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 21:49:05 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- 5 1.64 6 1.65 2 0.544 0.469 0.396- 6 1.64 8 1.66 3 0.332 0.367 0.667- 7 1.63 5 1.64 4 0.359 0.605 0.558- 7 1.67 8 1.81 5 0.332 0.233 0.572- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.597 0.320 0.438- 12 1.50 11 1.51 2 1.64 1 1.65 7 0.290 0.524 0.686- 14 1.48 13 1.50 3 1.63 4 1.67 8 0.498 0.621 0.443- 17 1.45 16 1.57 2 1.66 4 1.81 9 0.329 0.112 0.659- 5 1.49 10 0.216 0.235 0.479- 5 1.49 11 0.666 0.244 0.328- 6 1.51 12 0.693 0.331 0.553- 6 1.50 13 0.141 0.519 0.703- 7 1.50 14 0.339 0.557 0.821- 7 1.48 15 0.352 0.794 0.420- 16 0.526 0.684 0.302- 8 1.57 17 0.592 0.682 0.536- 8 1.45 18 0.335 0.750 0.489- 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) 0.468728560 0.226409670 0.481601510 0.544001760 0.469397810 0.395899250 0.332323470 0.367040740 0.666846340 0.359345640 0.604645020 0.557740000 0.331906710 0.232814630 0.572316610 0.597312070 0.319767400 0.438477540 0.289779260 0.523534710 0.685668240 0.497778700 0.621419520 0.442722110 0.329401790 0.111853430 0.659203170 0.215849790 0.235346060 0.478546910 0.666003630 0.244092740 0.327775510 0.693180420 0.331042890 0.553418560 0.140718230 0.519056550 0.703495950 0.339307780 0.556529320 0.821042290 0.351959540 0.793691840 0.420449880 0.525874760 0.683767040 0.301809000 0.591849860 0.682055020 0.535544020 0.334764170 0.750053550 0.488501100 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) 0.46872856 0.22640967 0.48160151 0.54400176 0.46939781 0.39589925 0.33232347 0.36704074 0.66684634 0.35934564 0.60464502 0.55774000 0.33190671 0.23281463 0.57231661 0.59731207 0.31976740 0.43847754 0.28977926 0.52353471 0.68566824 0.49777870 0.62141952 0.44272211 0.32940179 0.11185343 0.65920317 0.21584979 0.23534606 0.47854691 0.66600363 0.24409274 0.32777551 0.69318042 0.33104289 0.55341856 0.14071823 0.51905655 0.70349595 0.33930778 0.55652932 0.82104229 0.35195954 0.79369184 0.42044988 0.52587476 0.68376704 0.30180900 0.59184986 0.68205502 0.53554402 0.33476417 0.75005355 0.48850110 position of ions in cartesian coordinates (Angst): 4.68728560 2.26409670 4.81601510 5.44001760 4.69397810 3.95899250 3.32323470 3.67040740 6.66846340 3.59345640 6.04645020 5.57740000 3.31906710 2.32814630 5.72316610 5.97312070 3.19767400 4.38477540 2.89779260 5.23534710 6.85668240 4.97778700 6.21419520 4.42722110 3.29401790 1.11853430 6.59203170 2.15849790 2.35346060 4.78546910 6.66003630 2.44092740 3.27775510 6.93180420 3.31042890 5.53418560 1.40718230 5.19056550 7.03495950 3.39307780 5.56529320 8.21042290 3.51959540 7.93691840 4.20449880 5.25874760 6.83767040 3.01809000 5.91849860 6.82055020 5.35544020 3.34764170 7.50053550 4.88501100 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1347 Maximum index for augmentation-charges 4057 (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) : 0.3700434E+03 (-0.1428507E+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 = 1095.67142187 -Hartree energ DENC = -2892.72251318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.23014665 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00014117 eigenvalues EBANDS = -265.86034612 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.04338603 eV energy without entropy = 370.04352720 energy(sigma->0) = 370.04343309 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3663579E+03 (-0.3534487E+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 = 1095.67142187 -Hartree energ DENC = -2892.72251318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.23014665 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00976055 eigenvalues EBANDS = -632.22817999 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.68545389 eV energy without entropy = 3.67569334 energy(sigma->0) = 3.68220037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9855702E+02 (-0.9820941E+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 = 1095.67142187 -Hartree energ DENC = -2892.72251318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.23014665 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01710106 eigenvalues EBANDS = -730.79253621 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.87156182 eV energy without entropy = -94.88866288 energy(sigma->0) = -94.87726218 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4389782E+01 (-0.4377554E+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 = 1095.67142187 -Hartree energ DENC = -2892.72251318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.23014665 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02002697 eigenvalues EBANDS = -735.18524453 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.26134423 eV energy without entropy = -99.28137120 energy(sigma->0) = -99.26801988 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8820954E-01 (-0.8818256E-01) number of electron 49.9999956 magnetization augmentation part 2.6886285 magnetization Broyden mixing: rms(total) = 0.22138E+01 rms(broyden)= 0.22129E+01 rms(prec ) = 0.27235E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.67142187 -Hartree energ DENC = -2892.72251318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.23014665 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01959274 eigenvalues EBANDS = -735.27301983 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.34955376 eV energy without entropy = -99.36914650 energy(sigma->0) = -99.35608468 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8559874E+01 (-0.3075023E+01) number of electron 49.9999964 magnetization augmentation part 2.1111090 magnetization Broyden mixing: rms(total) = 0.11480E+01 rms(broyden)= 0.11476E+01 rms(prec ) = 0.12811E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1637 1.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.67142187 -Hartree energ DENC = -2993.86863406 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.87594304 PAW double counting = 3071.30063424 -3009.62694980 entropy T*S EENTRO = 0.03010783 eigenvalues EBANDS = -630.80735409 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.78967977 eV energy without entropy = -90.81978760 energy(sigma->0) = -90.79971571 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8167554E+00 (-0.1635804E+00) number of electron 49.9999962 magnetization augmentation part 2.0302030 magnetization Broyden mixing: rms(total) = 0.47509E+00 rms(broyden)= 0.47499E+00 rms(prec ) = 0.58015E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2633 1.0977 1.4288 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.67142187 -Hartree energ DENC = -3018.26631810 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.84576165 PAW double counting = 4618.64999188 -4557.05716767 entropy T*S EENTRO = 0.03410868 eigenvalues EBANDS = -607.48587388 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.97292437 eV energy without entropy = -90.00703305 energy(sigma->0) = -89.98429393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3702979E+00 (-0.5329349E-01) number of electron 49.9999962 magnetization augmentation part 2.0459105 magnetization Broyden mixing: rms(total) = 0.16982E+00 rms(broyden)= 0.16980E+00 rms(prec ) = 0.22970E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4440 2.1337 1.0991 1.0991 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.67142187 -Hartree energ DENC = -3034.49612067 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.10649952 PAW double counting = 5329.11755984 -5267.52170914 entropy T*S EENTRO = 0.03103046 eigenvalues EBANDS = -592.14645958 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.60262650 eV energy without entropy = -89.63365696 energy(sigma->0) = -89.61296999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8492950E-01 (-0.1454069E-01) number of electron 49.9999962 magnetization augmentation part 2.0499124 magnetization Broyden mixing: rms(total) = 0.49130E-01 rms(broyden)= 0.49103E-01 rms(prec ) = 0.91987E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4164 2.2471 1.0339 1.1922 1.1922 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.67142187 -Hartree energ DENC = -3049.95909302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.04924834 PAW double counting = 5601.64066595 -5540.09412615 entropy T*S EENTRO = 0.03090907 eigenvalues EBANDS = -577.49187426 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.51769700 eV energy without entropy = -89.54860607 energy(sigma->0) = -89.52800002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) : 0.9880956E-02 (-0.2234351E-02) number of electron 49.9999962 magnetization augmentation part 2.0416375 magnetization Broyden mixing: rms(total) = 0.29745E-01 rms(broyden)= 0.29731E-01 rms(prec ) = 0.60492E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4924 2.1824 2.1824 0.9113 1.0931 1.0931 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.67142187 -Hartree energ DENC = -3056.52298055 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31393154 PAW double counting = 5609.24806249 -5547.71339030 entropy T*S EENTRO = 0.03174516 eigenvalues EBANDS = -571.17175745 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.50781604 eV energy without entropy = -89.53956120 energy(sigma->0) = -89.51839776 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.1057171E-02 (-0.9559059E-03) number of electron 49.9999962 magnetization augmentation part 2.0417282 magnetization Broyden mixing: rms(total) = 0.15842E-01 rms(broyden)= 0.15837E-01 rms(prec ) = 0.38177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5067 2.4864 2.2905 1.0139 1.0139 1.1179 1.1179 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.67142187 -Hartree energ DENC = -3060.47525359 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40110872 PAW double counting = 5565.03366357 -5503.47576745 entropy T*S EENTRO = 0.03161369 eigenvalues EBANDS = -567.33081122 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.50887321 eV energy without entropy = -89.54048690 energy(sigma->0) = -89.51941111 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.2691492E-02 (-0.2885181E-03) number of electron 49.9999962 magnetization augmentation part 2.0438977 magnetization Broyden mixing: rms(total) = 0.10328E-01 rms(broyden)= 0.10322E-01 rms(prec ) = 0.24453E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5853 2.8989 2.5496 1.3768 1.1508 1.0250 1.0478 1.0478 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.67142187 -Hartree energ DENC = -3063.16300910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45764787 PAW double counting = 5545.43897581 -5483.86849083 entropy T*S EENTRO = 0.03128546 eigenvalues EBANDS = -564.71454699 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.51156471 eV energy without entropy = -89.54285017 energy(sigma->0) = -89.52199320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.4369331E-02 (-0.1522282E-03) number of electron 49.9999962 magnetization augmentation part 2.0450995 magnetization Broyden mixing: rms(total) = 0.89625E-02 rms(broyden)= 0.89593E-02 rms(prec ) = 0.15258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6410 3.3640 2.6023 2.0472 0.9171 1.0588 1.0588 1.0400 1.0400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.67142187 -Hartree energ DENC = -3065.14005305 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47012072 PAW double counting = 5531.57156537 -5469.99152536 entropy T*S EENTRO = 0.03141802 eigenvalues EBANDS = -562.76403281 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.51593404 eV energy without entropy = -89.54735206 energy(sigma->0) = -89.52640671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.2874901E-02 (-0.6961015E-04) number of electron 49.9999962 magnetization augmentation part 2.0440097 magnetization Broyden mixing: rms(total) = 0.37911E-02 rms(broyden)= 0.37898E-02 rms(prec ) = 0.77113E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7657 4.6844 2.5762 2.2339 1.0335 1.0335 1.1642 1.1642 1.1112 0.8905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.67142187 -Hartree energ DENC = -3066.43486881 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50085094 PAW double counting = 5542.97982036 -5481.40278658 entropy T*S EENTRO = 0.03137700 eigenvalues EBANDS = -561.49977492 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.51880894 eV energy without entropy = -89.55018594 energy(sigma->0) = -89.52926794 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 706 total energy-change (2. order) :-0.2759348E-02 (-0.6726837E-04) number of electron 49.9999962 magnetization augmentation part 2.0422396 magnetization Broyden mixing: rms(total) = 0.42998E-02 rms(broyden)= 0.42975E-02 rms(prec ) = 0.62779E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8299 5.5275 2.6799 2.2802 1.5945 0.9802 0.9802 1.0862 1.0862 1.0421 1.0421 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.67142187 -Hartree energ DENC = -3067.01641332 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.50775528 PAW double counting = 5547.83328758 -5486.25862933 entropy T*S EENTRO = 0.03136305 eigenvalues EBANDS = -560.92550462 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.52156829 eV energy without entropy = -89.55293134 energy(sigma->0) = -89.53202264 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 757 total energy-change (2. order) :-0.1583557E-02 (-0.3863495E-04) number of electron 49.9999962 magnetization augmentation part 2.0437072 magnetization Broyden mixing: rms(total) = 0.17543E-02 rms(broyden)= 0.17519E-02 rms(prec ) = 0.28929E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8411 6.2758 2.7025 2.4834 1.8339 1.0846 1.0846 1.0301 1.0301 0.9781 0.9781 0.7713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.67142187 -Hartree energ DENC = -3066.83432855 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49037783 PAW double counting = 5544.37315444 -5482.79458833 entropy T*S EENTRO = 0.03130612 eigenvalues EBANDS = -561.09564643 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.52315184 eV energy without entropy = -89.55445796 energy(sigma->0) = -89.53358722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.5843573E-03 (-0.5718397E-05) number of electron 49.9999962 magnetization augmentation part 2.0436900 magnetization Broyden mixing: rms(total) = 0.11108E-02 rms(broyden)= 0.11107E-02 rms(prec ) = 0.19198E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8860 6.7022 2.9702 2.3526 2.3526 1.1343 1.1343 1.0758 0.9148 1.0265 1.0265 0.9714 0.9714 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.67142187 -Hartree energ DENC = -3066.88467934 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49148132 PAW double counting = 5544.59960066 -5483.02145915 entropy T*S EENTRO = 0.03131207 eigenvalues EBANDS = -561.04656483 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.52373620 eV energy without entropy = -89.55504827 energy(sigma->0) = -89.53417356 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 571 total energy-change (2. order) :-0.5912467E-03 (-0.7299566E-05) number of electron 49.9999962 magnetization augmentation part 2.0435736 magnetization Broyden mixing: rms(total) = 0.69402E-03 rms(broyden)= 0.69344E-03 rms(prec ) = 0.10236E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9353 7.1894 3.7084 2.5415 2.2145 1.6502 0.9362 0.9362 1.0220 1.0220 1.0359 1.0359 0.9333 0.9333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.67142187 -Hartree energ DENC = -3066.83872479 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48822197 PAW double counting = 5543.38200088 -5481.80331383 entropy T*S EENTRO = 0.03133318 eigenvalues EBANDS = -561.09041792 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.52432745 eV energy without entropy = -89.55566062 energy(sigma->0) = -89.53477184 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1240285E-03 (-0.9571138E-06) number of electron 49.9999962 magnetization augmentation part 2.0434607 magnetization Broyden mixing: rms(total) = 0.45644E-03 rms(broyden)= 0.45634E-03 rms(prec ) = 0.65282E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9799 7.5082 3.9915 2.4652 2.4652 1.8122 1.0528 1.0528 1.2172 1.2172 1.0067 1.0067 1.0525 0.9352 0.9352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.67142187 -Hartree energ DENC = -3066.87054257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49023913 PAW double counting = 5544.28240122 -5482.70415524 entropy T*S EENTRO = 0.03132435 eigenvalues EBANDS = -561.06029143 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.52445148 eV energy without entropy = -89.55577583 energy(sigma->0) = -89.53489293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 431 total energy-change (2. order) :-0.8868851E-04 (-0.1388760E-05) number of electron 49.9999962 magnetization augmentation part 2.0433021 magnetization Broyden mixing: rms(total) = 0.34479E-03 rms(broyden)= 0.34445E-03 rms(prec ) = 0.46319E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9887 7.6672 4.5810 2.5961 2.5961 1.8307 1.5201 1.0125 1.0125 1.1014 1.1014 1.0143 1.0143 0.8874 0.9481 0.9481 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.67142187 -Hartree energ DENC = -3066.87714724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49085123 PAW double counting = 5544.03293589 -5482.45513587 entropy T*S EENTRO = 0.03130849 eigenvalues EBANDS = -561.05392574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.52454017 eV energy without entropy = -89.55584865 energy(sigma->0) = -89.53497633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.2061428E-04 (-0.4016011E-06) number of electron 49.9999962 magnetization augmentation part 2.0433602 magnetization Broyden mixing: rms(total) = 0.25519E-03 rms(broyden)= 0.25511E-03 rms(prec ) = 0.32838E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9617 7.8001 4.6767 2.6456 2.6456 1.9957 1.6314 1.0456 1.0456 1.1075 1.1075 1.0006 1.0006 0.8917 0.8917 0.9506 0.9506 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.67142187 -Hartree energ DENC = -3066.85716823 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48979964 PAW double counting = 5543.81323921 -5482.23518250 entropy T*S EENTRO = 0.03131089 eigenvalues EBANDS = -561.07313287 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.52456078 eV energy without entropy = -89.55587167 energy(sigma->0) = -89.53499774 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 395 total energy-change (2. order) :-0.1058663E-04 (-0.1905466E-06) number of electron 49.9999962 magnetization augmentation part 2.0434121 magnetization Broyden mixing: rms(total) = 0.10905E-03 rms(broyden)= 0.10898E-03 rms(prec ) = 0.14788E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9852 7.9036 4.8898 2.9912 2.6436 2.1678 1.7035 1.1599 1.1599 1.1108 1.1108 0.9864 0.9864 1.0443 1.0443 0.9591 0.9591 0.9284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.67142187 -Hartree energ DENC = -3066.85385743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48963385 PAW double counting = 5543.81124101 -5482.23312940 entropy T*S EENTRO = 0.03131634 eigenvalues EBANDS = -561.07634881 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.52457137 eV energy without entropy = -89.55588771 energy(sigma->0) = -89.53501015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.4749804E-05 (-0.1245708E-06) number of electron 49.9999962 magnetization augmentation part 2.0434121 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1095.67142187 -Hartree energ DENC = -3066.86007742 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48995532 PAW double counting = 5543.88130113 -5482.30325173 entropy T*S EENTRO = 0.03131922 eigenvalues EBANDS = -561.07039571 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.52457612 eV energy without entropy = -89.55589533 energy(sigma->0) = -89.53501585 -------------------------------------------------------------------------------------------------------- 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 -79.5711 2 -79.7656 3 -79.4938 4 -79.5527 5 -93.0187 6 -93.1520 7 -93.1457 8 -93.7786 9 -39.5793 10 -39.5946 11 -39.6391 12 -39.5765 13 -39.6995 14 -39.6503 15 -39.9411 16 -39.6932 17 -39.9107 18 -40.7384 E-fermi : -5.6760 XC(G=0): -2.5945 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1759 2.00000 2 -23.7166 2.00000 3 -23.5288 2.00000 4 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-.162E+02 0.142E+02 0.108E+02 0.514E-03 -.542E-03 0.466E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68729 2.26410 4.81602 0.147480 0.001058 -0.020876 5.44002 4.69398 3.95899 -0.035421 -0.150284 0.228299 3.32323 3.67041 6.66846 0.059840 -0.904147 -0.048818 3.59346 6.04645 5.57740 0.604167 -0.759328 -0.334669 3.31907 2.32815 5.72317 -0.002298 0.007458 0.090472 5.97312 3.19767 4.38478 0.083041 -0.444324 0.189863 2.89779 5.23535 6.85668 0.370933 -0.531905 -0.309772 4.97779 6.21420 4.42722 -0.412428 -0.565571 0.237562 3.29402 1.11853 6.59203 -0.011726 0.065743 -0.013231 2.15850 2.35346 4.78547 -0.032934 0.020075 0.047770 6.66004 2.44093 3.27776 -0.238993 0.445214 0.043489 6.93180 3.31043 5.53419 -0.133619 0.092406 -0.064004 1.40718 5.19057 7.03496 0.056984 0.534394 -0.634879 3.39308 5.56529 8.21042 0.366278 0.521913 -0.035434 3.51960 7.93692 4.20450 -0.316187 -0.048077 0.831221 5.25875 6.83767 3.01809 -1.042607 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2.926 0.004 4.169 5 0.672 0.957 0.307 1.936 6 0.669 0.948 0.301 1.919 7 0.670 0.948 0.301 1.918 8 0.665 0.866 0.248 1.780 9 0.152 0.001 0.000 0.153 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 0.153 0.001 0.000 0.154 16 0.141 0.001 0.000 0.142 17 0.156 0.001 0.000 0.157 18 0.139 0.002 0.000 0.140 -------------------------------------------------- tot 9.12 15.57 1.18 25.87 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 157.752 User time (sec): 156.993 System time (sec): 0.760 Elapsed time (sec): 157.942 Maximum memory used (kb): 890576. Average memory used (kb): N/A Minor page faults: 122002 Major page faults: 0 Voluntary context switches: 3403