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 23:08:04 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 0.470 0.218 0.483- 5 1.65 6 1.65 2 0.550 0.464 0.402- 6 1.63 8 1.64 3 0.333 0.355 0.674- 7 1.65 5 1.65 4 0.367 0.589 0.550- 7 1.64 8 1.65 5 0.332 0.225 0.572- 9 1.49 10 1.50 1 1.65 3 1.65 6 0.599 0.314 0.443- 11 1.48 12 1.50 2 1.63 1 1.65 7 0.298 0.516 0.680- 14 1.49 13 1.49 4 1.64 3 1.65 8 0.501 0.611 0.456- 17 1.48 16 1.48 2 1.64 4 1.65 9 0.328 0.105 0.660- 5 1.49 10 0.215 0.234 0.479- 5 1.50 11 0.663 0.252 0.324- 6 1.48 12 0.693 0.329 0.558- 6 1.50 13 0.150 0.537 0.675- 7 1.49 14 0.354 0.571 0.807- 7 1.49 15 0.347 0.813 0.418- 18 0.76 16 0.485 0.684 0.328- 8 1.48 17 0.601 0.680 0.541- 8 1.48 18 0.325 0.777 0.482- 15 0.76 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.470426220 0.217854350 0.482787210 0.549603710 0.463678690 0.402053900 0.332922650 0.355373880 0.674061680 0.366894560 0.589195270 0.550242770 0.332163450 0.225018210 0.572465410 0.599122210 0.313553690 0.442651210 0.297764300 0.516141830 0.680117730 0.500778180 0.610689990 0.455930210 0.327909220 0.104804410 0.659830350 0.214833920 0.233971940 0.479091020 0.663109420 0.252400290 0.323531200 0.693380910 0.328866820 0.557743460 0.149788540 0.536783720 0.675366260 0.353644500 0.571264420 0.807103750 0.346686780 0.812566080 0.417730210 0.484645630 0.684161280 0.327893620 0.601048240 0.679599940 0.540812540 0.325363720 0.776593140 0.481645430 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) 0.47042622 0.21785435 0.48278721 0.54960371 0.46367869 0.40205390 0.33292265 0.35537388 0.67406168 0.36689456 0.58919527 0.55024277 0.33216345 0.22501821 0.57246541 0.59912221 0.31355369 0.44265121 0.29776430 0.51614183 0.68011773 0.50077818 0.61068999 0.45593021 0.32790922 0.10480441 0.65983035 0.21483392 0.23397194 0.47909102 0.66310942 0.25240029 0.32353120 0.69338091 0.32886682 0.55774346 0.14978854 0.53678372 0.67536626 0.35364450 0.57126442 0.80710375 0.34668678 0.81256608 0.41773021 0.48464563 0.68416128 0.32789362 0.60104824 0.67959994 0.54081254 0.32536372 0.77659314 0.48164543 position of ions in cartesian coordinates (Angst): 4.70426220 2.17854350 4.82787210 5.49603710 4.63678690 4.02053900 3.32922650 3.55373880 6.74061680 3.66894560 5.89195270 5.50242770 3.32163450 2.25018210 5.72465410 5.99122210 3.13553690 4.42651210 2.97764300 5.16141830 6.80117730 5.00778180 6.10689990 4.55930210 3.27909220 1.04804410 6.59830350 2.14833920 2.33971940 4.79091020 6.63109420 2.52400290 3.23531200 6.93380910 3.28866820 5.57743460 1.49788540 5.36783720 6.75366260 3.53644500 5.71264420 8.07103750 3.46686780 8.12566080 4.17730210 4.84645630 6.84161280 3.27893620 6.01048240 6.79599940 5.40812540 3.25363720 7.76593140 4.81645430 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1346 Maximum index for augmentation-charges 4068 (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) : 0.3771127E+03 (-0.1427495E+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 = 1121.61570299 -Hartree energ DENC = -2912.66045101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37619192 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00599260 eigenvalues EBANDS = -264.94956751 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 377.11268698 eV energy without entropy = 377.10669437 energy(sigma->0) = 377.11068944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3727733E+03 (-0.3595234E+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 = 1121.61570299 -Hartree energ DENC = -2912.66045101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37619192 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00620838 eigenvalues EBANDS = -637.72307380 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.33939647 eV energy without entropy = 4.33318809 energy(sigma->0) = 4.33732701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1005638E+03 (-0.1002288E+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 = 1121.61570299 -Hartree energ DENC = -2912.66045101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37619192 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01609828 eigenvalues EBANDS = -738.29676262 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.22440245 eV energy without entropy = -96.24050073 energy(sigma->0) = -96.22976855 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4493393E+01 (-0.4482992E+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 = 1121.61570299 -Hartree energ DENC = -2912.66045101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37619192 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02269683 eigenvalues EBANDS = -742.79675456 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.71779584 eV energy without entropy = -100.74049267 energy(sigma->0) = -100.72536145 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8901287E-01 (-0.8897177E-01) number of electron 50.0000033 magnetization augmentation part 2.6941941 magnetization Broyden mixing: rms(total) = 0.22597E+01 rms(broyden)= 0.22588E+01 rms(prec ) = 0.27606E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.61570299 -Hartree energ DENC = -2912.66045101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.37619192 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02221287 eigenvalues EBANDS = -742.88528348 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.80680872 eV energy without entropy = -100.82902159 energy(sigma->0) = -100.81421301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8552849E+01 (-0.3062129E+01) number of electron 50.0000026 magnetization augmentation part 2.1264870 magnetization Broyden mixing: rms(total) = 0.11824E+01 rms(broyden)= 0.11820E+01 rms(prec ) = 0.13144E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1900 1.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.61570299 -Hartree energ DENC = -3014.18894827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.11483979 PAW double counting = 3146.57908030 -3084.95540672 entropy T*S EENTRO = 0.02079286 eigenvalues EBANDS = -638.07517214 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.25396000 eV energy without entropy = -92.27475286 energy(sigma->0) = -92.26089095 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8538707E+00 (-0.1645775E+00) number of electron 50.0000026 magnetization augmentation part 2.0404667 magnetization Broyden mixing: rms(total) = 0.48060E+00 rms(broyden)= 0.48053E+00 rms(prec ) = 0.58531E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2773 1.1111 1.4435 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.61570299 -Hartree energ DENC = -3040.64531145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.24717891 PAW double counting = 4842.95261178 -4781.44758203 entropy T*S EENTRO = 0.01775544 eigenvalues EBANDS = -612.77559616 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.40008933 eV energy without entropy = -91.41784477 energy(sigma->0) = -91.40600781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3799203E+00 (-0.5538648E-01) number of electron 50.0000026 magnetization augmentation part 2.0596849 magnetization Broyden mixing: rms(total) = 0.16224E+00 rms(broyden)= 0.16222E+00 rms(prec ) = 0.22260E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4693 2.1862 1.1108 1.1108 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.61570299 -Hartree energ DENC = -3056.53411137 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.53599094 PAW double counting = 5606.98841585 -5545.49177512 entropy T*S EENTRO = 0.01548549 eigenvalues EBANDS = -597.78502905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.02016907 eV energy without entropy = -91.03565457 energy(sigma->0) = -91.02533090 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8439265E-01 (-0.1316255E-01) number of electron 50.0000026 magnetization augmentation part 2.0619298 magnetization Broyden mixing: rms(total) = 0.42499E-01 rms(broyden)= 0.42477E-01 rms(prec ) = 0.86830E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5842 2.4550 1.0965 1.0965 1.6889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.61570299 -Hartree energ DENC = -3072.48844656 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52671542 PAW double counting = 5901.86443161 -5840.42126375 entropy T*S EENTRO = 0.01519896 eigenvalues EBANDS = -582.68326629 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.93577642 eV energy without entropy = -90.95097538 energy(sigma->0) = -90.94084274 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.9791398E-02 (-0.4818221E-02) number of electron 50.0000026 magnetization augmentation part 2.0511548 magnetization Broyden mixing: rms(total) = 0.31176E-01 rms(broyden)= 0.31164E-01 rms(prec ) = 0.54110E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6275 2.4552 2.4552 0.9363 1.1454 1.1454 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.61570299 -Hartree energ DENC = -3082.82929678 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93277131 PAW double counting = 5918.50519510 -5857.07792259 entropy T*S EENTRO = 0.01543865 eigenvalues EBANDS = -572.72302490 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.92598502 eV energy without entropy = -90.94142367 energy(sigma->0) = -90.93113124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4160250E-02 (-0.1137042E-02) number of electron 50.0000026 magnetization augmentation part 2.0574322 magnetization Broyden mixing: rms(total) = 0.13074E-01 rms(broyden)= 0.13067E-01 rms(prec ) = 0.29853E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6289 2.7624 2.0859 1.6467 0.9488 1.1647 1.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.61570299 -Hartree energ DENC = -3083.90173872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83776476 PAW double counting = 5836.78058961 -5775.30850206 entropy T*S EENTRO = 0.01531873 eigenvalues EBANDS = -571.60443178 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.93014527 eV energy without entropy = -90.94546400 energy(sigma->0) = -90.93525151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.3202327E-02 (-0.3778610E-03) number of electron 50.0000026 magnetization augmentation part 2.0595666 magnetization Broyden mixing: rms(total) = 0.13391E-01 rms(broyden)= 0.13389E-01 rms(prec ) = 0.21910E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6899 3.2076 2.6350 1.7256 1.0170 1.0170 1.1137 1.1137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.61570299 -Hartree energ DENC = -3086.72013366 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.92242777 PAW double counting = 5849.13405776 -5787.65461422 entropy T*S EENTRO = 0.01524129 eigenvalues EBANDS = -568.88118072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.93334760 eV energy without entropy = -90.94858889 energy(sigma->0) = -90.93842803 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 725 total energy-change (2. order) :-0.3400386E-02 (-0.1413455E-03) number of electron 50.0000026 magnetization augmentation part 2.0571882 magnetization Broyden mixing: rms(total) = 0.59548E-02 rms(broyden)= 0.59526E-02 rms(prec ) = 0.10991E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7628 4.0236 2.4466 2.2659 0.9429 1.0893 1.0893 1.1223 1.1223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.61570299 -Hartree energ DENC = -3088.15071524 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.93137909 PAW double counting = 5845.74472636 -5784.26597087 entropy T*S EENTRO = 0.01530605 eigenvalues EBANDS = -567.46232756 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.93674799 eV energy without entropy = -90.95205403 energy(sigma->0) = -90.94185000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2800064E-02 (-0.9224959E-04) number of electron 50.0000026 magnetization augmentation part 2.0553892 magnetization Broyden mixing: rms(total) = 0.49775E-02 rms(broyden)= 0.49751E-02 rms(prec ) = 0.76885E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9082 5.3859 2.6818 2.3497 1.5500 0.9167 1.1032 1.1032 1.0416 1.0416 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.61570299 -Hartree energ DENC = -3089.21374355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96329879 PAW double counting = 5860.11832880 -5798.64268748 entropy T*S EENTRO = 0.01533117 eigenvalues EBANDS = -566.43092996 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.93954805 eV energy without entropy = -90.95487922 energy(sigma->0) = -90.94465844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2762287E-02 (-0.3008924E-04) number of electron 50.0000026 magnetization augmentation part 2.0554044 magnetization Broyden mixing: rms(total) = 0.37842E-02 rms(broyden)= 0.37837E-02 rms(prec ) = 0.51981E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9593 6.2548 2.8253 2.3719 1.9300 1.0994 1.0994 0.9341 0.9341 1.0723 1.0723 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.61570299 -Hartree energ DENC = -3089.46604053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96050457 PAW double counting = 5859.11461541 -5797.64057994 entropy T*S EENTRO = 0.01534231 eigenvalues EBANDS = -566.17700634 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94231034 eV energy without entropy = -90.95765264 energy(sigma->0) = -90.94742444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.1172996E-02 (-0.3619447E-04) number of electron 50.0000026 magnetization augmentation part 2.0569874 magnetization Broyden mixing: rms(total) = 0.23276E-02 rms(broyden)= 0.23254E-02 rms(prec ) = 0.32172E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0205 6.8332 3.2719 2.5683 2.0024 1.0585 1.0585 1.2583 1.1625 1.1625 0.9247 0.9247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.61570299 -Hartree energ DENC = -3089.29240035 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94442408 PAW double counting = 5851.89441303 -5790.41720018 entropy T*S EENTRO = 0.01533006 eigenvalues EBANDS = -566.33890416 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94348333 eV energy without entropy = -90.95881340 energy(sigma->0) = -90.94859335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.6419972E-03 (-0.9984680E-05) number of electron 50.0000026 magnetization augmentation part 2.0568451 magnetization Broyden mixing: rms(total) = 0.16002E-02 rms(broyden)= 0.15996E-02 rms(prec ) = 0.20014E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9957 7.0104 3.5370 2.5952 2.1698 1.7178 1.0877 1.0877 1.1120 1.1120 0.9255 0.9255 0.6678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.61570299 -Hartree energ DENC = -3089.30687821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94511229 PAW double counting = 5853.32226373 -5791.84554124 entropy T*S EENTRO = 0.01534089 eigenvalues EBANDS = -566.32527698 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94412533 eV energy without entropy = -90.95946622 energy(sigma->0) = -90.94923896 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1811602E-03 (-0.4065299E-05) number of electron 50.0000026 magnetization augmentation part 2.0565349 magnetization Broyden mixing: rms(total) = 0.11952E-02 rms(broyden)= 0.11949E-02 rms(prec ) = 0.14918E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9988 7.2671 3.8407 2.6090 2.3607 1.8355 0.9878 0.9878 1.1188 1.1188 1.0344 1.0344 0.8985 0.8906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.61570299 -Hartree energ DENC = -3089.29914535 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94531744 PAW double counting = 5854.00414290 -5792.52762959 entropy T*S EENTRO = 0.01534417 eigenvalues EBANDS = -566.33319024 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94430649 eV energy without entropy = -90.95965066 energy(sigma->0) = -90.94942121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.7732866E-04 (-0.1505543E-05) number of electron 50.0000026 magnetization augmentation part 2.0563934 magnetization Broyden mixing: rms(total) = 0.45864E-03 rms(broyden)= 0.45823E-03 rms(prec ) = 0.60304E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9471 7.3875 3.9525 2.6076 2.3891 1.7663 1.0455 1.0455 1.1113 1.1113 1.0778 1.0778 0.8991 0.8944 0.8944 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.61570299 -Hartree energ DENC = -3089.29152621 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94519805 PAW double counting = 5854.27599359 -5792.79966514 entropy T*S EENTRO = 0.01534185 eigenvalues EBANDS = -566.34058014 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94438382 eV energy without entropy = -90.95972566 energy(sigma->0) = -90.94949777 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2704002E-04 (-0.1022356E-05) number of electron 50.0000026 magnetization augmentation part 2.0564871 magnetization Broyden mixing: rms(total) = 0.30902E-03 rms(broyden)= 0.30865E-03 rms(prec ) = 0.41050E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9831 7.7124 4.4360 2.5776 2.5776 1.6520 1.6520 1.0249 1.0249 1.1330 1.1330 1.0886 1.0886 0.9246 0.9246 0.7973 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.61570299 -Hartree energ DENC = -3089.27783606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94429835 PAW double counting = 5854.09719536 -5792.62064946 entropy T*S EENTRO = 0.01533992 eigenvalues EBANDS = -566.35361316 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94441086 eV energy without entropy = -90.95975078 energy(sigma->0) = -90.94952417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 404 total energy-change (2. order) :-0.3114216E-04 (-0.3963573E-06) number of electron 50.0000026 magnetization augmentation part 2.0564626 magnetization Broyden mixing: rms(total) = 0.22798E-03 rms(broyden)= 0.22791E-03 rms(prec ) = 0.29864E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9795 7.8931 4.7243 2.8316 2.5416 1.8813 1.8813 1.0117 1.0117 1.0855 1.0855 1.1202 1.1202 0.9416 0.9416 0.8002 0.8002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.61570299 -Hartree energ DENC = -3089.28075446 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94455275 PAW double counting = 5854.47990814 -5793.00349886 entropy T*S EENTRO = 0.01534209 eigenvalues EBANDS = -566.35084584 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94444200 eV energy without entropy = -90.95978409 energy(sigma->0) = -90.94955603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1050571E-04 (-0.1416340E-06) number of electron 50.0000026 magnetization augmentation part 2.0564413 magnetization Broyden mixing: rms(total) = 0.17529E-03 rms(broyden)= 0.17528E-03 rms(prec ) = 0.21974E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9916 7.9626 4.9089 2.9062 2.5545 1.9726 1.9726 1.0824 1.0824 1.2405 1.2405 1.1719 1.1719 0.9923 0.9923 0.9043 0.9043 0.7967 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.61570299 -Hartree energ DENC = -3089.28633661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94497366 PAW double counting = 5854.77949922 -5793.30316247 entropy T*S EENTRO = 0.01534135 eigenvalues EBANDS = -566.34562184 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94445251 eV energy without entropy = -90.95979386 energy(sigma->0) = -90.94956629 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 422 total energy-change (2. order) :-0.4766783E-05 (-0.1524224E-06) number of electron 50.0000026 magnetization augmentation part 2.0564413 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1121.61570299 -Hartree energ DENC = -3089.28807928 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.94512662 PAW double counting = 5854.82354149 -5793.34723318 entropy T*S EENTRO = 0.01534021 eigenvalues EBANDS = -566.34400732 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.94445727 eV energy without entropy = -90.95979749 energy(sigma->0) = -90.94957068 -------------------------------------------------------------------------------------------------------- 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 -79.6506 2 -79.6583 3 -79.7101 4 -79.7943 5 -93.1579 6 -93.0874 7 -93.2293 8 -93.1742 9 -39.6461 10 -39.6591 11 -39.6731 12 -39.6225 13 -39.7397 14 -39.7244 15 -40.2557 16 -39.6364 17 -39.7153 18 -40.4164 E-fermi : -5.7360 XC(G=0): -2.5769 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3476 2.00000 2 -23.8038 2.00000 3 -23.7777 2.00000 4 -23.2268 2.00000 5 -14.2778 2.00000 6 -13.0426 2.00000 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-.181E+00 0.126E+02 0.153E+02 -.106E-02 -.559E-03 -.163E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.70426 2.17854 4.82787 0.074800 0.193113 0.092205 5.49604 4.63679 4.02054 0.096183 0.037570 -0.002815 3.32923 3.55374 6.74062 -0.075545 -0.049234 -0.020483 3.66895 5.89195 5.50243 -0.030133 -0.059192 -0.083794 3.32163 2.25018 5.72465 -0.016616 -0.037268 0.068351 5.99122 3.13554 4.42651 0.014534 -0.269084 0.085078 2.97764 5.16142 6.80118 0.027168 -0.113736 0.035565 5.00778 6.10690 4.55930 0.146129 -0.179548 -0.204235 3.27909 1.04804 6.59830 -0.041295 -0.018553 -0.087703 2.14834 2.33972 4.79091 0.162904 -0.021604 0.132472 6.63109 2.52400 3.23531 0.021376 -0.033891 0.036268 6.93381 3.28867 5.57743 -0.046268 -0.176071 -0.009542 1.49789 5.36784 6.75366 0.133573 0.004438 -0.101495 3.53645 5.71264 8.07104 0.022483 -0.059490 -0.108870 3.46687 8.12566 4.17730 -0.283618 0.201166 0.342288 4.84646 6.84161 3.27894 -0.228731 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2.979 0.005 4.218 5 0.672 0.948 0.298 1.918 6 0.673 0.959 0.307 1.939 7 0.671 0.952 0.304 1.927 8 0.674 0.954 0.305 1.932 9 0.152 0.001 0.000 0.153 10 0.150 0.001 0.000 0.151 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.151 0.001 0.000 0.152 14 0.151 0.001 0.000 0.152 15 0.157 0.001 0.000 0.159 16 0.153 0.001 0.000 0.153 17 0.153 0.001 0.000 0.153 18 0.155 0.001 0.000 0.156 -------------------------------------------------- tot 9.16 15.71 1.23 26.11 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.053 User time (sec): 161.213 System time (sec): 0.840 Elapsed time (sec): 162.240 Maximum memory used (kb): 893956. Average memory used (kb): N/A Minor page faults: 179863 Major page faults: 0 Voluntary context switches: 2060