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 23:55:48 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.468 0.241 0.473- 5 1.64 6 1.65 2 0.552 0.475 0.368- 6 1.64 8 1.64 3 0.332 0.380 0.659- 5 1.64 7 1.65 4 0.269 0.644 0.619- 18 0.98 7 1.65 5 0.328 0.249 0.559- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.599 0.332 0.430- 11 1.49 12 1.49 2 1.64 1 1.65 7 0.264 0.515 0.722- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.530 0.638 0.374- 16 1.49 15 1.49 17 1.50 2 1.64 9 0.320 0.126 0.642- 5 1.49 10 0.213 0.260 0.466- 5 1.49 11 0.671 0.257 0.325- 6 1.49 12 0.682 0.356 0.551- 6 1.49 13 0.120 0.490 0.746- 7 1.48 14 0.340 0.546 0.847- 7 1.49 15 0.388 0.670 0.345- 8 1.49 16 0.619 0.703 0.274- 8 1.49 17 0.566 0.691 0.510- 8 1.50 18 0.349 0.700 0.620- 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) 0.467841730 0.240901920 0.472843740 0.551609070 0.475216070 0.367598960 0.331652200 0.379530870 0.658793940 0.268543650 0.644082480 0.619307060 0.328374320 0.249021260 0.559479060 0.598527530 0.331502990 0.430383270 0.264034640 0.515438150 0.722452140 0.530351880 0.638154130 0.374142570 0.319513770 0.125921360 0.642399260 0.213255210 0.259975730 0.465732540 0.671302880 0.256770430 0.324551800 0.682365810 0.356292150 0.551238220 0.119927290 0.489517900 0.746477740 0.340301570 0.546388370 0.846688630 0.387605140 0.670109620 0.344925940 0.619476140 0.702816750 0.274019970 0.566166010 0.690722360 0.509995990 0.349237310 0.700155390 0.620027160 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) 0.46784173 0.24090192 0.47284374 0.55160907 0.47521607 0.36759896 0.33165220 0.37953087 0.65879394 0.26854365 0.64408248 0.61930706 0.32837432 0.24902126 0.55947906 0.59852753 0.33150299 0.43038327 0.26403464 0.51543815 0.72245214 0.53035188 0.63815413 0.37414257 0.31951377 0.12592136 0.64239926 0.21325521 0.25997573 0.46573254 0.67130288 0.25677043 0.32455180 0.68236581 0.35629215 0.55123822 0.11992729 0.48951790 0.74647774 0.34030157 0.54638837 0.84668863 0.38760514 0.67010962 0.34492594 0.61947614 0.70281675 0.27401997 0.56616601 0.69072236 0.50999599 0.34923731 0.70015539 0.62002716 position of ions in cartesian coordinates (Angst): 4.67841730 2.40901920 4.72843740 5.51609070 4.75216070 3.67598960 3.31652200 3.79530870 6.58793940 2.68543650 6.44082480 6.19307060 3.28374320 2.49021260 5.59479060 5.98527530 3.31502990 4.30383270 2.64034640 5.15438150 7.22452140 5.30351880 6.38154130 3.74142570 3.19513770 1.25921360 6.42399260 2.13255210 2.59975730 4.65732540 6.71302880 2.56770430 3.24551800 6.82365810 3.56292150 5.51238220 1.19927290 4.89517900 7.46477740 3.40301570 5.46388370 8.46688630 3.87605140 6.70109620 3.44925940 6.19476140 7.02816750 2.74019970 5.66166010 6.90722360 5.09995990 3.49237310 7.00155390 6.20027160 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1344 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3664000E+03 (-0.1429555E+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 = 874.03267745 -Hartree energ DENC = -2668.97671381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86099716 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00591842 eigenvalues EBANDS = -271.23581530 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.40004507 eV energy without entropy = 366.40596349 energy(sigma->0) = 366.40201787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3629898E+03 (-0.3495879E+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 = 874.03267745 -Hartree energ DENC = -2668.97671381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86099716 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00222139 eigenvalues EBANDS = -634.23380200 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.41019818 eV energy without entropy = 3.40797679 energy(sigma->0) = 3.40945771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9916260E+02 (-0.9882192E+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 = 874.03267745 -Hartree energ DENC = -2668.97671381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86099716 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02022771 eigenvalues EBANDS = -733.41441042 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.75240391 eV energy without entropy = -95.77263163 energy(sigma->0) = -95.75914649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.4420111E+01 (-0.4410866E+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 = 874.03267745 -Hartree energ DENC = -2668.97671381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86099716 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02624739 eigenvalues EBANDS = -737.84054103 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.17251485 eV energy without entropy = -100.19876224 energy(sigma->0) = -100.18126398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8755987E-01 (-0.8750927E-01) number of electron 50.0000136 magnetization augmentation part 2.6678866 magnetization Broyden mixing: rms(total) = 0.22203E+01 rms(broyden)= 0.22193E+01 rms(prec ) = 0.27298E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.03267745 -Hartree energ DENC = -2668.97671381 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86099716 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02579627 eigenvalues EBANDS = -737.92764978 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.26007472 eV energy without entropy = -100.28587099 energy(sigma->0) = -100.26867348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8586398E+01 (-0.3110013E+01) number of electron 50.0000119 magnetization augmentation part 2.1042719 magnetization Broyden mixing: rms(total) = 0.11672E+01 rms(broyden)= 0.11668E+01 rms(prec ) = 0.13002E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1669 1.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.03267745 -Hartree energ DENC = -2771.74040606 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60727303 PAW double counting = 3104.90300140 -3043.31135638 entropy T*S EENTRO = 0.01795542 eigenvalues EBANDS = -631.81797233 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67367629 eV energy without entropy = -91.69163171 energy(sigma->0) = -91.67966143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8127870E+00 (-0.1808820E+00) number of electron 50.0000117 magnetization augmentation part 2.0191237 magnetization Broyden mixing: rms(total) = 0.48399E+00 rms(broyden)= 0.48392E+00 rms(prec ) = 0.59020E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2641 1.1346 1.3936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.03267745 -Hartree energ DENC = -2797.67576768 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.67845271 PAW double counting = 4724.44374740 -4662.95848008 entropy T*S EENTRO = 0.01675034 eigenvalues EBANDS = -607.03342060 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86088928 eV energy without entropy = -90.87763961 energy(sigma->0) = -90.86647272 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3812548E+00 (-0.5612359E-01) number of electron 50.0000118 magnetization augmentation part 2.0419558 magnetization Broyden mixing: rms(total) = 0.16731E+00 rms(broyden)= 0.16729E+00 rms(prec ) = 0.22763E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 2.2074 1.1005 1.1005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.03267745 -Hartree energ DENC = -2812.76549206 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.92430594 PAW double counting = 5444.99691328 -5383.51382527 entropy T*S EENTRO = 0.01625015 eigenvalues EBANDS = -592.80561514 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.47963445 eV energy without entropy = -90.49588460 energy(sigma->0) = -90.48505117 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8437289E-01 (-0.1367288E-01) number of electron 50.0000117 magnetization augmentation part 2.0453052 magnetization Broyden mixing: rms(total) = 0.42999E-01 rms(broyden)= 0.42975E-01 rms(prec ) = 0.85191E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5089 2.3606 1.1098 1.1098 1.4555 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.03267745 -Hartree energ DENC = -2828.75934966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.95211170 PAW double counting = 5753.73621268 -5692.30785057 entropy T*S EENTRO = 0.01598023 eigenvalues EBANDS = -577.70019458 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39526156 eV energy without entropy = -90.41124180 energy(sigma->0) = -90.40058831 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.5627336E-02 (-0.4450330E-02) number of electron 50.0000117 magnetization augmentation part 2.0344457 magnetization Broyden mixing: rms(total) = 0.31333E-01 rms(broyden)= 0.31320E-01 rms(prec ) = 0.53867E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5324 2.2741 2.2741 0.8956 1.1090 1.1090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.03267745 -Hartree energ DENC = -2837.29063989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30937362 PAW double counting = 5788.27539787 -5726.86082196 entropy T*S EENTRO = 0.01573798 eigenvalues EBANDS = -569.50651050 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38963423 eV energy without entropy = -90.40537221 energy(sigma->0) = -90.39488022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3730129E-02 (-0.6501549E-03) number of electron 50.0000117 magnetization augmentation part 2.0360753 magnetization Broyden mixing: rms(total) = 0.15347E-01 rms(broyden)= 0.15345E-01 rms(prec ) = 0.33568E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5395 2.6755 1.9711 1.0775 1.0775 1.2177 1.2177 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.03267745 -Hartree energ DENC = -2838.59926711 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27882788 PAW double counting = 5739.88501795 -5678.44012532 entropy T*S EENTRO = 0.01560117 eigenvalues EBANDS = -568.20124757 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39336436 eV energy without entropy = -90.40896553 energy(sigma->0) = -90.39856475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3468911E-02 (-0.6915484E-03) number of electron 50.0000117 magnetization augmentation part 2.0406611 magnetization Broyden mixing: rms(total) = 0.12342E-01 rms(broyden)= 0.12332E-01 rms(prec ) = 0.22794E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5266 2.6299 2.6299 0.9555 1.1327 1.1327 1.1029 1.1029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.03267745 -Hartree energ DENC = -2840.89122115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34157288 PAW double counting = 5734.59453935 -5673.13530386 entropy T*S EENTRO = 0.01547493 eigenvalues EBANDS = -565.98972407 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39683327 eV energy without entropy = -90.41230820 energy(sigma->0) = -90.40199158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) :-0.2913468E-02 (-0.1170517E-03) number of electron 50.0000117 magnetization augmentation part 2.0402392 magnetization Broyden mixing: rms(total) = 0.79160E-02 rms(broyden)= 0.79154E-02 rms(prec ) = 0.14785E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6659 3.4592 2.4797 2.0738 0.9269 1.0870 1.0870 1.1069 1.1069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.03267745 -Hartree energ DENC = -2841.81107068 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32649344 PAW double counting = 5714.02523541 -5652.56217568 entropy T*S EENTRO = 0.01546363 eigenvalues EBANDS = -565.06152150 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39974674 eV energy without entropy = -90.41521037 energy(sigma->0) = -90.40490128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.2862869E-02 (-0.1647239E-03) number of electron 50.0000117 magnetization augmentation part 2.0383490 magnetization Broyden mixing: rms(total) = 0.58172E-02 rms(broyden)= 0.58131E-02 rms(prec ) = 0.93122E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7308 4.4322 2.6077 2.2340 1.1400 1.1400 1.0903 0.9174 1.0079 1.0079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.03267745 -Hartree energ DENC = -2843.26637029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36372692 PAW double counting = 5726.82724882 -5665.36587505 entropy T*S EENTRO = 0.01541951 eigenvalues EBANDS = -563.64458814 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40260960 eV energy without entropy = -90.41802911 energy(sigma->0) = -90.40774944 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.2237259E-02 (-0.4325336E-04) number of electron 50.0000117 magnetization augmentation part 2.0375371 magnetization Broyden mixing: rms(total) = 0.39488E-02 rms(broyden)= 0.39473E-02 rms(prec ) = 0.59427E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7561 5.1337 2.6661 2.3303 1.0621 1.0621 1.3635 1.0823 1.0823 0.8894 0.8894 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.03267745 -Hartree energ DENC = -2843.70308296 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37148294 PAW double counting = 5729.44518596 -5667.98616848 entropy T*S EENTRO = 0.01537278 eigenvalues EBANDS = -563.21546574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40484686 eV energy without entropy = -90.42021965 energy(sigma->0) = -90.40997112 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1153959E-02 (-0.5057891E-04) number of electron 50.0000117 magnetization augmentation part 2.0388687 magnetization Broyden mixing: rms(total) = 0.33458E-02 rms(broyden)= 0.33429E-02 rms(prec ) = 0.47128E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8394 5.8047 2.9537 2.5921 1.7215 1.1187 1.1187 1.0368 1.0368 0.8879 0.9811 0.9811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.03267745 -Hartree energ DENC = -2843.73686513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36496890 PAW double counting = 5726.74347455 -5665.28143801 entropy T*S EENTRO = 0.01535955 eigenvalues EBANDS = -563.17932932 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40600082 eV energy without entropy = -90.42136037 energy(sigma->0) = -90.41112067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 775 total energy-change (2. order) :-0.9083348E-03 (-0.1766044E-04) number of electron 50.0000117 magnetization augmentation part 2.0391428 magnetization Broyden mixing: rms(total) = 0.18745E-02 rms(broyden)= 0.18738E-02 rms(prec ) = 0.24630E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8386 6.4391 3.0559 2.4942 2.0294 0.9836 0.9836 1.1187 1.1187 0.9922 0.9922 0.9916 0.8633 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.03267745 -Hartree energ DENC = -2843.78906179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36261934 PAW double counting = 5727.50423576 -5666.04181448 entropy T*S EENTRO = 0.01537354 eigenvalues EBANDS = -563.12609017 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40690916 eV energy without entropy = -90.42228270 energy(sigma->0) = -90.41203367 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2038235E-03 (-0.5034737E-05) number of electron 50.0000117 magnetization augmentation part 2.0391565 magnetization Broyden mixing: rms(total) = 0.13394E-02 rms(broyden)= 0.13390E-02 rms(prec ) = 0.17693E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9009 6.6677 3.5002 2.5311 2.3639 1.5442 1.1163 1.1163 1.0717 1.0717 0.9061 0.9061 0.9583 0.9583 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.03267745 -Hartree energ DENC = -2843.73166202 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35892576 PAW double counting = 5726.86925334 -5665.40622609 entropy T*S EENTRO = 0.01537067 eigenvalues EBANDS = -563.18060329 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40711298 eV energy without entropy = -90.42248365 energy(sigma->0) = -90.41223654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.2240735E-03 (-0.5011900E-05) number of electron 50.0000117 magnetization augmentation part 2.0386841 magnetization Broyden mixing: rms(total) = 0.63594E-03 rms(broyden)= 0.63512E-03 rms(prec ) = 0.86308E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9239 7.3106 3.9745 2.6227 2.3655 1.6402 0.9715 0.9715 1.1086 1.1086 1.0587 1.0587 0.9789 0.8826 0.8826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.03267745 -Hartree energ DENC = -2843.75674078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36064368 PAW double counting = 5728.51105233 -5667.04866072 entropy T*S EENTRO = 0.01536767 eigenvalues EBANDS = -563.15682787 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40733705 eV energy without entropy = -90.42270472 energy(sigma->0) = -90.41245961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4347909E-04 (-0.3732250E-06) number of electron 50.0000117 magnetization augmentation part 2.0386626 magnetization Broyden mixing: rms(total) = 0.47352E-03 rms(broyden)= 0.47346E-03 rms(prec ) = 0.61989E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9575 7.5165 4.2937 2.6413 2.4219 2.0466 0.9753 0.9753 1.1189 1.1189 1.1854 1.1854 1.0377 1.0377 0.9037 0.9037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.03267745 -Hartree energ DENC = -2843.74332534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36018298 PAW double counting = 5728.43567643 -5666.97332932 entropy T*S EENTRO = 0.01536543 eigenvalues EBANDS = -563.16977937 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40738053 eV energy without entropy = -90.42274597 energy(sigma->0) = -90.41250234 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 411 total energy-change (2. order) :-0.4378667E-04 (-0.1119728E-05) number of electron 50.0000117 magnetization augmentation part 2.0387380 magnetization Broyden mixing: rms(total) = 0.23879E-03 rms(broyden)= 0.23835E-03 rms(prec ) = 0.31105E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9631 7.7057 4.6441 2.7049 2.6036 2.0512 1.5631 0.9813 0.9813 1.1190 1.1190 1.1215 1.1215 0.9600 0.9600 0.8862 0.8862 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.03267745 -Hartree energ DENC = -2843.73148431 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35986598 PAW double counting = 5727.93855599 -5666.47619591 entropy T*S EENTRO = 0.01536228 eigenvalues EBANDS = -563.18135699 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40742432 eV energy without entropy = -90.42278660 energy(sigma->0) = -90.41254508 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1104701E-04 (-0.2164380E-06) number of electron 50.0000117 magnetization augmentation part 2.0387645 magnetization Broyden mixing: rms(total) = 0.17947E-03 rms(broyden)= 0.17942E-03 rms(prec ) = 0.23090E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9507 7.8337 4.7684 2.7525 2.5929 2.1016 1.9437 0.9845 0.9845 1.1040 1.1040 1.1305 1.1305 1.0090 1.0090 0.9328 0.9328 0.8475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.03267745 -Hartree energ DENC = -2843.72969019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35973537 PAW double counting = 5727.73847769 -5666.27612730 entropy T*S EENTRO = 0.01536288 eigenvalues EBANDS = -563.18302246 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40743537 eV energy without entropy = -90.42279825 energy(sigma->0) = -90.41255633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3230437E-05 (-0.8340778E-07) number of electron 50.0000117 magnetization augmentation part 2.0387645 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 874.03267745 -Hartree energ DENC = -2843.73047277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35974514 PAW double counting = 5727.72955822 -5666.26722678 entropy T*S EENTRO = 0.01536345 eigenvalues EBANDS = -563.18223450 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40743860 eV energy without entropy = -90.42280205 energy(sigma->0) = -90.41255975 -------------------------------------------------------------------------------------------------------- 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 -79.6448 2 -79.7031 3 -79.6694 4 -79.6643 5 -93.1055 6 -93.0980 7 -92.9870 8 -92.8209 9 -39.6514 10 -39.6344 11 -39.6449 12 -39.6204 13 -39.6206 14 -39.6323 15 -39.7063 16 -39.7411 17 -39.8624 18 -43.8375 E-fermi : -5.7758 XC(G=0): -2.6521 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2035 2.00000 2 -24.0033 2.00000 3 -23.6672 2.00000 4 -23.3285 2.00000 5 -14.0601 2.00000 6 -13.4375 2.00000 7 -12.5683 2.00000 8 -11.5606 2.00000 9 -10.5532 2.00000 10 -9.7801 2.00000 11 -9.4417 2.00000 12 -9.3259 2.00000 13 -8.9918 2.00000 14 -8.6264 2.00000 15 -8.4561 2.00000 16 -8.2131 2.00000 17 -7.8795 2.00000 18 -7.7007 2.00000 19 -7.1036 2.00000 20 -6.9417 2.00000 21 -6.7292 2.00000 22 -6.5306 2.00000 23 -6.3415 2.00047 24 -6.1964 2.01132 25 -5.9400 1.99043 26 -0.0073 0.00000 27 0.0194 0.00000 28 0.5568 0.00000 29 0.6283 0.00000 30 0.7283 0.00000 31 1.1401 0.00000 32 1.3776 0.00000 33 1.5098 0.00000 34 1.6262 0.00000 35 1.7090 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2040 2.00000 2 -24.0039 2.00000 3 -23.6677 2.00000 4 -23.3291 2.00000 5 -14.0604 2.00000 6 -13.4377 2.00000 7 -12.5688 2.00000 8 -11.5610 2.00000 9 -10.5528 2.00000 10 -9.7801 2.00000 11 -9.4437 2.00000 12 -9.3266 2.00000 13 -8.9918 2.00000 14 -8.6270 2.00000 15 -8.4560 2.00000 16 -8.2130 2.00000 17 -7.8806 2.00000 18 -7.7012 2.00000 19 -7.1061 2.00000 20 -6.9433 2.00000 21 -6.7299 2.00000 22 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0.180E+02 0.145E+02 0.297E+02 0.317E-03 0.328E-03 0.238E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67842 2.40902 4.72844 0.026928 0.043887 -0.009580 5.51609 4.75216 3.67599 -0.002017 0.047337 -0.019400 3.31652 3.79531 6.58794 0.033136 0.064995 0.035704 2.68544 6.44082 6.19307 0.471210 0.399835 -0.027301 3.28374 2.49021 5.59479 -0.004165 -0.016803 -0.003676 5.98528 3.31503 4.30383 -0.031421 -0.037884 0.019350 2.64035 5.15438 7.22452 -0.038707 -0.133979 0.104391 5.30352 6.38154 3.74143 -0.035614 -0.017799 -0.051628 3.19514 1.25921 6.42399 0.005867 -0.012785 -0.001705 2.13255 2.59976 4.65733 -0.004334 -0.007637 -0.024664 6.71303 2.56770 3.24552 -0.005875 -0.008094 0.042519 6.82366 3.56292 5.51238 0.013909 -0.011935 -0.022131 1.19927 4.89518 7.46478 -0.034411 0.012932 0.023029 3.40302 5.46388 8.46689 -0.016234 -0.017609 -0.000718 3.87605 6.70110 3.44926 0.069155 0.010973 -0.010554 6.19476 7.02817 2.74020 0.021699 0.026921 -0.029587 5.66166 6.90722 5.09996 -0.033862 -0.017466 0.014628 3.49237 7.00155 6.20027 -0.435264 -0.324888 -0.038677 ----------------------------------------------------------------------------------- total drift: -0.013077 0.004824 0.013344 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4074385977 eV energy without entropy= -90.4228020518 energy(sigma->0) = -90.41255975 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.970 0.005 4.213 2 1.232 2.981 0.005 4.217 3 1.234 2.978 0.004 4.217 4 1.246 2.938 0.010 4.195 5 0.671 0.958 0.307 1.936 6 0.671 0.956 0.308 1.935 7 0.674 0.963 0.302 1.939 8 0.687 0.978 0.205 1.869 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 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 0.152 17 0.151 0.001 0.000 0.151 18 0.150 0.005 0.000 0.156 -------------------------------------------------- tot 9.17 15.73 1.15 26.05 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 160.644 User time (sec): 159.788 System time (sec): 0.856 Elapsed time (sec): 160.810 Maximum memory used (kb): 889232. Average memory used (kb): N/A Minor page faults: 163104 Major page faults: 0 Voluntary context switches: 3768