 0.646E+02 0.365E+02 -.207E+03 -.729E+02 -.125E+01 0.169E+02 0.832E+01 -.149E-04 0.309E-03 0.334E-03 -.123E+03 -.442E+02 0.168E+03 0.127E+03 0.456E+02 -.187E+03 -.330E+01 -.153E+01 0.192E+02 0.239E-03 0.295E-03 -.689E-03 0.714E+02 0.640E+02 -.195E+03 -.667E+02 -.701E+02 0.215E+03 -.476E+01 0.629E+01 -.198E+02 -.332E-04 -.564E-04 0.757E-03 0.933E+02 -.151E+03 0.107E+02 -.106E+03 0.160E+03 -.184E+02 0.124E+02 -.912E+01 0.772E+01 -.958E-04 0.207E-03 0.522E-04 0.118E+03 0.141E+03 -.117E+02 -.120E+03 -.143E+03 0.115E+02 0.278E+01 0.197E+01 0.104E+00 -.111E-02 0.429E-03 0.118E-02 -.169E+03 0.783E+02 0.383E+02 0.172E+03 -.790E+02 -.381E+02 -.325E+01 0.711E+00 -.177E+00 0.887E-03 0.124E-02 -.529E-03 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--------------------------------------------------- free energy TOTEN = -91.2866420132 eV energy without entropy= -91.3012456629 energy(sigma->0) = -91.29150990 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.976 0.005 4.216 2 1.237 2.977 0.005 4.219 3 1.238 2.969 0.005 4.213 4 1.235 2.975 0.005 4.215 5 0.674 0.959 0.306 1.938 6 0.672 0.961 0.309 1.942 7 0.673 0.954 0.304 1.930 8 0.674 0.960 0.308 1.941 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.154 17 0.153 0.001 0.000 0.153 18 0.156 0.001 0.000 0.157 -------------------------------------------------- tot 9.17 15.74 1.25 26.15 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.800 User time (sec): 157.956 System time (sec): 0.844 Elapsed time (sec): 158.877 Maximum memory used (kb): 886356. Average memory used (kb): N/A Minor page faults: 174943 Major page faults: 0 Voluntary context switches: 2569