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 05:07:12 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 0.238 0.495- 6 1.63 5 1.64 2 0.599 0.464 0.420- 6 1.64 8 1.65 3 0.305 0.348 0.681- 5 1.65 7 1.65 4 0.353 0.544 0.506- 7 1.65 8 1.65 5 0.333 0.221 0.579- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.616 0.303 0.451- 11 1.49 12 1.49 1 1.63 2 1.64 7 0.291 0.510 0.654- 13 1.49 14 1.49 4 1.65 3 1.65 8 0.496 0.591 0.437- 16 1.48 17 1.48 2 1.65 4 1.65 9 0.345 0.100 0.664- 5 1.48 10 0.222 0.212 0.480- 5 1.49 11 0.664 0.236 0.328- 6 1.49 12 0.712 0.285 0.563- 6 1.49 13 0.148 0.549 0.656- 7 1.49 14 0.369 0.583 0.759- 7 1.49 15 0.346 0.905 0.497- 18 0.75 16 0.464 0.644 0.303- 8 1.48 17 0.559 0.692 0.526- 8 1.48 18 0.317 0.846 0.534- 15 0.75 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) 0.472109580 0.238399260 0.494720340 0.598709040 0.463605720 0.419991460 0.304916740 0.348109440 0.680933930 0.353262280 0.544110710 0.505583220 0.332592080 0.221067580 0.579297880 0.615534740 0.303156950 0.451054810 0.291105100 0.510407040 0.654266380 0.495913110 0.590947970 0.436884720 0.345314060 0.100091040 0.663552610 0.221814030 0.212114850 0.480341280 0.664013550 0.235872150 0.327598840 0.712312690 0.285227270 0.562635260 0.147548780 0.549024390 0.655715570 0.368539920 0.583227040 0.758741210 0.346092620 0.904896250 0.497219060 0.463890010 0.644422210 0.302742220 0.559224070 0.691564360 0.525701880 0.317193570 0.846273590 0.534077150 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) 0.47210958 0.23839926 0.49472034 0.59870904 0.46360572 0.41999146 0.30491674 0.34810944 0.68093393 0.35326228 0.54411071 0.50558322 0.33259208 0.22106758 0.57929788 0.61553474 0.30315695 0.45105481 0.29110510 0.51040704 0.65426638 0.49591311 0.59094797 0.43688472 0.34531406 0.10009104 0.66355261 0.22181403 0.21211485 0.48034128 0.66401355 0.23587215 0.32759884 0.71231269 0.28522727 0.56263526 0.14754878 0.54902439 0.65571557 0.36853992 0.58322704 0.75874121 0.34609262 0.90489625 0.49721906 0.46389001 0.64442221 0.30274222 0.55922407 0.69156436 0.52570188 0.31719357 0.84627359 0.53407715 position of ions in cartesian coordinates (Angst): 4.72109580 2.38399260 4.94720340 5.98709040 4.63605720 4.19991460 3.04916740 3.48109440 6.80933930 3.53262280 5.44110710 5.05583220 3.32592080 2.21067580 5.79297880 6.15534740 3.03156950 4.51054810 2.91105100 5.10407040 6.54266380 4.95913110 5.90947970 4.36884720 3.45314060 1.00091040 6.63552610 2.21814030 2.12114850 4.80341280 6.64013550 2.35872150 3.27598840 7.12312690 2.85227270 5.62635260 1.47548780 5.49024390 6.55715570 3.68539920 5.83227040 7.58741210 3.46092620 9.04896250 4.97219060 4.63890010 6.44422210 3.02742220 5.59224070 6.91564360 5.25701880 3.17193570 8.46273590 5.34077150 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 1338 Maximum index for augmentation-charges 4065 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3716296E+03 (-0.1432479E+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 = 1110.54151315 -Hartree energ DENC = -2901.48748509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19549728 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00003762 eigenvalues EBANDS = -270.34481205 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.62956889 eV energy without entropy = 371.62953128 energy(sigma->0) = 371.62955636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3682896E+03 (-0.3556960E+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 = 1110.54151315 -Hartree energ DENC = -2901.48748509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19549728 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00790827 eigenvalues EBANDS = -638.64231510 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.33993649 eV energy without entropy = 3.33202823 energy(sigma->0) = 3.33730041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9982044E+02 (-0.9949948E+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 = 1110.54151315 -Hartree energ DENC = -2901.48748509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19549728 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01565693 eigenvalues EBANDS = -738.47050675 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.48050648 eV energy without entropy = -96.49616342 energy(sigma->0) = -96.48572546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4605185E+01 (-0.4593207E+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 = 1110.54151315 -Hartree energ DENC = -2901.48748509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19549728 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01985348 eigenvalues EBANDS = -743.07988782 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.08569101 eV energy without entropy = -101.10554449 energy(sigma->0) = -101.09230883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9436970E-01 (-0.9430664E-01) number of electron 49.9999937 magnetization augmentation part 2.6909768 magnetization Broyden mixing: rms(total) = 0.22672E+01 rms(broyden)= 0.22663E+01 rms(prec ) = 0.27682E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.54151315 -Hartree energ DENC = -2901.48748509 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.19549728 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01955539 eigenvalues EBANDS = -743.17395943 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.18006071 eV energy without entropy = -101.19961610 energy(sigma->0) = -101.18657917 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.8604250E+01 (-0.3052457E+01) number of electron 49.9999944 magnetization augmentation part 2.1253466 magnetization Broyden mixing: rms(total) = 0.11894E+01 rms(broyden)= 0.11891E+01 rms(prec ) = 0.13215E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1941 1.1941 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.54151315 -Hartree energ DENC = -3002.82987051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.99867369 PAW double counting = 3156.20064761 -3094.57919038 entropy T*S EENTRO = 0.02184047 eigenvalues EBANDS = -638.56457633 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.57581112 eV energy without entropy = -92.59765159 energy(sigma->0) = -92.58309128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8565374E+00 (-0.1733249E+00) number of electron 49.9999945 magnetization augmentation part 2.0386279 magnetization Broyden mixing: rms(total) = 0.47905E+00 rms(broyden)= 0.47899E+00 rms(prec ) = 0.58249E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2777 1.1140 1.4413 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.54151315 -Hartree energ DENC = -3029.47236920 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.17841471 PAW double counting = 4878.26911148 -4816.77399403 entropy T*S EENTRO = 0.01922765 eigenvalues EBANDS = -613.11632867 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71927372 eV energy without entropy = -91.73850137 energy(sigma->0) = -91.72568294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3713181E+00 (-0.5283202E-01) number of electron 49.9999946 magnetization augmentation part 2.0579801 magnetization Broyden mixing: rms(total) = 0.16349E+00 rms(broyden)= 0.16348E+00 rms(prec ) = 0.22224E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4750 2.1992 1.1129 1.1129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.54151315 -Hartree energ DENC = -3044.99728019 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.46269727 PAW double counting = 5644.46398556 -5582.97933610 entropy T*S EENTRO = 0.01641628 eigenvalues EBANDS = -598.49110274 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34795557 eV energy without entropy = -91.36437186 energy(sigma->0) = -91.35342767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8137446E-01 (-0.1313290E-01) number of electron 49.9999946 magnetization augmentation part 2.0604035 magnetization Broyden mixing: rms(total) = 0.41987E-01 rms(broyden)= 0.41966E-01 rms(prec ) = 0.84687E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5706 2.4265 1.0998 1.0998 1.6562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.54151315 -Hartree energ DENC = -3060.74813750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46065484 PAW double counting = 5947.17065685 -5885.73991530 entropy T*S EENTRO = 0.01568705 eigenvalues EBANDS = -583.60219140 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26658112 eV energy without entropy = -91.28226817 energy(sigma->0) = -91.27181014 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) : 0.8434462E-02 (-0.4175805E-02) number of electron 49.9999946 magnetization augmentation part 2.0501020 magnetization Broyden mixing: rms(total) = 0.29378E-01 rms(broyden)= 0.29367E-01 rms(prec ) = 0.52650E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6589 2.4988 2.4988 0.9585 1.1693 1.1693 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.54151315 -Hartree energ DENC = -3070.36920302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.83573244 PAW double counting = 5962.16523285 -5900.74841246 entropy T*S EENTRO = 0.01609650 eigenvalues EBANDS = -574.33425731 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.25814666 eV energy without entropy = -91.27424315 energy(sigma->0) = -91.26351216 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4286921E-02 (-0.1198096E-02) number of electron 49.9999946 magnetization augmentation part 2.0568568 magnetization Broyden mixing: rms(total) = 0.14160E-01 rms(broyden)= 0.14152E-01 rms(prec ) = 0.29559E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6228 2.7401 1.9821 1.7006 0.9642 1.1750 1.1750 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.54151315 -Hartree energ DENC = -3071.95721282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.75751825 PAW double counting = 5882.86027885 -5821.39781815 entropy T*S EENTRO = 0.01629595 eigenvalues EBANDS = -572.71816000 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26243358 eV energy without entropy = -91.27872953 energy(sigma->0) = -91.26786556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2754068E-02 (-0.2410110E-03) number of electron 49.9999946 magnetization augmentation part 2.0562504 magnetization Broyden mixing: rms(total) = 0.91647E-02 rms(broyden)= 0.91640E-02 rms(prec ) = 0.18721E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7967 3.6632 2.5466 2.0701 1.1574 1.1574 0.9591 1.0233 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.54151315 -Hartree energ DENC = -3074.74359743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.85764488 PAW double counting = 5904.10627163 -5842.64434125 entropy T*S EENTRO = 0.01613644 eigenvalues EBANDS = -570.03396626 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26518765 eV energy without entropy = -91.28132408 energy(sigma->0) = -91.27056646 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3981441E-02 (-0.1673447E-03) number of electron 49.9999946 magnetization augmentation part 2.0551107 magnetization Broyden mixing: rms(total) = 0.52275E-02 rms(broyden)= 0.52251E-02 rms(prec ) = 0.95793E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7243 3.7383 2.4474 2.1649 0.9357 1.1219 1.1219 1.1321 1.1321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.54151315 -Hartree energ DENC = -3076.57520418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87106359 PAW double counting = 5898.26632233 -5836.79989793 entropy T*S EENTRO = 0.01610459 eigenvalues EBANDS = -568.22422184 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.26916909 eV energy without entropy = -91.28527368 energy(sigma->0) = -91.27453728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 800 total energy-change (2. order) :-0.2521914E-02 (-0.5362686E-04) number of electron 49.9999946 magnetization augmentation part 2.0558628 magnetization Broyden mixing: rms(total) = 0.35899E-02 rms(broyden)= 0.35883E-02 rms(prec ) = 0.65203E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8533 5.0269 2.4741 2.4741 0.9096 1.0272 1.2390 1.2390 1.1448 1.1448 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.54151315 -Hartree energ DENC = -3076.86276630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86858110 PAW double counting = 5900.25420106 -5838.78806062 entropy T*S EENTRO = 0.01634863 eigenvalues EBANDS = -567.93665923 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27169100 eV energy without entropy = -91.28803963 energy(sigma->0) = -91.27714054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.2086383E-02 (-0.4133096E-04) number of electron 49.9999946 magnetization augmentation part 2.0546672 magnetization Broyden mixing: rms(total) = 0.31994E-02 rms(broyden)= 0.31977E-02 rms(prec ) = 0.47809E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8749 5.8001 2.7317 2.1957 1.9239 1.1282 1.1282 0.9377 0.9377 0.9830 0.9830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.54151315 -Hartree energ DENC = -3077.34488770 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.88060919 PAW double counting = 5907.11674997 -5845.65501228 entropy T*S EENTRO = 0.01637685 eigenvalues EBANDS = -567.46427776 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27377738 eV energy without entropy = -91.29015423 energy(sigma->0) = -91.27923633 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.9738557E-03 (-0.1189471E-04) number of electron 49.9999946 magnetization augmentation part 2.0548522 magnetization Broyden mixing: rms(total) = 0.13691E-02 rms(broyden)= 0.13685E-02 rms(prec ) = 0.24442E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0163 6.8687 3.1870 2.5415 1.9634 1.2320 0.9520 0.9893 1.1705 1.1705 1.0522 1.0522 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.54151315 -Hartree energ DENC = -3077.27854046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.87074944 PAW double counting = 5903.60349688 -5842.14046274 entropy T*S EENTRO = 0.01630380 eigenvalues EBANDS = -567.52296250 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27475124 eV energy without entropy = -91.29105503 energy(sigma->0) = -91.28018584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 738 total energy-change (2. order) :-0.8745575E-03 (-0.1441910E-04) number of electron 49.9999946 magnetization augmentation part 2.0551881 magnetization Broyden mixing: rms(total) = 0.15410E-02 rms(broyden)= 0.15402E-02 rms(prec ) = 0.20426E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0049 7.0453 3.4429 2.5782 2.1229 1.6202 1.0569 1.0569 1.1529 1.1529 0.9531 0.9531 0.9240 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.54151315 -Hartree energ DENC = -3077.23727118 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86741626 PAW double counting = 5903.01446594 -5841.55034130 entropy T*S EENTRO = 0.01624734 eigenvalues EBANDS = -567.56280720 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27562580 eV energy without entropy = -91.29187314 energy(sigma->0) = -91.28104158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.2169027E-03 (-0.3506695E-05) number of electron 49.9999946 magnetization augmentation part 2.0550637 magnetization Broyden mixing: rms(total) = 0.66037E-03 rms(broyden)= 0.65991E-03 rms(prec ) = 0.85811E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9263 7.0866 3.4819 2.4157 2.4157 1.5288 1.0882 1.0882 1.1118 1.1118 1.0376 1.0376 0.9176 0.7207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.54151315 -Hartree energ DENC = -3077.22429991 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86648318 PAW double counting = 5902.10191783 -5840.63769149 entropy T*S EENTRO = 0.01631783 eigenvalues EBANDS = -567.57523448 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27584270 eV energy without entropy = -91.29216053 energy(sigma->0) = -91.28128198 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 552 total energy-change (2. order) :-0.6063467E-04 (-0.1932479E-05) number of electron 49.9999946 magnetization augmentation part 2.0551335 magnetization Broyden mixing: rms(total) = 0.69753E-03 rms(broyden)= 0.69716E-03 rms(prec ) = 0.91061E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9613 7.4478 3.9967 2.4636 2.4636 1.7395 1.0611 1.0611 1.1560 1.1560 1.0497 1.0497 0.9127 0.9501 0.9501 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.54151315 -Hartree energ DENC = -3077.20375031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86527818 PAW double counting = 5901.59749058 -5840.13298606 entropy T*S EENTRO = 0.01632646 eigenvalues EBANDS = -567.59492654 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27590333 eV energy without entropy = -91.29222980 energy(sigma->0) = -91.28134549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 436 total energy-change (2. order) :-0.5841251E-04 (-0.6211383E-06) number of electron 49.9999946 magnetization augmentation part 2.0550440 magnetization Broyden mixing: rms(total) = 0.30994E-03 rms(broyden)= 0.30977E-03 rms(prec ) = 0.42618E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9740 7.6475 4.5098 2.6506 2.5515 1.9486 1.0979 1.0979 1.1648 1.1648 1.0918 1.0918 0.9358 0.8829 0.8872 0.8872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.54151315 -Hartree energ DENC = -3077.21151163 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86622931 PAW double counting = 5902.18827069 -5840.72394943 entropy T*S EENTRO = 0.01630164 eigenvalues EBANDS = -567.58796667 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27596175 eV energy without entropy = -91.29226338 energy(sigma->0) = -91.28139563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2605398E-04 (-0.6869138E-06) number of electron 49.9999946 magnetization augmentation part 2.0550101 magnetization Broyden mixing: rms(total) = 0.23768E-03 rms(broyden)= 0.23732E-03 rms(prec ) = 0.31180E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9398 7.7247 4.7006 2.7757 2.5479 1.9505 0.9915 0.9915 1.0866 1.0866 1.1517 1.1517 1.2682 0.9750 0.9750 0.9266 0.7327 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.54151315 -Hartree energ DENC = -3077.21424554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86657075 PAW double counting = 5902.26277211 -5840.79841745 entropy T*S EENTRO = 0.01628721 eigenvalues EBANDS = -567.58561922 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27598780 eV energy without entropy = -91.29227502 energy(sigma->0) = -91.28141687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 437 total energy-change (2. order) :-0.1025747E-04 (-0.1240247E-06) number of electron 49.9999946 magnetization augmentation part 2.0550009 magnetization Broyden mixing: rms(total) = 0.10759E-03 rms(broyden)= 0.10757E-03 rms(prec ) = 0.14563E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9921 7.9720 4.9561 2.9931 2.6090 2.1604 1.8373 1.1025 1.1025 1.1712 1.1712 1.1021 1.1021 0.9543 0.9543 0.9281 0.9281 0.8214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.54151315 -Hartree energ DENC = -3077.21484628 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86663514 PAW double counting = 5902.29250660 -5840.82826292 entropy T*S EENTRO = 0.01630087 eigenvalues EBANDS = -567.58499581 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27599806 eV energy without entropy = -91.29229892 energy(sigma->0) = -91.28143168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 414 total energy-change (2. order) :-0.6863456E-05 (-0.2910724E-06) number of electron 49.9999946 magnetization augmentation part 2.0550009 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1110.54151315 -Hartree energ DENC = -3077.21696412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.86673094 PAW double counting = 5902.35757507 -5840.89343873 entropy T*S EENTRO = 0.01631178 eigenvalues EBANDS = -567.58288421 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.27600492 eV energy without entropy = -91.29231670 energy(sigma->0) = -91.28144218 -------------------------------------------------------------------------------------------------------- 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 -79.7323 2 -79.7137 3 -79.6719 4 -79.7738 5 -93.1211 6 -93.1401 7 -93.1795 8 -93.1641 9 -39.6800 10 -39.6491 11 -39.6733 12 -39.6301 13 -39.7547 14 -39.7571 15 -40.5818 16 -39.7574 17 -39.7142 18 -40.5813 E-fermi : -5.7316 XC(G=0): -2.5770 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3724 2.00000 2 -23.8337 2.00000 3 -23.7832 2.00000 4 -23.2637 2.00000 5 -14.2248 2.00000 6 -13.1317 2.00000 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0.218E+01 0.103E+02 0.689E+01 0.637E-03 -.492E-03 0.264E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72110 2.38399 4.94720 -0.104002 -0.139176 0.002769 5.98709 4.63606 4.19991 -0.075370 0.092212 0.016114 3.04917 3.48109 6.80934 0.048537 0.092570 -0.042731 3.53262 5.44111 5.05583 0.020515 0.139726 -0.051528 3.32592 2.21068 5.79298 0.057301 -0.031618 0.004577 6.15535 3.03157 4.51055 0.109522 -0.012572 -0.006392 2.91105 5.10407 6.54266 -0.045401 -0.043506 0.102371 4.95913 5.90948 4.36885 -0.016437 -0.079439 0.020296 3.45314 1.00091 6.63553 -0.054533 -0.040826 0.062055 2.21814 2.12115 4.80341 -0.017763 -0.054445 0.003605 6.64014 2.35872 3.27599 -0.058692 0.010706 0.000408 7.12313 2.85227 5.62635 0.035692 0.033767 0.024620 1.47549 5.49024 6.55716 0.014048 -0.005529 -0.032757 3.68540 5.83227 7.58741 -0.009561 -0.040222 0.014303 3.46093 9.04896 4.97219 0.004481 -0.015329 -0.020691 4.63890 6.44422 3.02742 0.011449 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2.967 0.005 4.211 5 0.673 0.957 0.306 1.936 6 0.671 0.958 0.312 1.941 7 0.676 0.959 0.301 1.936 8 0.675 0.957 0.303 1.935 9 0.153 0.001 0.000 0.154 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.154 17 0.153 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.18 15.73 1.24 26.14 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 162.838 User time (sec): 161.958 System time (sec): 0.880 Elapsed time (sec): 163.039 Maximum memory used (kb): 890576. Average memory used (kb): N/A Minor page faults: 147509 Major page faults: 0 Voluntary context switches: 3920