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 01:45:01 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 0.467 0.244 0.474- 6 1.64 5 1.64 2 0.553 0.476 0.365- 6 1.64 8 1.65 3 0.331 0.380 0.661- 5 1.64 7 1.65 4 0.268 0.644 0.622- 18 0.97 7 1.66 5 0.328 0.250 0.561- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.262 0.515 0.725- 13 1.48 14 1.49 3 1.65 4 1.66 8 0.532 0.639 0.371- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.320 0.126 0.643- 5 1.49 10 0.213 0.259 0.466- 5 1.49 11 0.670 0.255 0.326- 6 1.48 12 0.684 0.357 0.550- 6 1.49 13 0.118 0.491 0.748- 7 1.48 14 0.337 0.544 0.850- 7 1.49 15 0.390 0.673 0.340- 8 1.49 16 0.623 0.705 0.273- 8 1.49 17 0.564 0.689 0.509- 8 1.50 18 0.350 0.694 0.617- 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) 0.467272820 0.243614400 0.473521110 0.552934750 0.475722990 0.364528040 0.330845760 0.379723380 0.660860330 0.268067780 0.644285480 0.621907630 0.328091560 0.249776560 0.560777200 0.598490320 0.332499500 0.430001220 0.262373490 0.514914410 0.725137870 0.532006600 0.638739290 0.371454810 0.320481300 0.125965480 0.642947650 0.213253340 0.259354690 0.466334190 0.670479420 0.254765090 0.326120580 0.683570760 0.357402550 0.549985920 0.117894170 0.490782700 0.747891360 0.337276940 0.544378440 0.850452220 0.390223960 0.672642330 0.340178390 0.622549110 0.704510230 0.273155350 0.563873470 0.689031950 0.509212500 0.350400570 0.694408490 0.616591640 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) 0.46727282 0.24361440 0.47352111 0.55293475 0.47572299 0.36452804 0.33084576 0.37972338 0.66086033 0.26806778 0.64428548 0.62190763 0.32809156 0.24977656 0.56077720 0.59849032 0.33249950 0.43000122 0.26237349 0.51491441 0.72513787 0.53200660 0.63873929 0.37145481 0.32048130 0.12596548 0.64294765 0.21325334 0.25935469 0.46633419 0.67047942 0.25476509 0.32612058 0.68357076 0.35740255 0.54998592 0.11789417 0.49078270 0.74789136 0.33727694 0.54437844 0.85045222 0.39022396 0.67264233 0.34017839 0.62254911 0.70451023 0.27315535 0.56387347 0.68903195 0.50921250 0.35040057 0.69440849 0.61659164 position of ions in cartesian coordinates (Angst): 4.67272820 2.43614400 4.73521110 5.52934750 4.75722990 3.64528040 3.30845760 3.79723380 6.60860330 2.68067780 6.44285480 6.21907630 3.28091560 2.49776560 5.60777200 5.98490320 3.32499500 4.30001220 2.62373490 5.14914410 7.25137870 5.32006600 6.38739290 3.71454810 3.20481300 1.25965480 6.42947650 2.13253340 2.59354690 4.66334190 6.70479420 2.54765090 3.26120580 6.83570760 3.57402550 5.49985920 1.17894170 4.90782700 7.47891360 3.37276940 5.44378440 8.50452220 3.90223960 6.72642330 3.40178390 6.22549110 7.04510230 2.73155350 5.63873470 6.89031950 5.09212500 3.50400570 6.94408490 6.16591640 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1339 Maximum index for augmentation-charges 4073 (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) : 0.3663880E+03 (-0.1429831E+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 = 865.99155173 -Hartree energ DENC = -2660.45195876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87031555 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00512732 eigenvalues EBANDS = -271.74164904 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.38795016 eV energy without entropy = 366.39307748 energy(sigma->0) = 366.38965926 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3630102E+03 (-0.3497160E+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 = 865.99155173 -Hartree energ DENC = -2660.45195876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87031555 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00289588 eigenvalues EBANDS = -634.75986250 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.37775990 eV energy without entropy = 3.37486401 energy(sigma->0) = 3.37679460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9906980E+02 (-0.9872461E+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 = 865.99155173 -Hartree energ DENC = -2660.45195876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87031555 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02034113 eigenvalues EBANDS = -733.84710798 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.69204033 eV energy without entropy = -95.71238146 energy(sigma->0) = -95.69882071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.4510291E+01 (-0.4500644E+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 = 865.99155173 -Hartree energ DENC = -2660.45195876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87031555 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02653112 eigenvalues EBANDS = -738.36358859 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20233096 eV energy without entropy = -100.22886208 energy(sigma->0) = -100.21117466 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.9014689E-01 (-0.9009461E-01) number of electron 50.0000023 magnetization augmentation part 2.6722797 magnetization Broyden mixing: rms(total) = 0.22206E+01 rms(broyden)= 0.22196E+01 rms(prec ) = 0.27307E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.99155173 -Hartree energ DENC = -2660.45195876 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.87031555 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02607639 eigenvalues EBANDS = -738.45328076 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29247784 eV energy without entropy = -100.31855424 energy(sigma->0) = -100.30116998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8612935E+01 (-0.3111596E+01) number of electron 50.0000019 magnetization augmentation part 2.1082024 magnetization Broyden mixing: rms(total) = 0.11668E+01 rms(broyden)= 0.11664E+01 rms(prec ) = 0.12995E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1666 1.1666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.99155173 -Hartree energ DENC = -2763.32994425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63357447 PAW double counting = 3102.72453545 -3041.13634700 entropy T*S EENTRO = 0.01805386 eigenvalues EBANDS = -632.21611842 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67954297 eV energy without entropy = -91.69759683 energy(sigma->0) = -91.68556093 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8080618E+00 (-0.1820477E+00) number of electron 50.0000019 magnetization augmentation part 2.0221671 magnetization Broyden mixing: rms(total) = 0.48374E+00 rms(broyden)= 0.48367E+00 rms(prec ) = 0.58960E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2628 1.1381 1.3875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.99155173 -Hartree energ DENC = -2789.32689179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.71346277 PAW double counting = 4720.39501074 -4658.91455546 entropy T*S EENTRO = 0.01662949 eigenvalues EBANDS = -607.38183991 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87148122 eV energy without entropy = -90.88811071 energy(sigma->0) = -90.87702438 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3790568E+00 (-0.5557802E-01) number of electron 50.0000019 magnetization augmentation part 2.0451574 magnetization Broyden mixing: rms(total) = 0.16755E+00 rms(broyden)= 0.16754E+00 rms(prec ) = 0.22762E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4692 2.2064 1.1006 1.1006 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.99155173 -Hartree energ DENC = -2804.31999080 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95579029 PAW double counting = 5435.59453394 -5374.11660979 entropy T*S EENTRO = 0.01600481 eigenvalues EBANDS = -593.24885583 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.49242447 eV energy without entropy = -90.50842927 energy(sigma->0) = -90.49775940 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8428892E-01 (-0.1351998E-01) number of electron 50.0000019 magnetization augmentation part 2.0483632 magnetization Broyden mixing: rms(total) = 0.42650E-01 rms(broyden)= 0.42628E-01 rms(prec ) = 0.84445E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5211 2.3743 1.1072 1.1072 1.4956 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.99155173 -Hartree energ DENC = -2820.30862625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.98686952 PAW double counting = 5743.45431668 -5682.03233102 entropy T*S EENTRO = 0.01567573 eigenvalues EBANDS = -578.15074313 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40813555 eV energy without entropy = -90.42381127 energy(sigma->0) = -90.41336079 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.5192109E-02 (-0.4572208E-02) number of electron 50.0000019 magnetization augmentation part 2.0374105 magnetization Broyden mixing: rms(total) = 0.31583E-01 rms(broyden)= 0.31570E-01 rms(prec ) = 0.53551E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5485 2.2930 2.2930 0.9154 1.1206 1.1206 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.99155173 -Hartree energ DENC = -2829.01125668 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35293976 PAW double counting = 5778.48468870 -5717.07697094 entropy T*S EENTRO = 0.01541676 eigenvalues EBANDS = -569.79446397 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40294344 eV energy without entropy = -90.41836020 energy(sigma->0) = -90.40808236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3925173E-02 (-0.6795329E-03) number of electron 50.0000019 magnetization augmentation part 2.0398136 magnetization Broyden mixing: rms(total) = 0.13609E-01 rms(broyden)= 0.13608E-01 rms(prec ) = 0.31822E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5535 2.6859 1.9275 1.0223 1.2068 1.2391 1.2391 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.99155173 -Hartree energ DENC = -2830.00088601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30268694 PAW double counting = 5725.86539655 -5664.42457806 entropy T*S EENTRO = 0.01527919 eigenvalues EBANDS = -568.79147014 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40686861 eV energy without entropy = -90.42214780 energy(sigma->0) = -90.41196167 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3551310E-02 (-0.6789817E-03) number of electron 50.0000018 magnetization augmentation part 2.0441048 magnetization Broyden mixing: rms(total) = 0.12773E-01 rms(broyden)= 0.12763E-01 rms(prec ) = 0.22743E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5182 2.6837 2.5414 0.9485 1.1250 1.1250 1.1020 1.1020 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.99155173 -Hartree energ DENC = -2832.41232079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37417499 PAW double counting = 5724.47146928 -5663.01788771 entropy T*S EENTRO = 0.01512904 eigenvalues EBANDS = -566.46768765 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41041992 eV energy without entropy = -90.42554896 energy(sigma->0) = -90.41546293 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 848 total energy-change (2. order) :-0.2619732E-02 (-0.1434327E-03) number of electron 50.0000018 magnetization augmentation part 2.0429163 magnetization Broyden mixing: rms(total) = 0.75095E-02 rms(broyden)= 0.75084E-02 rms(prec ) = 0.14492E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6586 3.3559 2.5172 2.0896 0.9332 1.0915 1.0915 1.0951 1.0951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.99155173 -Hartree energ DENC = -2833.26781834 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36119043 PAW double counting = 5706.23655377 -5644.78066039 entropy T*S EENTRO = 0.01513898 eigenvalues EBANDS = -565.60414703 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41303965 eV energy without entropy = -90.42817863 energy(sigma->0) = -90.41808598 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3005095E-02 (-0.1414166E-03) number of electron 50.0000019 magnetization augmentation part 2.0414407 magnetization Broyden mixing: rms(total) = 0.59573E-02 rms(broyden)= 0.59538E-02 rms(prec ) = 0.92941E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7195 4.4127 2.4790 2.3612 1.1415 1.1415 1.0683 0.8968 0.9872 0.9872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.99155173 -Hartree energ DENC = -2834.71189648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39671366 PAW double counting = 5716.53903234 -5655.08402994 entropy T*S EENTRO = 0.01508692 eigenvalues EBANDS = -564.19765417 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41604474 eV energy without entropy = -90.43113167 energy(sigma->0) = -90.42107372 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1968544E-02 (-0.3624646E-04) number of electron 50.0000018 magnetization augmentation part 2.0404348 magnetization Broyden mixing: rms(total) = 0.46058E-02 rms(broyden)= 0.46047E-02 rms(prec ) = 0.67378E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7680 5.1106 2.6607 2.3516 1.0774 1.0774 1.3942 1.0714 1.0714 0.9327 0.9327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.99155173 -Hartree energ DENC = -2835.20939468 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40972378 PAW double counting = 5720.69457371 -5659.24234715 entropy T*S EENTRO = 0.01504212 eigenvalues EBANDS = -563.71231399 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41801329 eV energy without entropy = -90.43305541 energy(sigma->0) = -90.42302733 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1375648E-02 (-0.8333169E-04) number of electron 50.0000018 magnetization augmentation part 2.0424152 magnetization Broyden mixing: rms(total) = 0.37503E-02 rms(broyden)= 0.37459E-02 rms(prec ) = 0.51682E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8786 5.9213 3.0589 2.6299 1.7860 1.0197 1.0197 1.1456 1.1456 1.1197 0.9598 0.8586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.99155173 -Hartree energ DENC = -2835.14039502 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39547932 PAW double counting = 5714.98445212 -5653.52775870 entropy T*S EENTRO = 0.01502447 eigenvalues EBANDS = -563.77289404 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41938894 eV energy without entropy = -90.43441340 energy(sigma->0) = -90.42439709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 829 total energy-change (2. order) :-0.8010973E-03 (-0.1813775E-04) number of electron 50.0000018 magnetization augmentation part 2.0423131 magnetization Broyden mixing: rms(total) = 0.22630E-02 rms(broyden)= 0.22626E-02 rms(prec ) = 0.28495E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8345 6.3868 3.0527 2.4998 2.0359 0.9989 0.9989 1.1351 1.1351 0.9696 0.9696 0.9813 0.8501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.99155173 -Hartree energ DENC = -2835.21642791 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39551037 PAW double counting = 5717.21034173 -5655.75414706 entropy T*S EENTRO = 0.01504122 eigenvalues EBANDS = -563.69721131 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42019003 eV energy without entropy = -90.43523125 energy(sigma->0) = -90.42520377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1398633E-03 (-0.4349246E-05) number of electron 50.0000018 magnetization augmentation part 2.0422698 magnetization Broyden mixing: rms(total) = 0.14571E-02 rms(broyden)= 0.14568E-02 rms(prec ) = 0.19055E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9059 6.6306 3.2778 2.4828 2.4828 1.6242 1.0268 1.0268 1.1648 1.1648 1.0714 1.0714 0.8763 0.8763 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.99155173 -Hartree energ DENC = -2835.17131607 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39267189 PAW double counting = 5716.64565637 -5655.18907227 entropy T*S EENTRO = 0.01503721 eigenvalues EBANDS = -563.74000996 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42032990 eV energy without entropy = -90.43536710 energy(sigma->0) = -90.42534230 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2528855E-03 (-0.6447564E-05) number of electron 50.0000018 magnetization augmentation part 2.0417655 magnetization Broyden mixing: rms(total) = 0.60306E-03 rms(broyden)= 0.60196E-03 rms(prec ) = 0.80589E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9194 7.2589 4.0068 2.6432 2.3126 1.6407 0.9963 0.9963 1.1084 1.1084 1.0784 1.0784 0.9495 0.8675 0.8261 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.99155173 -Hartree energ DENC = -2835.18869759 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39407707 PAW double counting = 5719.01464105 -5657.55859259 entropy T*S EENTRO = 0.01503124 eigenvalues EBANDS = -563.72374490 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42058278 eV energy without entropy = -90.43561402 energy(sigma->0) = -90.42559320 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2365858E-04 (-0.5959205E-06) number of electron 50.0000018 magnetization augmentation part 2.0417376 magnetization Broyden mixing: rms(total) = 0.60112E-03 rms(broyden)= 0.60097E-03 rms(prec ) = 0.75005E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8968 7.3864 4.0314 2.6480 2.2180 1.8793 1.0499 1.0499 1.0980 1.0980 1.1525 1.1525 0.9512 0.9512 0.9522 0.8342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.99155173 -Hartree energ DENC = -2835.18572466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39391404 PAW double counting = 5718.98419748 -5657.52821033 entropy T*S EENTRO = 0.01503368 eigenvalues EBANDS = -563.72651957 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42060644 eV energy without entropy = -90.43564012 energy(sigma->0) = -90.42561767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.3458911E-04 (-0.7397036E-06) number of electron 50.0000018 magnetization augmentation part 2.0417656 magnetization Broyden mixing: rms(total) = 0.52576E-03 rms(broyden)= 0.52558E-03 rms(prec ) = 0.66117E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9553 7.6667 4.5876 2.7890 2.6252 2.0949 1.0297 1.0297 1.1458 1.1458 1.3150 1.1532 1.1532 0.9190 0.9190 0.8885 0.8223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.99155173 -Hartree energ DENC = -2835.18761801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39433613 PAW double counting = 5718.41315959 -5656.95734046 entropy T*S EENTRO = 0.01503683 eigenvalues EBANDS = -563.72491804 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42064103 eV energy without entropy = -90.43567786 energy(sigma->0) = -90.42565331 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.2235952E-04 (-0.3729489E-06) number of electron 50.0000018 magnetization augmentation part 2.0417775 magnetization Broyden mixing: rms(total) = 0.38119E-03 rms(broyden)= 0.38115E-03 rms(prec ) = 0.48139E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9076 7.7579 4.5938 2.7456 2.7456 2.1402 1.6795 1.0111 1.0111 1.0908 1.0908 1.0959 1.0959 0.9338 0.9338 0.8918 0.8502 0.7610 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.99155173 -Hartree energ DENC = -2835.17650509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39382886 PAW double counting = 5717.80058011 -5656.34474030 entropy T*S EENTRO = 0.01503619 eigenvalues EBANDS = -563.73556609 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42066339 eV energy without entropy = -90.43569958 energy(sigma->0) = -90.42567546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2784410E-05 (-0.3638837E-06) number of electron 50.0000018 magnetization augmentation part 2.0417775 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 865.99155173 -Hartree energ DENC = -2835.16833023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39330959 PAW double counting = 5717.55418469 -5656.09820320 entropy T*S EENTRO = 0.01503367 eigenvalues EBANDS = -563.74336363 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42066617 eV energy without entropy = -90.43569984 energy(sigma->0) = -90.42567740 -------------------------------------------------------------------------------------------------------- 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 -79.6502 2 -79.7246 3 -79.6892 4 -79.6336 5 -93.1141 6 -93.1025 7 -93.0011 8 -92.8509 9 -39.6454 10 -39.6320 11 -39.6370 12 -39.6284 13 -39.6526 14 -39.6393 15 -39.7297 16 -39.7821 17 -39.8835 18 -44.0009 E-fermi : -5.7867 XC(G=0): -2.6529 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2248 2.00000 2 -24.0226 2.00000 3 -23.6874 2.00000 4 -23.3421 2.00000 5 -14.0799 2.00000 6 -13.4498 2.00000 7 -12.6036 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0.187E+02 0.135E+02 0.279E+02 -.213E-02 0.126E-02 0.842E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67273 2.43614 4.73521 -0.007822 0.036996 0.029080 5.52935 4.75723 3.64528 0.010967 0.014674 -0.017109 3.30846 3.79723 6.60860 -0.008513 0.036564 0.034121 2.68068 6.44285 6.21908 -0.235801 -0.227153 0.111725 3.28092 2.49777 5.60777 0.009868 -0.041724 -0.030535 5.98490 3.32499 4.30001 -0.009161 -0.029788 -0.007811 2.62373 5.14914 7.25138 0.009242 0.043039 -0.058942 5.32007 6.38739 3.71455 -0.034614 -0.001519 -0.011801 3.20481 1.25965 6.42948 0.007953 0.009931 -0.005137 2.13253 2.59355 4.66334 -0.005897 0.016204 0.015932 6.70479 2.54765 3.26121 0.009020 -0.000496 -0.009665 6.83571 3.57403 5.49986 -0.016437 0.025348 -0.010641 1.17894 4.90783 7.47891 -0.050977 -0.011030 0.015540 3.37277 5.44378 8.50452 -0.001735 -0.008526 -0.000817 3.90224 6.72642 3.40178 0.034833 -0.023868 -0.020707 6.22549 7.04510 2.73155 0.028493 0.005060 0.012135 5.63873 6.89032 5.09212 -0.000700 0.003916 -0.007789 3.50401 6.94408 6.16592 0.261281 0.152371 -0.037579 ----------------------------------------------------------------------------------- total drift: 0.007356 0.013143 0.000115 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4206661748 eV energy without entropy= -90.4356998441 energy(sigma->0) = -90.42567740 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.237 2.972 0.005 4.214 2 1.232 2.979 0.005 4.215 3 1.235 2.978 0.004 4.217 4 1.246 2.946 0.011 4.203 5 0.671 0.957 0.307 1.935 6 0.671 0.957 0.308 1.936 7 0.674 0.961 0.299 1.934 8 0.686 0.977 0.205 1.869 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.155 0.006 0.000 0.162 -------------------------------------------------- tot 9.17 15.74 1.14 26.05 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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): 160.612 User time (sec): 159.740 System time (sec): 0.872 Elapsed time (sec): 160.763 Maximum memory used (kb): 893284. Average memory used (kb): N/A Minor page faults: 151039 Major page faults: 0 Voluntary context switches: 3533