vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 08:10:30 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 0.472 0.260 0.490- 6 1.64 5 1.65 2 0.585 0.503 0.517- 6 1.64 8 1.66 3 0.262 0.365 0.623- 5 1.63 7 1.64 4 0.171 0.603 0.528- 18 0.97 7 1.66 5 0.324 0.229 0.559- 10 1.49 9 1.50 3 1.63 1 1.65 6 0.609 0.347 0.472- 12 1.48 11 1.49 1 1.64 2 1.64 7 0.237 0.524 0.658- 14 1.48 13 1.50 3 1.64 4 1.66 8 0.575 0.656 0.455- 17 1.48 15 1.49 16 1.50 2 1.66 9 0.339 0.128 0.668- 5 1.50 10 0.236 0.182 0.449- 5 1.49 11 0.648 0.339 0.328- 6 1.49 12 0.715 0.289 0.557- 6 1.48 13 0.136 0.533 0.769- 7 1.50 14 0.364 0.590 0.696- 7 1.48 15 0.517 0.751 0.555- 8 1.49 16 0.482 0.651 0.337- 8 1.50 17 0.710 0.708 0.418- 8 1.48 18 0.228 0.614 0.450- 4 0.97 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) 0.471537450 0.259556070 0.489973140 0.584584650 0.502685970 0.517196740 0.262187790 0.365478560 0.623448350 0.170824990 0.603444440 0.528177030 0.324437320 0.229081870 0.558769560 0.608822080 0.346770660 0.471815130 0.237211590 0.524265450 0.658398660 0.575278220 0.656436500 0.455060670 0.339183870 0.128024280 0.667964150 0.235923150 0.181906590 0.449161110 0.648079860 0.339135520 0.327984770 0.714643180 0.288796340 0.557400560 0.135538920 0.532969650 0.768741200 0.364314890 0.590020660 0.696467940 0.517285960 0.750657660 0.555133280 0.482484860 0.651134980 0.336938590 0.709601760 0.707675210 0.418030790 0.228145500 0.614477680 0.450396490 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) 0.47153745 0.25955607 0.48997314 0.58458465 0.50268597 0.51719674 0.26218779 0.36547856 0.62344835 0.17082499 0.60344444 0.52817703 0.32443732 0.22908187 0.55876956 0.60882208 0.34677066 0.47181513 0.23721159 0.52426545 0.65839866 0.57527822 0.65643650 0.45506067 0.33918387 0.12802428 0.66796415 0.23592315 0.18190659 0.44916111 0.64807986 0.33913552 0.32798477 0.71464318 0.28879634 0.55740056 0.13553892 0.53296965 0.76874120 0.36431489 0.59002066 0.69646794 0.51728596 0.75065766 0.55513328 0.48248486 0.65113498 0.33693859 0.70960176 0.70767521 0.41803079 0.22814550 0.61447768 0.45039649 position of ions in cartesian coordinates (Angst): 4.71537450 2.59556070 4.89973140 5.84584650 5.02685970 5.17196740 2.62187790 3.65478560 6.23448350 1.70824990 6.03444440 5.28177030 3.24437320 2.29081870 5.58769560 6.08822080 3.46770660 4.71815130 2.37211590 5.24265450 6.58398660 5.75278220 6.56436500 4.55060670 3.39183870 1.28024280 6.67964150 2.35923150 1.81906590 4.49161110 6.48079860 3.39135520 3.27984770 7.14643180 2.88796340 5.57400560 1.35538920 5.32969650 7.68741200 3.64314890 5.90020660 6.96467940 5.17285960 7.50657660 5.55133280 4.82484860 6.51134980 3.36938590 7.09601760 7.07675210 4.18030790 2.28145500 6.14477680 4.50396490 -------------------------------------------------------------------------------------------------------- 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 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. 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 1341 Maximum index for augmentation-charges 4062 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3671795E+03 (-0.1429887E+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 = 901.73109033 -Hartree energ DENC = -2697.47543533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82664117 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00365926 eigenvalues EBANDS = -269.63124661 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.17952682 eV energy without entropy = 367.17586755 energy(sigma->0) = 367.17830706 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3633456E+03 (-0.3490981E+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 = 901.73109033 -Hartree energ DENC = -2697.47543533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82664117 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00228265 eigenvalues EBANDS = -632.97543028 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.83396654 eV energy without entropy = 3.83168389 energy(sigma->0) = 3.83320566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9946608E+02 (-0.9912552E+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 = 901.73109033 -Hartree energ DENC = -2697.47543533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82664117 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01745033 eigenvalues EBANDS = -732.45667434 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.63210984 eV energy without entropy = -95.64956017 energy(sigma->0) = -95.63792661 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4494385E+01 (-0.4482067E+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 = 901.73109033 -Hartree energ DENC = -2697.47543533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82664117 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02204594 eigenvalues EBANDS = -736.95565483 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.12649472 eV energy without entropy = -100.14854066 energy(sigma->0) = -100.13384336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8614609E-01 (-0.8610334E-01) number of electron 50.0000064 magnetization augmentation part 2.6719016 magnetization Broyden mixing: rms(total) = 0.22138E+01 rms(broyden)= 0.22127E+01 rms(prec ) = 0.27251E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.73109033 -Hartree energ DENC = -2697.47543533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82664117 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02173134 eigenvalues EBANDS = -737.04148631 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21264080 eV energy without entropy = -100.23437215 energy(sigma->0) = -100.21988458 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8606872E+01 (-0.3115087E+01) number of electron 50.0000054 magnetization augmentation part 2.1057123 magnetization Broyden mixing: rms(total) = 0.11637E+01 rms(broyden)= 0.11633E+01 rms(prec ) = 0.12976E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1616 1.1616 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.73109033 -Hartree energ DENC = -2800.14760839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.57878959 PAW double counting = 3092.10680617 -3030.51294259 entropy T*S EENTRO = 0.02711588 eigenvalues EBANDS = -631.02417086 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.60576867 eV energy without entropy = -91.63288454 energy(sigma->0) = -91.61480729 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8172219E+00 (-0.1751928E+00) number of electron 50.0000053 magnetization augmentation part 2.0222875 magnetization Broyden mixing: rms(total) = 0.48204E+00 rms(broyden)= 0.48197E+00 rms(prec ) = 0.58800E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2627 1.1326 1.3928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.73109033 -Hartree energ DENC = -2825.85994273 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.63820568 PAW double counting = 4684.37439763 -4622.87734828 entropy T*S EENTRO = 0.02615785 eigenvalues EBANDS = -606.45625843 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.78854674 eV energy without entropy = -90.81470460 energy(sigma->0) = -90.79726603 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3768592E+00 (-0.5363709E-01) number of electron 50.0000053 magnetization augmentation part 2.0436734 magnetization Broyden mixing: rms(total) = 0.16680E+00 rms(broyden)= 0.16678E+00 rms(prec ) = 0.22866E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4661 2.1947 1.1019 1.1019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.73109033 -Hartree energ DENC = -2841.11638894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.88389890 PAW double counting = 5399.64992817 -5338.16053845 entropy T*S EENTRO = 0.02573479 eigenvalues EBANDS = -592.06056353 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41168754 eV energy without entropy = -90.43742232 energy(sigma->0) = -90.42026580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8807892E-01 (-0.1288991E-01) number of electron 50.0000053 magnetization augmentation part 2.0467502 magnetization Broyden mixing: rms(total) = 0.43153E-01 rms(broyden)= 0.43129E-01 rms(prec ) = 0.87641E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5094 2.3754 1.1077 1.1077 1.4467 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.73109033 -Hartree energ DENC = -2856.92027029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.89146593 PAW double counting = 5696.41055579 -5634.97913295 entropy T*S EENTRO = 0.02650505 eigenvalues EBANDS = -577.11897368 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32360861 eV energy without entropy = -90.35011367 energy(sigma->0) = -90.33244363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7701616E-02 (-0.4195296E-02) number of electron 50.0000053 magnetization augmentation part 2.0367569 magnetization Broyden mixing: rms(total) = 0.32469E-01 rms(broyden)= 0.32450E-01 rms(prec ) = 0.57259E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4895 2.1630 2.1630 0.9034 1.1090 1.1090 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.73109033 -Hartree energ DENC = -2865.25461281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24299290 PAW double counting = 5731.63600509 -5670.21909458 entropy T*S EENTRO = 0.02534519 eigenvalues EBANDS = -569.11278432 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31590700 eV energy without entropy = -90.34125219 energy(sigma->0) = -90.32435539 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.2747919E-02 (-0.5323526E-03) number of electron 50.0000053 magnetization augmentation part 2.0383573 magnetization Broyden mixing: rms(total) = 0.15281E-01 rms(broyden)= 0.15272E-01 rms(prec ) = 0.38113E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4673 2.3251 2.3251 1.1622 1.1622 0.9147 0.9147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.73109033 -Hartree energ DENC = -2866.09074201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20177323 PAW double counting = 5689.53300294 -5628.08949892 entropy T*S EENTRO = 0.02609158 eigenvalues EBANDS = -568.26552326 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31865492 eV energy without entropy = -90.34474649 energy(sigma->0) = -90.32735211 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.2727396E-02 (-0.6884036E-03) number of electron 50.0000053 magnetization augmentation part 2.0438701 magnetization Broyden mixing: rms(total) = 0.13788E-01 rms(broyden)= 0.13777E-01 rms(prec ) = 0.27510E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4302 2.6485 2.4142 1.0925 1.0925 1.0269 1.0269 0.7098 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.73109033 -Hartree energ DENC = -2868.19583329 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23724004 PAW double counting = 5672.94567690 -5611.48337747 entropy T*S EENTRO = 0.02541863 eigenvalues EBANDS = -566.21674864 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32138231 eV energy without entropy = -90.34680094 energy(sigma->0) = -90.32985519 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1892959E-02 (-0.1482369E-03) number of electron 50.0000053 magnetization augmentation part 2.0419621 magnetization Broyden mixing: rms(total) = 0.89617E-02 rms(broyden)= 0.89610E-02 rms(prec ) = 0.18712E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5206 3.1455 2.5109 1.5598 1.0910 1.0910 1.0941 0.8362 0.8362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.73109033 -Hartree energ DENC = -2870.00968165 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28862253 PAW double counting = 5674.88011222 -5613.41910796 entropy T*S EENTRO = 0.02553044 eigenvalues EBANDS = -564.45499239 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32327527 eV energy without entropy = -90.34880571 energy(sigma->0) = -90.33178542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 614 total energy-change (2. order) :-0.4529726E-02 (-0.2776797E-03) number of electron 50.0000053 magnetization augmentation part 2.0389434 magnetization Broyden mixing: rms(total) = 0.75391E-02 rms(broyden)= 0.75320E-02 rms(prec ) = 0.12203E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6101 4.0184 2.5988 2.1221 1.1070 1.1070 0.8901 0.8901 0.9669 0.7907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.73109033 -Hartree energ DENC = -2871.77989653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31826897 PAW double counting = 5677.03939432 -5615.57688605 entropy T*S EENTRO = 0.02568941 eigenvalues EBANDS = -562.72061665 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32780500 eV energy without entropy = -90.35349440 energy(sigma->0) = -90.33636813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.2244372E-02 (-0.3600195E-04) number of electron 50.0000053 magnetization augmentation part 2.0391665 magnetization Broyden mixing: rms(total) = 0.56711E-02 rms(broyden)= 0.56700E-02 rms(prec ) = 0.83934E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7007 4.8175 2.5175 2.5175 1.0671 1.0671 1.1888 1.1888 1.0357 0.8035 0.8035 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.73109033 -Hartree energ DENC = -2872.26663563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31941557 PAW double counting = 5674.75611244 -5613.29256664 entropy T*S EENTRO = 0.02547137 eigenvalues EBANDS = -562.23808801 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33004937 eV energy without entropy = -90.35552074 energy(sigma->0) = -90.33853983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2312897E-02 (-0.1172159E-03) number of electron 50.0000053 magnetization augmentation part 2.0408691 magnetization Broyden mixing: rms(total) = 0.37035E-02 rms(broyden)= 0.36973E-02 rms(prec ) = 0.53474E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7885 5.9194 2.7847 2.2680 1.8389 1.0359 1.0359 1.1105 1.1105 0.9298 0.8198 0.8198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.73109033 -Hartree energ DENC = -2872.45739075 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31531259 PAW double counting = 5672.16136148 -5610.69687114 entropy T*S EENTRO = 0.02541541 eigenvalues EBANDS = -562.04643138 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33236227 eV energy without entropy = -90.35777767 energy(sigma->0) = -90.34083407 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.8214638E-03 (-0.1578058E-04) number of electron 50.0000053 magnetization augmentation part 2.0409570 magnetization Broyden mixing: rms(total) = 0.30028E-02 rms(broyden)= 0.30024E-02 rms(prec ) = 0.39902E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7427 6.1013 2.8296 2.3532 1.7278 1.0320 1.0320 1.1312 1.1312 1.0363 0.8310 0.8537 0.8537 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.73109033 -Hartree energ DENC = -2872.35438799 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30408344 PAW double counting = 5669.20700677 -5607.74230383 entropy T*S EENTRO = 0.02547842 eigenvalues EBANDS = -562.13930208 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33318373 eV energy without entropy = -90.35866215 energy(sigma->0) = -90.34167654 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3414583E-03 (-0.8919997E-05) number of electron 50.0000053 magnetization augmentation part 2.0408424 magnetization Broyden mixing: rms(total) = 0.14033E-02 rms(broyden)= 0.14021E-02 rms(prec ) = 0.20609E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8393 6.7792 3.2314 2.5204 2.0390 1.4603 1.0807 1.0807 1.0780 1.0780 0.9319 0.9319 0.8499 0.8499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.73109033 -Hartree energ DENC = -2872.38962007 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30467361 PAW double counting = 5671.01335219 -5609.54846160 entropy T*S EENTRO = 0.02547716 eigenvalues EBANDS = -562.10518802 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33352519 eV energy without entropy = -90.35900235 energy(sigma->0) = -90.34201758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) :-0.4298898E-03 (-0.6945693E-05) number of electron 50.0000053 magnetization augmentation part 2.0404535 magnetization Broyden mixing: rms(total) = 0.62117E-03 rms(broyden)= 0.62014E-03 rms(prec ) = 0.89574E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8449 7.3273 3.6046 2.4730 2.3786 1.0405 1.0405 1.3639 0.9935 0.9935 1.0352 1.0352 0.8532 0.8446 0.8446 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.73109033 -Hartree energ DENC = -2872.42984268 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30650622 PAW double counting = 5673.72337346 -5612.25929502 entropy T*S EENTRO = 0.02551435 eigenvalues EBANDS = -562.06645294 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33395508 eV energy without entropy = -90.35946943 energy(sigma->0) = -90.34245986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.6913827E-04 (-0.6601398E-06) number of electron 50.0000053 magnetization augmentation part 2.0404072 magnetization Broyden mixing: rms(total) = 0.51043E-03 rms(broyden)= 0.51028E-03 rms(prec ) = 0.71362E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8913 7.6351 4.0483 2.5884 2.2496 1.0877 1.0877 1.4946 1.1012 1.1012 1.2585 1.2585 0.8444 0.8444 0.9565 0.8137 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.73109033 -Hartree energ DENC = -2872.41409151 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30527571 PAW double counting = 5673.42113459 -5611.95687636 entropy T*S EENTRO = 0.02551035 eigenvalues EBANDS = -562.08121853 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33402422 eV energy without entropy = -90.35953457 energy(sigma->0) = -90.34252767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 411 total energy-change (2. order) :-0.7364414E-04 (-0.1310853E-05) number of electron 50.0000053 magnetization augmentation part 2.0404250 magnetization Broyden mixing: rms(total) = 0.52026E-03 rms(broyden)= 0.52007E-03 rms(prec ) = 0.67993E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8689 7.7039 4.2062 2.6841 2.2805 1.9446 1.0792 1.0792 1.0532 1.0532 1.1975 1.1975 1.0194 0.8824 0.8824 0.8199 0.8199 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.73109033 -Hartree energ DENC = -2872.40834308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30545900 PAW double counting = 5673.08021168 -5611.61598229 entropy T*S EENTRO = 0.02550750 eigenvalues EBANDS = -562.08719221 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33409786 eV energy without entropy = -90.35960536 energy(sigma->0) = -90.34260036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1409175E-04 (-0.4043832E-06) number of electron 50.0000053 magnetization augmentation part 2.0403558 magnetization Broyden mixing: rms(total) = 0.35897E-03 rms(broyden)= 0.35889E-03 rms(prec ) = 0.46087E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8930 7.8181 4.3899 2.7210 2.7210 1.8205 1.5796 1.2253 1.2253 1.0868 1.0868 1.0986 1.0986 0.8870 0.8870 0.8457 0.8457 0.8437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.73109033 -Hartree energ DENC = -2872.41484491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30606667 PAW double counting = 5673.16458267 -5611.70055855 entropy T*S EENTRO = 0.02550808 eigenvalues EBANDS = -562.08110744 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33411195 eV energy without entropy = -90.35962003 energy(sigma->0) = -90.34261464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.5508887E-05 (-0.5614311E-06) number of electron 50.0000053 magnetization augmentation part 2.0403558 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 901.73109033 -Hartree energ DENC = -2872.40388513 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30542355 PAW double counting = 5672.76247472 -5611.29828513 entropy T*S EENTRO = 0.02550358 eigenvalues EBANDS = -562.09159058 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33411746 eV energy without entropy = -90.35962104 energy(sigma->0) = -90.34261865 -------------------------------------------------------------------------------------------------------- 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 -79.7459 2 -79.7835 3 -79.5939 4 -79.4019 5 -93.1851 6 -93.1787 7 -92.8375 8 -92.9165 9 -39.7458 10 -39.7238 11 -39.7342 12 -39.7511 13 -39.3503 14 -39.3856 15 -39.8130 16 -39.8781 17 -39.8958 18 -43.7653 E-fermi : -5.8009 XC(G=0): -2.6431 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1679 2.00000 2 -23.9227 2.00000 3 -23.6305 2.00000 4 -23.2954 2.00000 5 -14.1194 2.00000 6 -13.4126 2.00000 7 -12.4981 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0.377E+02 -.501E+00 -.178E+02 -.184E-02 -.276E-03 -.527E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.71537 2.59556 4.89973 -0.196035 -0.135175 0.125136 5.84585 5.02686 5.17197 0.085596 0.294678 -0.043411 2.62188 3.65479 6.23448 0.020141 -0.074137 0.117573 1.70825 6.03444 5.28177 0.038769 -0.120460 0.074238 3.24437 2.29082 5.58770 0.231328 0.311313 -0.030364 6.08822 3.46771 4.71815 -0.034989 -0.100942 -0.089758 2.37212 5.24265 6.58399 -0.448315 0.109447 0.040703 5.75278 6.56436 4.55061 -0.221797 -0.117920 0.050237 3.39184 1.28024 6.67964 0.031661 0.056148 -0.119637 2.35923 1.81907 4.49161 -0.036082 -0.064218 0.014721 6.48080 3.39136 3.27985 -0.043586 0.060593 0.009873 7.14643 2.88796 5.57401 0.082152 -0.030668 0.131673 1.35539 5.32970 7.68741 0.178568 -0.032802 -0.306954 3.64315 5.90021 6.96468 0.148722 -0.104319 0.057245 5.17286 7.50658 5.55133 0.001383 -0.143217 0.052881 4.82485 6.51135 3.36939 0.127218 0.083743 -0.000459 7.09602 7.07675 4.18031 0.090763 -0.053975 -0.140199 2.28145 6.14478 4.50396 -0.055498 0.061910 0.056503 ----------------------------------------------------------------------------------- total drift: -0.005410 0.022888 0.011244 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3341174600 eV energy without entropy= -90.3596210418 energy(sigma->0) = -90.34261865 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.976 0.004 4.214 2 1.236 2.965 0.005 4.206 3 1.231 2.985 0.004 4.220 4 1.246 2.939 0.011 4.196 5 0.669 0.949 0.307 1.925 6 0.671 0.961 0.311 1.943 7 0.672 0.955 0.296 1.923 8 0.687 0.975 0.197 1.859 9 0.151 0.001 0.000 0.151 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.152 12 0.153 0.001 0.000 0.153 13 0.151 0.001 0.000 0.151 14 0.154 0.001 0.000 0.154 15 0.150 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.72 1.14 26.02 total amount of memory used by VASP MPI-rank0 218265. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1515. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.476 User time (sec): 159.584 System time (sec): 0.892 Elapsed time (sec): 160.656 Maximum memory used (kb): 890420. Average memory used (kb): N/A Minor page faults: 175635 Major page faults: 0 Voluntary context switches: 2904