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 00:51:44 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 0.467 0.242 0.473- 5 1.64 6 1.64 2 0.552 0.475 0.366- 6 1.64 8 1.64 3 0.332 0.380 0.660- 5 1.64 7 1.65 4 0.268 0.644 0.621- 18 0.98 7 1.65 5 0.328 0.249 0.560- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.263 0.515 0.724- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.531 0.638 0.373- 15 1.49 16 1.49 17 1.50 2 1.64 9 0.320 0.126 0.643- 5 1.49 10 0.213 0.260 0.466- 5 1.49 11 0.671 0.256 0.326- 6 1.48 12 0.683 0.356 0.550- 6 1.49 13 0.118 0.489 0.748- 7 1.49 14 0.339 0.547 0.848- 7 1.49 15 0.389 0.671 0.343- 8 1.49 16 0.621 0.704 0.273- 8 1.49 17 0.565 0.690 0.510- 8 1.50 18 0.351 0.697 0.619- 4 0.98 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.467473950 0.242333430 0.473368330 0.552013700 0.475494020 0.366309790 0.331651360 0.379999890 0.659542470 0.268484010 0.643982340 0.620887350 0.328116820 0.249396150 0.560100510 0.598269570 0.331938310 0.430190530 0.262803970 0.515032890 0.723602980 0.531269740 0.638490480 0.372815080 0.319968200 0.126024190 0.642816150 0.213426000 0.259500900 0.465531860 0.671204820 0.256129040 0.325546160 0.682836110 0.356315500 0.550391540 0.118298090 0.489295470 0.747598330 0.338927720 0.546533280 0.847513150 0.389059910 0.671276010 0.343155920 0.620812880 0.703693870 0.273217420 0.564898890 0.689833450 0.509670150 0.350570390 0.697248720 0.618800290 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) 0.46747395 0.24233343 0.47336833 0.55201370 0.47549402 0.36630979 0.33165136 0.37999989 0.65954247 0.26848401 0.64398234 0.62088735 0.32811682 0.24939615 0.56010051 0.59826957 0.33193831 0.43019053 0.26280397 0.51503289 0.72360298 0.53126974 0.63849048 0.37281508 0.31996820 0.12602419 0.64281615 0.21342600 0.25950090 0.46553186 0.67120482 0.25612904 0.32554616 0.68283611 0.35631550 0.55039154 0.11829809 0.48929547 0.74759833 0.33892772 0.54653328 0.84751315 0.38905991 0.67127601 0.34315592 0.62081288 0.70369387 0.27321742 0.56489889 0.68983345 0.50967015 0.35057039 0.69724872 0.61880029 position of ions in cartesian coordinates (Angst): 4.67473950 2.42333430 4.73368330 5.52013700 4.75494020 3.66309790 3.31651360 3.79999890 6.59542470 2.68484010 6.43982340 6.20887350 3.28116820 2.49396150 5.60100510 5.98269570 3.31938310 4.30190530 2.62803970 5.15032890 7.23602980 5.31269740 6.38490480 3.72815080 3.19968200 1.26024190 6.42816150 2.13426000 2.59500900 4.65531860 6.71204820 2.56129040 3.25546160 6.82836110 3.56315500 5.50391540 1.18298090 4.89295470 7.47598330 3.38927720 5.46533280 8.47513150 3.89059910 6.71276010 3.43155920 6.20812880 7.03693870 2.73217420 5.64898890 6.89833450 5.09670150 3.50570390 6.97248720 6.18800290 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1338 Maximum index for augmentation-charges 4066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3664519E+03 (-0.1429678E+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 = 871.97802805 -Hartree energ DENC = -2666.65494144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86979659 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00664688 eigenvalues EBANDS = -271.45918891 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.45186540 eV energy without entropy = 366.45851228 energy(sigma->0) = 366.45408102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3630306E+03 (-0.3496658E+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 = 871.97802805 -Hartree energ DENC = -2666.65494144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86979659 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00249304 eigenvalues EBANDS = -634.49891683 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.42127740 eV energy without entropy = 3.41878436 energy(sigma->0) = 3.42044639 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9918938E+02 (-0.9884921E+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 = 871.97802805 -Hartree energ DENC = -2666.65494144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86979659 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02021926 eigenvalues EBANDS = -733.70601855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.76809809 eV energy without entropy = -95.78831736 energy(sigma->0) = -95.77483785 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.4422358E+01 (-0.4413217E+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 = 871.97802805 -Hartree energ DENC = -2666.65494144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86979659 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02658534 eigenvalues EBANDS = -738.13474246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19045593 eV energy without entropy = -100.21704127 energy(sigma->0) = -100.19931771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8782566E-01 (-0.8777264E-01) number of electron 50.0000081 magnetization augmentation part 2.6696804 magnetization Broyden mixing: rms(total) = 0.22219E+01 rms(broyden)= 0.22209E+01 rms(prec ) = 0.27315E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.97802805 -Hartree energ DENC = -2666.65494144 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86979659 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02612829 eigenvalues EBANDS = -738.22211106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27828159 eV energy without entropy = -100.30440987 energy(sigma->0) = -100.28699102 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8599025E+01 (-0.3110111E+01) number of electron 50.0000071 magnetization augmentation part 2.1062258 magnetization Broyden mixing: rms(total) = 0.11676E+01 rms(broyden)= 0.11673E+01 rms(prec ) = 0.13006E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1676 1.1676 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.97802805 -Hartree energ DENC = -2769.50553742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62263438 PAW double counting = 3106.40105216 -3044.81232023 entropy T*S EENTRO = 0.01830249 eigenvalues EBANDS = -632.01656760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67925697 eV energy without entropy = -91.69755946 energy(sigma->0) = -91.68535780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8122032E+00 (-0.1816134E+00) number of electron 50.0000070 magnetization augmentation part 2.0206117 magnetization Broyden mixing: rms(total) = 0.48406E+00 rms(broyden)= 0.48399E+00 rms(prec ) = 0.59007E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2644 1.1360 1.3927 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.97802805 -Hartree energ DENC = -2795.53376207 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.70059728 PAW double counting = 4729.07612879 -4667.59570320 entropy T*S EENTRO = 0.01686723 eigenvalues EBANDS = -607.14436100 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86705372 eV energy without entropy = -90.88392095 energy(sigma->0) = -90.87267613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3803192E+00 (-0.5597531E-01) number of electron 50.0000070 magnetization augmentation part 2.0436691 magnetization Broyden mixing: rms(total) = 0.16719E+00 rms(broyden)= 0.16717E+00 rms(prec ) = 0.22743E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 2.2072 1.1006 1.1006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.97802805 -Hartree energ DENC = -2810.60057807 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.94540432 PAW double counting = 5450.02529200 -5388.54745891 entropy T*S EENTRO = 0.01631644 eigenvalues EBANDS = -592.93888957 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48673455 eV energy without entropy = -90.50305099 energy(sigma->0) = -90.49217336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8434344E-01 (-0.1356035E-01) number of electron 50.0000070 magnetization augmentation part 2.0468247 magnetization Broyden mixing: rms(total) = 0.42787E-01 rms(broyden)= 0.42764E-01 rms(prec ) = 0.84846E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5171 2.3688 1.1075 1.1075 1.4845 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.97802805 -Hartree energ DENC = -2826.59998994 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.97412331 PAW double counting = 5759.20679218 -5697.78482807 entropy T*S EENTRO = 0.01602352 eigenvalues EBANDS = -577.82769136 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40239111 eV energy without entropy = -90.41841463 energy(sigma->0) = -90.40773228 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.5383244E-02 (-0.4533217E-02) number of electron 50.0000070 magnetization augmentation part 2.0359168 magnetization Broyden mixing: rms(total) = 0.31499E-01 rms(broyden)= 0.31486E-01 rms(prec ) = 0.53707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5436 2.2883 2.2883 0.9087 1.1163 1.1163 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.97802805 -Hartree energ DENC = -2835.25714190 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33672911 PAW double counting = 5793.96943512 -5732.56133008 entropy T*S EENTRO = 0.01572700 eigenvalues EBANDS = -569.51360637 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39700786 eV energy without entropy = -90.41273487 energy(sigma->0) = -90.40225020 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3864538E-02 (-0.6665522E-03) number of electron 50.0000070 magnetization augmentation part 2.0380124 magnetization Broyden mixing: rms(total) = 0.14268E-01 rms(broyden)= 0.14266E-01 rms(prec ) = 0.32493E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5490 2.6836 1.9442 1.0373 1.1605 1.2343 1.2343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.97802805 -Hartree energ DENC = -2836.37170734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29380183 PAW double counting = 5742.64519919 -5681.20497636 entropy T*S EENTRO = 0.01558947 eigenvalues EBANDS = -568.39195845 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40087240 eV energy without entropy = -90.41646187 energy(sigma->0) = -90.40606889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.3540445E-02 (-0.6885963E-03) number of electron 50.0000070 magnetization augmentation part 2.0424333 magnetization Broyden mixing: rms(total) = 0.12636E-01 rms(broyden)= 0.12625E-01 rms(prec ) = 0.22784E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5219 2.6774 2.5626 0.9515 1.1280 1.1280 1.1029 1.1029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.97802805 -Hartree energ DENC = -2838.74363110 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36214948 PAW double counting = 5739.88140416 -5678.42772593 entropy T*S EENTRO = 0.01546758 eigenvalues EBANDS = -566.10525628 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40441285 eV energy without entropy = -90.41988042 energy(sigma->0) = -90.40956871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.2712204E-02 (-0.1331898E-03) number of electron 50.0000070 magnetization augmentation part 2.0415734 magnetization Broyden mixing: rms(total) = 0.76659E-02 rms(broyden)= 0.76651E-02 rms(prec ) = 0.14627E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6627 3.4091 2.4912 2.0941 0.9298 1.0909 1.0909 1.0979 1.0979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.97802805 -Hartree energ DENC = -2839.61044821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34766671 PAW double counting = 5720.46551722 -5659.00900728 entropy T*S EENTRO = 0.01545582 eigenvalues EBANDS = -565.22948855 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40712505 eV energy without entropy = -90.42258087 energy(sigma->0) = -90.41227699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2942490E-02 (-0.1491867E-03) number of electron 50.0000070 magnetization augmentation part 2.0399569 magnetization Broyden mixing: rms(total) = 0.58456E-02 rms(broyden)= 0.58418E-02 rms(prec ) = 0.92561E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7233 4.4011 2.5281 2.3245 1.1430 1.1430 1.0772 0.9007 0.9961 0.9961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.97802805 -Hartree energ DENC = -2841.06040274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38389696 PAW double counting = 5731.81114347 -5670.35590905 entropy T*S EENTRO = 0.01540289 eigenvalues EBANDS = -563.81737833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41006754 eV energy without entropy = -90.42547043 energy(sigma->0) = -90.41520184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2139990E-02 (-0.4097637E-04) number of electron 50.0000070 magnetization augmentation part 2.0388962 magnetization Broyden mixing: rms(total) = 0.45114E-02 rms(broyden)= 0.45101E-02 rms(prec ) = 0.65800E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7642 5.1228 2.6615 2.3412 1.0701 1.0701 1.3927 1.0769 1.0769 0.9150 0.9150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.97802805 -Hartree energ DENC = -2841.55961126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39600173 PAW double counting = 5735.93455687 -5674.48219389 entropy T*S EENTRO = 0.01536210 eigenvalues EBANDS = -563.32950234 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41220753 eV energy without entropy = -90.42756963 energy(sigma->0) = -90.41732823 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1240676E-02 (-0.6844147E-04) number of electron 50.0000070 magnetization augmentation part 2.0406479 magnetization Broyden mixing: rms(total) = 0.34207E-02 rms(broyden)= 0.34167E-02 rms(prec ) = 0.48063E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8651 5.8266 3.0229 2.6435 1.7403 1.0164 1.0164 1.1477 1.1477 1.1079 0.9821 0.8642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.97802805 -Hartree energ DENC = -2841.51804391 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38423747 PAW double counting = 5731.06341114 -5669.60695104 entropy T*S EENTRO = 0.01534974 eigenvalues EBANDS = -563.36463085 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41344821 eV energy without entropy = -90.42879794 energy(sigma->0) = -90.41856479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.8736837E-03 (-0.1989888E-04) number of electron 50.0000070 magnetization augmentation part 2.0406941 magnetization Broyden mixing: rms(total) = 0.19358E-02 rms(broyden)= 0.19351E-02 rms(prec ) = 0.24854E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8360 6.4250 3.0631 2.4918 2.0185 0.9910 0.9910 1.1295 1.1295 1.0081 1.0081 0.9462 0.8298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.97802805 -Hartree energ DENC = -2841.58443014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38334931 PAW double counting = 5732.96046932 -5671.50412032 entropy T*S EENTRO = 0.01536259 eigenvalues EBANDS = -563.29813191 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41432189 eV energy without entropy = -90.42968448 energy(sigma->0) = -90.41944276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1407068E-03 (-0.3501040E-05) number of electron 50.0000070 magnetization augmentation part 2.0407098 magnetization Broyden mixing: rms(total) = 0.14188E-02 rms(broyden)= 0.14186E-02 rms(prec ) = 0.18659E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8789 6.4953 3.2084 2.4851 2.4851 1.5714 0.9881 0.9881 1.1378 1.1378 1.0791 1.0791 0.8854 0.8854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.97802805 -Hartree energ DENC = -2841.53161287 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37999981 PAW double counting = 5732.05474834 -5670.59791315 entropy T*S EENTRO = 0.01535720 eigenvalues EBANDS = -563.34822117 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41446260 eV energy without entropy = -90.42981980 energy(sigma->0) = -90.41958166 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2589680E-03 (-0.6192519E-05) number of electron 50.0000070 magnetization augmentation part 2.0402519 magnetization Broyden mixing: rms(total) = 0.52006E-03 rms(broyden)= 0.51899E-03 rms(prec ) = 0.70953E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9176 7.2633 4.0121 2.6426 2.3397 1.6522 0.9750 0.9750 1.1109 1.1109 1.0708 1.0708 0.9231 0.8503 0.8503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.97802805 -Hartree energ DENC = -2841.54485354 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38108438 PAW double counting = 5734.00711201 -5672.55070715 entropy T*S EENTRO = 0.01535127 eigenvalues EBANDS = -563.33588777 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41472156 eV energy without entropy = -90.43007283 energy(sigma->0) = -90.41983865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2667659E-04 (-0.4783636E-06) number of electron 50.0000070 magnetization augmentation part 2.0402161 magnetization Broyden mixing: rms(total) = 0.55146E-03 rms(broyden)= 0.55136E-03 rms(prec ) = 0.69954E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9246 7.4144 4.1533 2.7027 2.2584 1.9785 1.0107 1.0107 1.1176 1.1176 1.1646 1.1646 0.9936 0.9936 0.9278 0.8612 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.97802805 -Hartree energ DENC = -2841.54215909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38103111 PAW double counting = 5734.08469273 -5672.62839309 entropy T*S EENTRO = 0.01535139 eigenvalues EBANDS = -563.33845053 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41474824 eV energy without entropy = -90.43009963 energy(sigma->0) = -90.41986537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 403 total energy-change (2. order) :-0.4142173E-04 (-0.5286198E-06) number of electron 50.0000070 magnetization augmentation part 2.0402165 magnetization Broyden mixing: rms(total) = 0.32367E-03 rms(broyden)= 0.32355E-03 rms(prec ) = 0.41129E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9651 7.7251 4.6704 2.8335 2.6027 2.0312 0.9972 0.9972 1.1454 1.1454 1.4287 1.1340 1.1340 0.9154 0.9154 0.8830 0.8830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.97802805 -Hartree energ DENC = -2841.54125575 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38133415 PAW double counting = 5733.58289242 -5672.12678646 entropy T*S EENTRO = 0.01535260 eigenvalues EBANDS = -563.33950588 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41478966 eV energy without entropy = -90.43014226 energy(sigma->0) = -90.41990720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1676429E-04 (-0.3883999E-06) number of electron 50.0000070 magnetization augmentation part 2.0402881 magnetization Broyden mixing: rms(total) = 0.23283E-03 rms(broyden)= 0.23273E-03 rms(prec ) = 0.29265E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9130 7.7814 4.7217 2.7464 2.7464 2.1184 1.6904 0.9916 0.9916 1.0909 1.0909 1.0922 1.0922 0.8951 0.8951 0.8933 0.8933 0.7903 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.97802805 -Hartree energ DENC = -2841.52661369 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38055597 PAW double counting = 5732.99934565 -5671.54313167 entropy T*S EENTRO = 0.01535240 eigenvalues EBANDS = -563.35349433 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41480643 eV energy without entropy = -90.43015883 energy(sigma->0) = -90.41992389 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2762922E-05 (-0.1256267E-06) number of electron 50.0000070 magnetization augmentation part 2.0402881 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.97802805 -Hartree energ DENC = -2841.52493914 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38043410 PAW double counting = 5732.89510738 -5671.43885414 entropy T*S EENTRO = 0.01535108 eigenvalues EBANDS = -563.35508773 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41480919 eV energy without entropy = -90.43016027 energy(sigma->0) = -90.41992622 -------------------------------------------------------------------------------------------------------- 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 -79.6519 2 -79.7124 3 -79.6755 4 -79.6363 5 -93.1162 6 -93.0917 7 -92.9841 8 -92.8322 9 -39.6572 10 -39.6404 11 -39.6418 12 -39.6184 13 -39.6380 14 -39.6179 15 -39.7164 16 -39.7668 17 -39.8723 18 -43.8570 E-fermi : -5.7825 XC(G=0): -2.6520 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2072 2.00000 2 -24.0057 2.00000 3 -23.6706 2.00000 4 -23.3345 2.00000 5 -14.0709 2.00000 6 -13.4352 2.00000 7 -12.5844 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0.175E+02 0.135E+02 0.288E+02 -.200E-02 0.878E-03 0.814E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67474 2.42333 4.73368 0.006646 0.003871 -0.011721 5.52014 4.75494 3.66310 0.014498 0.023196 -0.026862 3.31651 3.80000 6.59542 -0.022126 -0.018331 0.011233 2.68484 6.43982 6.20887 0.277145 0.277324 -0.066039 3.28117 2.49396 5.60101 0.003492 0.010673 0.010882 5.98270 3.31938 4.30191 0.005012 -0.011203 0.003603 2.62804 5.15033 7.23603 -0.012132 -0.059425 0.068462 5.31270 6.38490 3.72815 -0.033055 -0.010929 -0.020747 3.19968 1.26024 6.42816 -0.000083 0.003050 -0.004871 2.13426 2.59501 4.65532 -0.005025 0.005873 0.015078 6.71205 2.56129 3.25546 -0.006995 -0.021575 -0.007267 6.82836 3.56316 5.50392 0.014242 0.021417 0.014316 1.18298 4.89295 7.47598 0.028228 0.019598 -0.005126 3.38928 5.46533 8.47513 -0.011727 -0.040991 0.052232 3.89060 6.71276 3.43156 0.019265 0.005583 -0.033352 6.20813 7.03694 2.73217 0.022498 0.007849 0.004658 5.64899 6.89833 5.09670 0.000138 0.000900 0.006227 3.50570 6.97249 6.18800 -0.300022 -0.216881 -0.010704 ----------------------------------------------------------------------------------- total drift: -0.003280 0.020103 0.011427 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4148091905 eV energy without entropy= -90.4301602662 energy(sigma->0) = -90.41992622 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.972 0.005 4.215 2 1.232 2.980 0.005 4.217 3 1.235 2.977 0.004 4.216 4 1.246 2.941 0.010 4.198 5 0.671 0.957 0.306 1.934 6 0.671 0.958 0.309 1.938 7 0.674 0.963 0.302 1.939 8 0.687 0.978 0.206 1.870 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 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 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.843 User time (sec): 159.935 System time (sec): 0.908 Elapsed time (sec): 161.034 Maximum memory used (kb): 889208. Average memory used (kb): N/A Minor page faults: 177010 Major page faults: 0 Voluntary context switches: 3823