vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 21:46:15 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 0.469 0.226 0.482- 6 1.64 5 1.65 2 0.544 0.470 0.396- 6 1.65 8 1.65 3 0.332 0.367 0.667- 5 1.64 7 1.64 4 0.359 0.605 0.558- 7 1.67 8 1.81 5 0.332 0.233 0.573- 9 1.49 10 1.49 3 1.64 1 1.65 6 0.597 0.320 0.439- 12 1.50 11 1.51 1 1.64 2 1.65 7 0.289 0.524 0.686- 14 1.48 13 1.50 3 1.64 4 1.67 8 0.498 0.621 0.443- 17 1.45 16 1.57 2 1.65 4 1.81 9 0.329 0.112 0.659- 5 1.49 10 0.216 0.235 0.478- 5 1.49 11 0.666 0.244 0.328- 6 1.51 12 0.693 0.331 0.554- 6 1.50 13 0.140 0.519 0.704- 7 1.50 14 0.339 0.556 0.821- 7 1.48 15 0.352 0.794 0.421- 16 0.526 0.684 0.301- 8 1.57 17 0.592 0.682 0.535- 8 1.45 18 0.335 0.751 0.488- 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) 0.468830030 0.226447230 0.481554220 0.544184000 0.469636100 0.395588100 0.332397530 0.366608070 0.666763230 0.358966120 0.605403260 0.557631050 0.331840510 0.233005050 0.572505830 0.597399700 0.319532200 0.438515020 0.289437000 0.523720740 0.686127760 0.498073300 0.621171890 0.442506670 0.329424930 0.111803470 0.659291620 0.215805910 0.235315220 0.478499640 0.666107470 0.243818990 0.327721280 0.693275480 0.330955240 0.553503380 0.140434030 0.518763380 0.703726490 0.339289180 0.556320200 0.821263610 0.351712990 0.793527050 0.420777690 0.526396920 0.683976980 0.301245560 0.591706500 0.681936320 0.535392100 0.334804520 0.750576550 0.488444730 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) 0.46883003 0.22644723 0.48155422 0.54418400 0.46963610 0.39558810 0.33239753 0.36660807 0.66676323 0.35896612 0.60540326 0.55763105 0.33184051 0.23300505 0.57250583 0.59739970 0.31953220 0.43851502 0.28943700 0.52372074 0.68612776 0.49807330 0.62117189 0.44250667 0.32942493 0.11180347 0.65929162 0.21580591 0.23531522 0.47849964 0.66610747 0.24381899 0.32772128 0.69327548 0.33095524 0.55350338 0.14043403 0.51876338 0.70372649 0.33928918 0.55632020 0.82126361 0.35171299 0.79352705 0.42077769 0.52639692 0.68397698 0.30124556 0.59170650 0.68193632 0.53539210 0.33480452 0.75057655 0.48844473 position of ions in cartesian coordinates (Angst): 4.68830030 2.26447230 4.81554220 5.44184000 4.69636100 3.95588100 3.32397530 3.66608070 6.66763230 3.58966120 6.05403260 5.57631050 3.31840510 2.33005050 5.72505830 5.97399700 3.19532200 4.38515020 2.89437000 5.23720740 6.86127760 4.98073300 6.21171890 4.42506670 3.29424930 1.11803470 6.59291620 2.15805910 2.35315220 4.78499640 6.66107470 2.43818990 3.27721280 6.93275480 3.30955240 5.53503380 1.40434030 5.18763380 7.03726490 3.39289180 5.56320200 8.21263610 3.51712990 7.93527050 4.20777690 5.26396920 6.83976980 3.01245560 5.91706500 6.81936320 5.35392100 3.34804520 7.50576550 4.88444730 -------------------------------------------------------------------------------------------------------- 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 : 632 total energy-change (2. order) : 0.3696751E+03 (-0.1428310E+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 = 1091.15784745 -Hartree energ DENC = -2888.70746056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.20067925 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00003414 eigenvalues EBANDS = -265.70080795 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 369.67511031 eV energy without entropy = 369.67507617 energy(sigma->0) = 369.67509893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3663888E+03 (-0.3534997E+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 = 1091.15784745 -Hartree energ DENC = -2888.70746056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.20067925 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00973883 eigenvalues EBANDS = -632.09934876 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.28627420 eV energy without entropy = 3.27653536 energy(sigma->0) = 3.28302792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9815848E+02 (-0.9780553E+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 = 1091.15784745 -Hartree energ DENC = -2888.70746056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.20067925 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01648115 eigenvalues EBANDS = -730.26457601 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.87221074 eV energy without entropy = -94.88869189 energy(sigma->0) = -94.87770446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4368388E+01 (-0.4356174E+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 = 1091.15784745 -Hartree energ DENC = -2888.70746056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.20067925 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01855415 eigenvalues EBANDS = -734.63503712 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.24059885 eV energy without entropy = -99.25915300 energy(sigma->0) = -99.24678357 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8803903E-01 (-0.8801262E-01) number of electron 49.9999942 magnetization augmentation part 2.6872715 magnetization Broyden mixing: rms(total) = 0.22103E+01 rms(broyden)= 0.22094E+01 rms(prec ) = 0.27206E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.15784745 -Hartree energ DENC = -2888.70746056 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.20067925 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01816556 eigenvalues EBANDS = -734.72268756 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.32863788 eV energy without entropy = -99.34680344 energy(sigma->0) = -99.33469307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8554186E+01 (-0.3077006E+01) number of electron 49.9999953 magnetization augmentation part 2.1085859 magnetization Broyden mixing: rms(total) = 0.11460E+01 rms(broyden)= 0.11456E+01 rms(prec ) = 0.12794E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1618 1.1618 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.15784745 -Hartree energ DENC = -2989.76072298 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.84517940 PAW double counting = 3064.68942368 -3003.01092505 entropy T*S EENTRO = 0.02954408 eigenvalues EBANDS = -630.35994927 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.77445150 eV energy without entropy = -90.80399558 energy(sigma->0) = -90.78429953 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8186375E+00 (-0.1628640E+00) number of electron 49.9999951 magnetization augmentation part 2.0283363 magnetization Broyden mixing: rms(total) = 0.47515E+00 rms(broyden)= 0.47506E+00 rms(prec ) = 0.58041E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2634 1.0970 1.4298 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.15784745 -Hartree energ DENC = -3013.97806350 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.80589535 PAW double counting = 4599.78204648 -4538.18039444 entropy T*S EENTRO = 0.03316692 eigenvalues EBANDS = -607.21146349 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.95581405 eV energy without entropy = -89.98898097 energy(sigma->0) = -89.96686969 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3710287E+00 (-0.5430875E-01) number of electron 49.9999951 magnetization augmentation part 2.0444884 magnetization Broyden mixing: rms(total) = 0.16918E+00 rms(broyden)= 0.16916E+00 rms(prec ) = 0.22928E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4437 2.1316 1.0998 1.0998 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.15784745 -Hartree energ DENC = -3030.22859243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.07070915 PAW double counting = 5308.02058360 -5246.41499574 entropy T*S EENTRO = 0.03103480 eigenvalues EBANDS = -591.85652336 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.58478535 eV energy without entropy = -89.61582015 energy(sigma->0) = -89.59513028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8502178E-01 (-0.1437502E-01) number of electron 49.9999951 magnetization augmentation part 2.0477314 magnetization Broyden mixing: rms(total) = 0.49322E-01 rms(broyden)= 0.49294E-01 rms(prec ) = 0.92175E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4160 2.2470 1.0768 1.1700 1.1700 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.15784745 -Hartree energ DENC = -3045.75601173 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.01435493 PAW double counting = 5574.93322472 -5513.37772293 entropy T*S EENTRO = 0.03042386 eigenvalues EBANDS = -577.13703106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.49976357 eV energy without entropy = -89.53018742 energy(sigma->0) = -89.50990485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 824 total energy-change (2. order) : 0.9861599E-02 (-0.2180841E-02) number of electron 49.9999951 magnetization augmentation part 2.0397710 magnetization Broyden mixing: rms(total) = 0.29636E-01 rms(broyden)= 0.29621E-01 rms(prec ) = 0.60581E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4777 2.1553 2.1553 0.9094 1.0842 1.0842 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.15784745 -Hartree energ DENC = -3052.22959890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27520174 PAW double counting = 5582.83084073 -5521.28637902 entropy T*S EENTRO = 0.03085655 eigenvalues EBANDS = -570.90382172 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.48990197 eV energy without entropy = -89.52075852 energy(sigma->0) = -89.50018748 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.8551997E-03 (-0.9333678E-03) number of electron 49.9999951 magnetization augmentation part 2.0396923 magnetization Broyden mixing: rms(total) = 0.16036E-01 rms(broyden)= 0.16032E-01 rms(prec ) = 0.38890E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4982 2.4660 2.3279 1.0028 1.0028 1.0948 1.0948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.15784745 -Hartree energ DENC = -3056.06642291 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36259036 PAW double counting = 5541.93388690 -5480.36803089 entropy T*S EENTRO = 0.03057638 eigenvalues EBANDS = -567.17635566 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.49075717 eV energy without entropy = -89.52133355 energy(sigma->0) = -89.50094930 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 596 total energy-change (2. order) :-0.2686151E-02 (-0.2809803E-03) number of electron 49.9999951 magnetization augmentation part 2.0420001 magnetization Broyden mixing: rms(total) = 0.10400E-01 rms(broyden)= 0.10394E-01 rms(prec ) = 0.24882E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5853 2.8201 2.6231 1.5010 1.0530 1.0530 1.0234 1.0234 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.15784745 -Hartree energ DENC = -3058.77138062 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41707425 PAW double counting = 5519.07393565 -5457.49422081 entropy T*S EENTRO = 0.03024288 eigenvalues EBANDS = -564.54209333 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.49344332 eV energy without entropy = -89.52368620 energy(sigma->0) = -89.50352428 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.4521761E-02 (-0.1663745E-03) number of electron 49.9999951 magnetization augmentation part 2.0432277 magnetization Broyden mixing: rms(total) = 0.89703E-02 rms(broyden)= 0.89671E-02 rms(prec ) = 0.15214E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6515 3.4318 2.5933 2.0802 0.9322 1.0653 1.0653 1.0221 1.0221 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.15784745 -Hartree energ DENC = -3060.89751159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43440954 PAW double counting = 5505.35286894 -5443.76302465 entropy T*S EENTRO = 0.03039352 eigenvalues EBANDS = -562.44809948 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.49796508 eV energy without entropy = -89.52835860 energy(sigma->0) = -89.50809625 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.3041172E-02 (-0.8096102E-04) number of electron 49.9999951 magnetization augmentation part 2.0418113 magnetization Broyden mixing: rms(total) = 0.34646E-02 rms(broyden)= 0.34625E-02 rms(prec ) = 0.72962E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7495 4.6247 2.5410 2.1994 1.0091 1.0091 1.2484 1.1074 1.1074 0.8993 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.15784745 -Hartree energ DENC = -3062.25846826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46738236 PAW double counting = 5517.43221536 -5455.84604267 entropy T*S EENTRO = 0.03028747 eigenvalues EBANDS = -561.11937914 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.50100625 eV energy without entropy = -89.53129372 energy(sigma->0) = -89.51110207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.2622106E-02 (-0.5222204E-04) number of electron 49.9999951 magnetization augmentation part 2.0404130 magnetization Broyden mixing: rms(total) = 0.40264E-02 rms(broyden)= 0.40245E-02 rms(prec ) = 0.60209E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8353 5.6268 2.7110 2.2939 1.5623 0.9777 0.9777 1.0885 1.0885 1.0132 1.0132 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.15784745 -Hartree energ DENC = -3062.70117376 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46923969 PAW double counting = 5521.19743973 -5459.61282904 entropy T*S EENTRO = 0.03025398 eigenvalues EBANDS = -560.67955760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.50362836 eV energy without entropy = -89.53388234 energy(sigma->0) = -89.51371302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 730 total energy-change (2. order) :-0.1539553E-02 (-0.2687518E-04) number of electron 49.9999951 magnetization augmentation part 2.0415714 magnetization Broyden mixing: rms(total) = 0.15131E-02 rms(broyden)= 0.15115E-02 rms(prec ) = 0.26411E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8526 6.3398 2.7334 2.4979 1.8454 1.0947 1.0947 1.0239 1.0239 0.9702 0.9702 0.7847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.15784745 -Hartree energ DENC = -3062.58336686 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45503744 PAW double counting = 5518.39331821 -5456.80563997 entropy T*S EENTRO = 0.03021439 eigenvalues EBANDS = -560.78772977 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.50516791 eV energy without entropy = -89.53538230 energy(sigma->0) = -89.51523937 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.7191870E-03 (-0.7037799E-05) number of electron 49.9999951 magnetization augmentation part 2.0417303 magnetization Broyden mixing: rms(total) = 0.10395E-02 rms(broyden)= 0.10392E-02 rms(prec ) = 0.17855E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9402 6.8724 3.2899 2.3914 2.3914 1.3921 1.0548 1.0548 1.0248 1.0248 0.9041 0.9410 0.9410 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.15784745 -Hartree energ DENC = -3062.59786654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45407025 PAW double counting = 5518.18670721 -5456.59896335 entropy T*S EENTRO = 0.03022118 eigenvalues EBANDS = -560.77305451 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.50588710 eV energy without entropy = -89.53610828 energy(sigma->0) = -89.51596083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 574 total energy-change (2. order) :-0.5626788E-03 (-0.6032003E-05) number of electron 49.9999951 magnetization augmentation part 2.0417384 magnetization Broyden mixing: rms(total) = 0.77754E-03 rms(broyden)= 0.77730E-03 rms(prec ) = 0.10563E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9655 7.2535 3.8427 2.6049 2.2465 1.6999 1.0604 1.0604 0.9455 0.9455 1.0383 1.0383 0.9079 0.9079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.15784745 -Hartree energ DENC = -3062.55504643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45087611 PAW double counting = 5517.12401324 -5455.53565841 entropy T*S EENTRO = 0.03023298 eigenvalues EBANDS = -560.81386592 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.50644978 eV energy without entropy = -89.53668276 energy(sigma->0) = -89.51652744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1042219E-03 (-0.1281121E-05) number of electron 49.9999951 magnetization augmentation part 2.0415181 magnetization Broyden mixing: rms(total) = 0.37052E-03 rms(broyden)= 0.37025E-03 rms(prec ) = 0.52683E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9894 7.5198 4.0979 2.5788 2.4335 1.8107 1.0870 1.0870 1.1612 1.1612 0.9741 0.9741 1.1216 0.9223 0.9223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.15784745 -Hartree energ DENC = -3062.59471526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45358933 PAW double counting = 5518.29222607 -5456.70457114 entropy T*S EENTRO = 0.03022521 eigenvalues EBANDS = -560.77630685 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.50655400 eV energy without entropy = -89.53677920 energy(sigma->0) = -89.51662907 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.6638967E-04 (-0.8783859E-06) number of electron 49.9999951 magnetization augmentation part 2.0414158 magnetization Broyden mixing: rms(total) = 0.27223E-03 rms(broyden)= 0.27196E-03 rms(prec ) = 0.37296E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0112 7.6608 4.7030 2.6858 2.5134 1.9711 1.3843 1.0799 1.0799 1.1467 1.1467 0.9665 0.9665 0.9077 0.9777 0.9777 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.15784745 -Hartree energ DENC = -3062.58991123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45344209 PAW double counting = 5518.11867690 -5456.53128294 entropy T*S EENTRO = 0.03021698 eigenvalues EBANDS = -560.78076083 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.50662039 eV energy without entropy = -89.53683736 energy(sigma->0) = -89.51669271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2059645E-04 (-0.2818632E-06) number of electron 49.9999951 magnetization augmentation part 2.0414584 magnetization Broyden mixing: rms(total) = 0.13647E-03 rms(broyden)= 0.13642E-03 rms(prec ) = 0.18337E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9946 7.8174 4.7272 2.7152 2.7152 2.1044 1.5799 1.1518 1.1518 1.1151 1.1151 0.9667 0.9667 0.9935 0.9935 0.9130 0.8868 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.15784745 -Hartree energ DENC = -3062.57542474 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45273761 PAW double counting = 5517.90306075 -5456.31547528 entropy T*S EENTRO = 0.03022045 eigenvalues EBANDS = -560.79475842 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.50664098 eV energy without entropy = -89.53686143 energy(sigma->0) = -89.51671447 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.9494393E-05 (-0.1559491E-06) number of electron 49.9999951 magnetization augmentation part 2.0414584 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1091.15784745 -Hartree energ DENC = -3062.57498871 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45269878 PAW double counting = 5517.80629686 -5456.21871123 entropy T*S EENTRO = 0.03022262 eigenvalues EBANDS = -560.79516743 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.50665048 eV energy without entropy = -89.53687310 energy(sigma->0) = -89.51672468 -------------------------------------------------------------------------------------------------------- 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 -79.5671 2 -79.7797 3 -79.4996 4 -79.5248 5 -93.0039 6 -93.1665 7 -93.1817 8 -93.7728 9 -39.5549 10 -39.5699 11 -39.6461 12 -39.5877 13 -39.7324 14 -39.6900 15 -39.9409 16 -39.6712 17 -39.9158 18 -40.7319 E-fermi : -5.6745 XC(G=0): -2.5939 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1704 2.00000 2 -23.7202 2.00000 3 -23.5050 2.00000 4 -22.9934 2.00000 5 -14.2374 2.00000 6 -13.0792 2.00000 7 -12.9648 2.00000 8 -11.1640 2.00000 9 -10.4412 2.00000 10 -10.0654 2.00000 11 -9.4686 2.00000 12 -9.2117 2.00000 13 -9.1073 2.00000 14 -8.9060 2.00000 15 -8.3982 2.00000 16 -8.3147 2.00000 17 -7.9794 2.00000 18 -7.3931 2.00000 19 -7.3159 2.00000 20 -7.0853 2.00000 21 -6.7765 2.00000 22 -6.3122 2.00006 23 -6.0755 2.01571 24 -5.8807 2.05617 25 -5.8122 1.91190 26 -0.6166 -0.00000 27 0.1064 0.00000 28 0.4041 0.00000 29 0.5770 0.00000 30 0.6576 0.00000 31 1.0220 0.00000 32 1.3692 0.00000 33 1.5299 0.00000 34 1.5819 0.00000 35 1.7109 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1708 2.00000 2 -23.7207 2.00000 3 -23.5055 2.00000 4 -22.9939 2.00000 5 -14.2376 2.00000 6 -13.0794 2.00000 7 -12.9652 2.00000 8 -11.1645 2.00000 9 -10.4403 2.00000 10 -10.0658 2.00000 11 -9.4700 2.00000 12 -9.2126 2.00000 13 -9.1078 2.00000 14 -8.9059 2.00000 15 -8.3987 2.00000 16 -8.3154 2.00000 17 -7.9797 2.00000 18 -7.3941 2.00000 19 -7.3169 2.00000 20 -7.0865 2.00000 21 -6.7782 2.00000 22 -6.3122 2.00006 23 -6.0726 2.01647 24 -5.8807 2.05617 25 -5.8193 1.93596 26 -0.5964 -0.00000 27 0.2160 0.00000 28 0.4401 0.00000 29 0.5673 0.00000 30 0.6219 0.00000 31 0.9823 0.00000 32 1.1144 0.00000 33 1.5222 0.00000 34 1.5495 0.00000 35 1.7038 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.358E+02 0.198E+03 0.690E+02 0.373E+02 -.217E+03 -.783E+02 -.137E+01 0.192E+02 0.930E+01 0.181E-03 -.482E-03 -.311E-04 -.980E+02 -.377E+02 0.166E+03 0.971E+02 0.385E+02 -.185E+03 0.899E+00 -.113E+01 0.188E+02 0.201E-03 0.191E-03 -.590E-04 0.555E+02 0.665E+02 -.177E+03 -.471E+02 -.704E+02 0.192E+03 -.843E+01 0.337E+01 -.150E+02 -.430E-04 -.752E-04 0.229E-03 0.780E+02 -.143E+03 -.103E+02 -.826E+02 0.155E+03 0.395E+01 0.518E+01 -.125E+02 0.620E+01 0.210E-03 0.482E-03 0.603E-04 0.120E+03 0.143E+03 -.152E+02 -.122E+03 -.145E+03 0.150E+02 0.236E+01 0.163E+01 0.131E+00 -.379E-04 -.730E-04 0.161E-03 -.174E+03 0.672E+02 0.422E+02 0.177E+03 -.691E+02 -.406E+02 -.278E+01 0.150E+01 -.139E+01 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-0.196631 3.31841 2.33005 5.72506 0.016118 -0.153820 -0.031748 5.97400 3.19532 4.38515 0.074348 -0.353773 0.151486 2.89437 5.23721 6.86128 0.499784 -0.644380 -0.513442 4.98073 6.21172 4.42507 -0.480390 -0.446235 0.209754 3.29425 1.11803 6.59292 -0.010133 0.079730 -0.028353 2.15806 2.35315 4.78500 -0.016211 0.019875 0.059138 6.66107 2.43819 3.27721 -0.243338 0.456774 0.055604 6.93275 3.30955 5.53503 -0.139105 0.097579 -0.074149 1.40434 5.18763 7.03726 0.055209 0.533268 -0.625602 3.39289 5.56320 8.21264 0.370056 0.524933 -0.010386 3.51713 7.93527 4.20778 -0.282638 0.054677 0.694463 5.26397 6.83977 3.01246 -1.055480 -0.110393 1.069065 5.91707 6.81936 5.35392 0.469470 0.309726 0.356789 3.34805 7.50577 4.88445 0.063856 1.427688 -1.445239 ----------------------------------------------------------------------------------- total drift: 0.023970 0.012331 -0.003936 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.5066504782 eV energy without entropy= -89.5368730954 energy(sigma->0) = -89.51672468 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.969 0.005 4.213 2 1.238 2.965 0.005 4.208 3 1.235 2.983 0.005 4.223 4 1.240 2.921 0.004 4.165 5 0.672 0.959 0.309 1.939 6 0.669 0.947 0.299 1.915 7 0.670 0.942 0.294 1.906 8 0.666 0.867 0.248 1.781 9 0.152 0.001 0.000 0.152 10 0.152 0.001 0.000 0.152 11 0.149 0.001 0.000 0.150 12 0.151 0.001 0.000 0.151 13 0.150 0.001 0.000 0.150 14 0.153 0.001 0.000 0.154 15 0.154 0.001 0.000 0.155 16 0.141 0.001 0.000 0.141 17 0.156 0.001 0.000 0.157 18 0.140 0.002 0.000 0.142 -------------------------------------------------- tot 9.12 15.56 1.17 25.85 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): 158.772 User time (sec): 157.901 System time (sec): 0.872 Elapsed time (sec): 158.936 Maximum memory used (kb): 894436. Average memory used (kb): N/A Minor page faults: 159262 Major page faults: 0 Voluntary context switches: 2647