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 2024.09.29 21:20:56 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 0.468 0.243 0.471- 5 1.64 6 1.65 2 0.558 0.476 0.367- 6 1.64 8 1.65 3 0.332 0.379 0.659- 5 1.64 7 1.65 4 0.271 0.644 0.627- 18 1.00 7 1.64 5 0.328 0.250 0.557- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.601 0.331 0.431- 11 1.49 12 1.50 2 1.64 1 1.65 7 0.267 0.514 0.727- 13 1.49 14 1.50 4 1.64 3 1.65 8 0.528 0.638 0.372- 16 1.47 17 1.49 15 1.51 2 1.65 9 0.317 0.126 0.639- 5 1.49 10 0.214 0.263 0.462- 5 1.49 11 0.675 0.249 0.330- 6 1.49 12 0.685 0.350 0.554- 6 1.50 13 0.122 0.489 0.747- 7 1.49 14 0.342 0.533 0.856- 7 1.50 15 0.387 0.682 0.338- 8 1.51 16 0.613 0.704 0.271- 8 1.47 17 0.559 0.689 0.508- 8 1.49 18 0.343 0.712 0.616- 4 1.00 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) 0.467867910 0.242790390 0.471484400 0.557664570 0.475572190 0.366611230 0.332262650 0.378775830 0.658693170 0.270512330 0.644425990 0.626969990 0.327754020 0.250277420 0.557259860 0.601381430 0.330964220 0.431153350 0.267219250 0.514016280 0.726774860 0.528254410 0.638159580 0.371708300 0.317080070 0.125720890 0.638657760 0.213630110 0.263200270 0.461726980 0.674714340 0.249240310 0.329915210 0.685040530 0.349973330 0.554147200 0.122008350 0.489321440 0.746947150 0.341891700 0.532617650 0.855637490 0.387461530 0.682292870 0.338432330 0.613291590 0.704427030 0.271116990 0.559313350 0.688652640 0.508216070 0.342738000 0.712089600 0.615605650 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) 0.46786791 0.24279039 0.47148440 0.55766457 0.47557219 0.36661123 0.33226265 0.37877583 0.65869317 0.27051233 0.64442599 0.62696999 0.32775402 0.25027742 0.55725986 0.60138143 0.33096422 0.43115335 0.26721925 0.51401628 0.72677486 0.52825441 0.63815958 0.37170830 0.31708007 0.12572089 0.63865776 0.21363011 0.26320027 0.46172698 0.67471434 0.24924031 0.32991521 0.68504053 0.34997333 0.55414720 0.12200835 0.48932144 0.74694715 0.34189170 0.53261765 0.85563749 0.38746153 0.68229287 0.33843233 0.61329159 0.70442703 0.27111699 0.55931335 0.68865264 0.50821607 0.34273800 0.71208960 0.61560565 position of ions in cartesian coordinates (Angst): 4.67867910 2.42790390 4.71484400 5.57664570 4.75572190 3.66611230 3.32262650 3.78775830 6.58693170 2.70512330 6.44425990 6.26969990 3.27754020 2.50277420 5.57259860 6.01381430 3.30964220 4.31153350 2.67219250 5.14016280 7.26774860 5.28254410 6.38159580 3.71708300 3.17080070 1.25720890 6.38657760 2.13630110 2.63200270 4.61726980 6.74714340 2.49240310 3.29915210 6.85040530 3.49973330 5.54147200 1.22008350 4.89321440 7.46947150 3.41891700 5.32617650 8.55637490 3.87461530 6.82292870 3.38432330 6.13291590 7.04427030 2.71116990 5.59313350 6.88652640 5.08216070 3.42738000 7.12089600 6.15605650 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 Maximum index for augmentation-charges 4058 (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) : 0.3647656E+03 (-0.1428643E+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 = 855.46504357 -Hartree energ DENC = -2652.30395555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.73788457 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00189426 eigenvalues EBANDS = -270.86009556 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.76558928 eV energy without entropy = 364.76369502 energy(sigma->0) = 364.76495786 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 847 total energy-change (2. order) :-0.3622428E+03 (-0.3502156E+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 = 855.46504357 -Hartree energ DENC = -2652.30395555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.73788457 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00225402 eigenvalues EBANDS = -633.10328256 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.52276205 eV energy without entropy = 2.52050802 energy(sigma->0) = 2.52201071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.9818741E+02 (-0.9785842E+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 = 855.46504357 -Hartree energ DENC = -2652.30395555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.73788457 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02323447 eigenvalues EBANDS = -731.31167075 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.66464570 eV energy without entropy = -95.68788017 energy(sigma->0) = -95.67239053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4383076E+01 (-0.4373065E+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 = 855.46504357 -Hartree energ DENC = -2652.30395555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.73788457 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03305899 eigenvalues EBANDS = -735.70457151 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.04772194 eV energy without entropy = -100.08078093 energy(sigma->0) = -100.05874161 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8783541E-01 (-0.8778529E-01) number of electron 50.0000026 magnetization augmentation part 2.6724141 magnetization Broyden mixing: rms(total) = 0.22114E+01 rms(broyden)= 0.22104E+01 rms(prec ) = 0.27218E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.46504357 -Hartree energ DENC = -2652.30395555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.73788457 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03257114 eigenvalues EBANDS = -735.79191907 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.13555735 eV energy without entropy = -100.16812849 energy(sigma->0) = -100.14641440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8580813E+01 (-0.3103854E+01) number of electron 50.0000022 magnetization augmentation part 2.1093703 magnetization Broyden mixing: rms(total) = 0.11591E+01 rms(broyden)= 0.11588E+01 rms(prec ) = 0.12921E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1630 1.1630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.46504357 -Hartree energ DENC = -2754.76963577 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.47089105 PAW double counting = 3092.38849416 -3030.79609418 entropy T*S EENTRO = 0.01994521 eigenvalues EBANDS = -629.96853961 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.55474438 eV energy without entropy = -91.57468959 energy(sigma->0) = -91.56139278 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8027100E+00 (-0.1813970E+00) number of electron 50.0000021 magnetization augmentation part 2.0232628 magnetization Broyden mixing: rms(total) = 0.48185E+00 rms(broyden)= 0.48179E+00 rms(prec ) = 0.58823E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2600 1.1397 1.3802 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.46504357 -Hartree energ DENC = -2780.22538021 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.51504313 PAW double counting = 4685.61031212 -4624.12839125 entropy T*S EENTRO = 0.01879731 eigenvalues EBANDS = -605.64261023 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75203436 eV energy without entropy = -90.77083167 energy(sigma->0) = -90.75830013 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3784223E+00 (-0.5668550E-01) number of electron 50.0000021 magnetization augmentation part 2.0461319 magnetization Broyden mixing: rms(total) = 0.16766E+00 rms(broyden)= 0.16765E+00 rms(prec ) = 0.22792E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4671 2.2017 1.0998 1.0998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.46504357 -Hartree energ DENC = -2795.00396885 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.74552228 PAW double counting = 5386.83555935 -5325.35426323 entropy T*S EENTRO = 0.01824564 eigenvalues EBANDS = -591.71490199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37361204 eV energy without entropy = -90.39185767 energy(sigma->0) = -90.37969392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8392055E-01 (-0.1381578E-01) number of electron 50.0000021 magnetization augmentation part 2.0491973 magnetization Broyden mixing: rms(total) = 0.43434E-01 rms(broyden)= 0.43410E-01 rms(prec ) = 0.85205E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4941 2.3515 1.1087 1.1087 1.4074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.46504357 -Hartree energ DENC = -2810.92197924 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.77276977 PAW double counting = 5687.70670942 -5626.28105662 entropy T*S EENTRO = 0.01799244 eigenvalues EBANDS = -576.68432202 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28969149 eV energy without entropy = -90.30768393 energy(sigma->0) = -90.29568897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.5723280E-02 (-0.4078267E-02) number of electron 50.0000021 magnetization augmentation part 2.0390267 magnetization Broyden mixing: rms(total) = 0.30477E-01 rms(broyden)= 0.30464E-01 rms(prec ) = 0.53349E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5181 2.2500 2.2500 1.1015 1.1015 0.8873 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.46504357 -Hartree energ DENC = -2819.10313111 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.11918970 PAW double counting = 5722.05379839 -5660.64128997 entropy T*S EENTRO = 0.01790333 eigenvalues EBANDS = -568.83063332 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28396821 eV energy without entropy = -90.30187154 energy(sigma->0) = -90.28993599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3708827E-02 (-0.6255745E-03) number of electron 50.0000021 magnetization augmentation part 2.0401847 magnetization Broyden mixing: rms(total) = 0.16226E-01 rms(broyden)= 0.16224E-01 rms(prec ) = 0.34375E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5192 2.6293 1.9860 1.0563 1.0563 1.1938 1.1938 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.46504357 -Hartree energ DENC = -2820.64108417 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.10418215 PAW double counting = 5677.75249256 -5616.31215865 entropy T*S EENTRO = 0.01777245 eigenvalues EBANDS = -567.30907615 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28767704 eV energy without entropy = -90.30544949 energy(sigma->0) = -90.29360119 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3292018E-02 (-0.6467611E-03) number of electron 50.0000021 magnetization augmentation part 2.0445914 magnetization Broyden mixing: rms(total) = 0.11740E-01 rms(broyden)= 0.11729E-01 rms(prec ) = 0.22671E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5215 2.6172 2.6172 0.9501 1.1270 1.1270 1.1058 1.1058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.46504357 -Hartree energ DENC = -2822.79010987 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16131574 PAW double counting = 5670.97946338 -5609.52526695 entropy T*S EENTRO = 0.01757274 eigenvalues EBANDS = -565.23413886 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29096905 eV energy without entropy = -90.30854179 energy(sigma->0) = -90.29682663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.2959093E-02 (-0.1074111E-03) number of electron 50.0000021 magnetization augmentation part 2.0443910 magnetization Broyden mixing: rms(total) = 0.77635E-02 rms(broyden)= 0.77631E-02 rms(prec ) = 0.14834E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6598 3.4436 2.3349 2.1608 0.9366 1.0911 1.0911 1.1103 1.1103 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.46504357 -Hartree energ DENC = -2823.80179391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15123651 PAW double counting = 5650.92233953 -5589.46384829 entropy T*S EENTRO = 0.01756373 eigenvalues EBANDS = -564.21962048 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29392815 eV energy without entropy = -90.31149188 energy(sigma->0) = -90.29978272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2882831E-02 (-0.1645449E-03) number of electron 50.0000021 magnetization augmentation part 2.0425548 magnetization Broyden mixing: rms(total) = 0.53197E-02 rms(broyden)= 0.53152E-02 rms(prec ) = 0.89793E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7289 4.3869 2.6541 2.1899 1.1355 1.1355 1.0626 0.9313 1.0319 1.0319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.46504357 -Hartree energ DENC = -2825.26881010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18864161 PAW double counting = 5663.58234977 -5602.12511050 entropy T*S EENTRO = 0.01751873 eigenvalues EBANDS = -562.79159525 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29681098 eV energy without entropy = -90.31432971 energy(sigma->0) = -90.30265055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.2203902E-02 (-0.3849421E-04) number of electron 50.0000021 magnetization augmentation part 2.0420637 magnetization Broyden mixing: rms(total) = 0.31100E-02 rms(broyden)= 0.31085E-02 rms(prec ) = 0.51420E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7552 5.1692 2.7039 2.2669 1.0660 1.0660 1.3704 1.0923 1.0923 0.8998 0.8254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.46504357 -Hartree energ DENC = -2825.61099091 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18917054 PAW double counting = 5663.31247634 -5601.85649757 entropy T*S EENTRO = 0.01743076 eigenvalues EBANDS = -562.45079881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29901488 eV energy without entropy = -90.31644565 energy(sigma->0) = -90.30482514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1129275E-02 (-0.3073854E-04) number of electron 50.0000021 magnetization augmentation part 2.0428906 magnetization Broyden mixing: rms(total) = 0.28690E-02 rms(broyden)= 0.28669E-02 rms(prec ) = 0.41935E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8398 5.9115 2.9712 2.4943 1.7781 0.9058 1.0266 1.0266 1.0902 1.0902 0.9714 0.9714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.46504357 -Hartree energ DENC = -2825.71502955 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18683818 PAW double counting = 5662.24160143 -5600.78348933 entropy T*S EENTRO = 0.01740320 eigenvalues EBANDS = -562.34766286 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30014416 eV energy without entropy = -90.31754736 energy(sigma->0) = -90.30594522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.9158893E-03 (-0.1335993E-04) number of electron 50.0000021 magnetization augmentation part 2.0434130 magnetization Broyden mixing: rms(total) = 0.20495E-02 rms(broyden)= 0.20490E-02 rms(prec ) = 0.27342E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8578 6.4886 3.0963 2.5281 2.0451 1.0100 1.0100 1.0957 1.0957 1.0842 0.9067 0.9666 0.9666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.46504357 -Hartree energ DENC = -2825.75750327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18346785 PAW double counting = 5662.38640989 -5600.92709163 entropy T*S EENTRO = 0.01740976 eigenvalues EBANDS = -562.30394741 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30106004 eV energy without entropy = -90.31846980 energy(sigma->0) = -90.30686330 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2579758E-03 (-0.9464799E-05) number of electron 50.0000021 magnetization augmentation part 2.0431438 magnetization Broyden mixing: rms(total) = 0.12124E-02 rms(broyden)= 0.12108E-02 rms(prec ) = 0.16021E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9253 6.7987 3.5775 2.4733 2.4733 1.5871 0.9992 0.9992 1.0972 1.0972 1.0490 1.0490 0.9138 0.9138 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.46504357 -Hartree energ DENC = -2825.74798850 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18237358 PAW double counting = 5663.12183515 -5601.66255968 entropy T*S EENTRO = 0.01741469 eigenvalues EBANDS = -562.31258803 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30131802 eV energy without entropy = -90.31873271 energy(sigma->0) = -90.30712292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 495 total energy-change (2. order) :-0.1760023E-03 (-0.2703710E-05) number of electron 50.0000021 magnetization augmentation part 2.0429189 magnetization Broyden mixing: rms(total) = 0.53281E-03 rms(broyden)= 0.53246E-03 rms(prec ) = 0.69811E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9588 7.3438 4.0549 2.7087 2.3741 1.8206 1.0001 1.0001 1.1046 1.1046 1.0430 1.0430 0.9650 0.9304 0.9304 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.46504357 -Hartree energ DENC = -2825.73903505 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18245797 PAW double counting = 5663.85916885 -5602.40021181 entropy T*S EENTRO = 0.01739846 eigenvalues EBANDS = -562.32146721 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30149402 eV energy without entropy = -90.31889249 energy(sigma->0) = -90.30729351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4348004E-04 (-0.8165591E-06) number of electron 50.0000021 magnetization augmentation part 2.0428320 magnetization Broyden mixing: rms(total) = 0.44834E-03 rms(broyden)= 0.44821E-03 rms(prec ) = 0.56140E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9426 7.5698 4.2672 2.7034 2.2554 1.7871 1.0152 1.0152 1.1374 1.1374 1.3061 1.0905 1.0905 0.9498 0.9498 0.8644 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.46504357 -Hartree energ DENC = -2825.74764038 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18327621 PAW double counting = 5664.21939233 -5602.76076198 entropy T*S EENTRO = 0.01739751 eigenvalues EBANDS = -562.31339595 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30153750 eV energy without entropy = -90.31893501 energy(sigma->0) = -90.30733667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.2330381E-04 (-0.2258822E-06) number of electron 50.0000021 magnetization augmentation part 2.0428452 magnetization Broyden mixing: rms(total) = 0.27724E-03 rms(broyden)= 0.27721E-03 rms(prec ) = 0.35690E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9819 7.6903 4.6764 2.6652 2.6652 1.9168 1.7421 1.0078 1.0078 1.1413 1.1413 1.0934 1.0934 1.0584 0.9432 0.9343 0.9343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.46504357 -Hartree energ DENC = -2825.74178890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18297222 PAW double counting = 5663.76960087 -5602.31109718 entropy T*S EENTRO = 0.01740014 eigenvalues EBANDS = -562.31884273 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30156081 eV energy without entropy = -90.31896095 energy(sigma->0) = -90.30736085 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 455 total energy-change (2. order) :-0.1883677E-04 (-0.3543381E-06) number of electron 50.0000021 magnetization augmentation part 2.0429135 magnetization Broyden mixing: rms(total) = 0.13708E-03 rms(broyden)= 0.13695E-03 rms(prec ) = 0.17823E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9636 7.7420 4.8266 2.7505 2.7505 1.9240 1.4085 1.4085 1.0151 1.0151 1.3883 1.1955 1.1955 0.9924 0.9924 1.0039 0.9054 0.8663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.46504357 -Hartree energ DENC = -2825.72916701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18226729 PAW double counting = 5663.15385168 -5601.69529100 entropy T*S EENTRO = 0.01739984 eigenvalues EBANDS = -562.33083521 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30157964 eV energy without entropy = -90.31897948 energy(sigma->0) = -90.30737959 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2540315E-05 (-0.1423074E-06) number of electron 50.0000021 magnetization augmentation part 2.0429135 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.46504357 -Hartree energ DENC = -2825.72940107 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18231127 PAW double counting = 5663.13350999 -5601.67488889 entropy T*S EENTRO = 0.01739533 eigenvalues EBANDS = -562.33070358 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30158218 eV energy without entropy = -90.31897751 energy(sigma->0) = -90.30738063 -------------------------------------------------------------------------------------------------------- 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 -79.5934 2 -79.7822 3 -79.6324 4 -79.6839 5 -93.0962 6 -93.1474 7 -92.9990 8 -92.8809 9 -39.6420 10 -39.6223 11 -39.6013 12 -39.5829 13 -39.4957 14 -39.5761 15 -39.6876 16 -39.7678 17 -39.9223 18 -43.7356 E-fermi : -5.7500 XC(G=0): -2.6605 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1385 2.00000 2 -23.9417 2.00000 3 -23.6406 2.00000 4 -23.2820 2.00000 5 -14.0767 2.00000 6 -13.5092 2.00000 7 -12.6788 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0.135E+02 0.171E+02 0.256E+02 -.234E-03 0.572E-03 0.142E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67868 2.42790 4.71484 0.030957 0.085723 -0.012707 5.57665 4.75572 3.66611 -0.148612 0.132868 -0.027370 3.32263 3.78776 6.58693 0.035086 0.130138 0.015131 2.70512 6.44426 6.26970 0.756703 1.002573 -0.259721 3.27754 2.50277 5.57260 0.044483 -0.037044 -0.058575 6.01381 3.30964 4.31153 -0.078513 -0.236692 0.103198 2.67219 5.14016 7.26775 -0.025769 -0.191584 0.181238 5.28254 6.38160 3.71708 -0.221991 -0.019840 -0.094038 3.17080 1.25721 6.38658 0.006739 0.038678 -0.056129 2.13630 2.63200 4.61727 0.042900 -0.007496 0.048993 6.74714 2.49240 3.29915 -0.077861 0.206827 0.011782 6.85041 3.49973 5.54147 -0.096494 0.123160 -0.142582 1.22008 4.89321 7.46947 0.013218 0.027759 0.057134 3.41892 5.32618 8.55637 -0.077126 0.120840 -0.210788 3.87462 6.82293 3.38432 0.204566 -0.455515 0.109321 6.13292 7.04427 2.71117 0.296507 0.086247 -0.120281 5.59313 6.88653 5.08216 0.061396 0.076673 0.139916 3.42738 7.12090 6.15606 -0.766189 -1.083314 0.315478 ----------------------------------------------------------------------------------- total drift: -0.016068 0.020934 0.028889 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3015821834 eV energy without entropy= -90.3189775088 energy(sigma->0) = -90.30738063 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.969 0.005 4.211 2 1.231 2.975 0.004 4.210 3 1.234 2.978 0.004 4.217 4 1.240 2.944 0.009 4.192 5 0.671 0.955 0.307 1.933 6 0.669 0.947 0.302 1.917 7 0.671 0.955 0.303 1.929 8 0.684 0.975 0.203 1.862 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.151 0.001 0.000 0.152 12 0.151 0.001 0.000 0.151 13 0.153 0.001 0.000 0.153 14 0.150 0.001 0.000 0.151 15 0.148 0.001 0.000 0.148 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.144 0.005 0.000 0.150 -------------------------------------------------- tot 9.14 15.71 1.14 25.99 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.328 User time (sec): 160.452 System time (sec): 0.876 Elapsed time (sec): 161.498 Maximum memory used (kb): 886188. Average memory used (kb): N/A Minor page faults: 181343 Major page faults: 0 Voluntary context switches: 4845