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 03:09:16 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 0.231 0.484- 6 1.64 5 1.65 2 0.575 0.478 0.434- 6 1.61 8 1.63 3 0.311 0.352 0.668- 5 1.64 7 1.65 4 0.334 0.569 0.511- 7 1.67 8 1.71 5 0.331 0.223 0.569- 9 1.49 10 1.49 3 1.64 1 1.65 6 0.606 0.320 0.451- 12 1.47 11 1.47 2 1.61 1 1.64 7 0.285 0.514 0.661- 14 1.50 13 1.50 3 1.65 4 1.67 8 0.486 0.613 0.446- 16 1.47 17 1.51 2 1.63 4 1.71 9 0.332 0.106 0.661- 5 1.49 10 0.220 0.217 0.471- 5 1.49 11 0.659 0.272 0.322- 6 1.47 12 0.704 0.310 0.560- 6 1.47 13 0.139 0.537 0.692- 7 1.50 14 0.370 0.588 0.759- 7 1.50 15 0.394 0.810 0.499- 18 0.76 16 0.474 0.667 0.310- 8 1.47 17 0.586 0.698 0.522- 8 1.51 18 0.332 0.768 0.511- 15 0.76 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) 0.472032750 0.231271520 0.484454600 0.574749240 0.477530690 0.434076090 0.310859030 0.351546200 0.667851490 0.333756000 0.569076750 0.511130940 0.331253270 0.222558920 0.569216850 0.605849820 0.320184210 0.450577370 0.284817880 0.513845580 0.661162300 0.485701160 0.613038280 0.446363340 0.332193900 0.105502220 0.660820320 0.219609990 0.217454440 0.470903080 0.659253190 0.272115050 0.322192110 0.703580620 0.310215600 0.559910370 0.139394930 0.537336140 0.691848700 0.370391240 0.587878810 0.759230010 0.394361930 0.810212400 0.498949970 0.474392980 0.666704270 0.309541880 0.585869910 0.697743500 0.521939170 0.332018170 0.768303280 0.510889410 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) 0.47203275 0.23127152 0.48445460 0.57474924 0.47753069 0.43407609 0.31085903 0.35154620 0.66785149 0.33375600 0.56907675 0.51113094 0.33125327 0.22255892 0.56921685 0.60584982 0.32018421 0.45057737 0.28481788 0.51384558 0.66116230 0.48570116 0.61303828 0.44636334 0.33219390 0.10550222 0.66082032 0.21960999 0.21745444 0.47090308 0.65925319 0.27211505 0.32219211 0.70358062 0.31021560 0.55991037 0.13939493 0.53733614 0.69184870 0.37039124 0.58787881 0.75923001 0.39436193 0.81021240 0.49894997 0.47439298 0.66670427 0.30954188 0.58586991 0.69774350 0.52193917 0.33201817 0.76830328 0.51088941 position of ions in cartesian coordinates (Angst): 4.72032750 2.31271520 4.84454600 5.74749240 4.77530690 4.34076090 3.10859030 3.51546200 6.67851490 3.33756000 5.69076750 5.11130940 3.31253270 2.22558920 5.69216850 6.05849820 3.20184210 4.50577370 2.84817880 5.13845580 6.61162300 4.85701160 6.13038280 4.46363340 3.32193900 1.05502220 6.60820320 2.19609990 2.17454440 4.70903080 6.59253190 2.72115050 3.22192110 7.03580620 3.10215600 5.59910370 1.39394930 5.37336140 6.91848700 3.70391240 5.87878810 7.59230010 3.94361930 8.10212400 4.98949970 4.74392980 6.66704270 3.09541880 5.85869910 6.97743500 5.21939170 3.32018170 7.68303280 5.10889410 -------------------------------------------------------------------------------------------------------- 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 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. 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 1350 Maximum index for augmentation-charges 4058 (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 : 640 total energy-change (2. order) : 0.3719202E+03 (-0.1434881E+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 = 1141.78656710 -Hartree energ DENC = -2932.03699276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.53068777 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01784625 eigenvalues EBANDS = -271.06702109 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.92021276 eV energy without entropy = 371.93805901 energy(sigma->0) = 371.92616151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 874 total energy-change (2. order) :-0.3681842E+03 (-0.3560874E+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 = 1141.78656710 -Hartree energ DENC = -2932.03699276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.53068777 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00270608 eigenvalues EBANDS = -639.27178365 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.73600253 eV energy without entropy = 3.73329645 energy(sigma->0) = 3.73510050 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.9968046E+02 (-0.9935394E+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 = 1141.78656710 -Hartree energ DENC = -2932.03699276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.53068777 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01975392 eigenvalues EBANDS = -738.96929393 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.94445991 eV energy without entropy = -95.96421383 energy(sigma->0) = -95.95104455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4445489E+01 (-0.4433133E+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 = 1141.78656710 -Hartree energ DENC = -2932.03699276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.53068777 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02748492 eigenvalues EBANDS = -743.42251366 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.38994863 eV energy without entropy = -100.41743356 energy(sigma->0) = -100.39911028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8794910E-01 (-0.8790700E-01) number of electron 50.0000074 magnetization augmentation part 2.6913780 magnetization Broyden mixing: rms(total) = 0.22619E+01 rms(broyden)= 0.22610E+01 rms(prec ) = 0.27619E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.78656710 -Hartree energ DENC = -2932.03699276 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.53068777 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02718321 eigenvalues EBANDS = -743.51016105 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.47789774 eV energy without entropy = -100.50508095 energy(sigma->0) = -100.48695881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8552625E+01 (-0.3048797E+01) number of electron 50.0000067 magnetization augmentation part 2.1253879 magnetization Broyden mixing: rms(total) = 0.11857E+01 rms(broyden)= 0.11853E+01 rms(prec ) = 0.13167E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1923 1.1923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.78656710 -Hartree energ DENC = -3033.46711046 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.25019622 PAW double counting = 3148.78808229 -3087.16039621 entropy T*S EENTRO = 0.01891787 eigenvalues EBANDS = -638.77668125 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.92527324 eV energy without entropy = -91.94419111 energy(sigma->0) = -91.93157919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8368388E+00 (-0.1709162E+00) number of electron 50.0000067 magnetization augmentation part 2.0366565 magnetization Broyden mixing: rms(total) = 0.48163E+00 rms(broyden)= 0.48156E+00 rms(prec ) = 0.58666E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2736 1.1170 1.4303 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.78656710 -Hartree energ DENC = -3060.20425186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.37354517 PAW double counting = 4857.17308139 -4795.66752589 entropy T*S EENTRO = 0.01473967 eigenvalues EBANDS = -613.19974118 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.08843440 eV energy without entropy = -91.10317408 energy(sigma->0) = -91.09334763 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3793448E+00 (-0.5538697E-01) number of electron 50.0000066 magnetization augmentation part 2.0582881 magnetization Broyden mixing: rms(total) = 0.16662E+00 rms(broyden)= 0.16661E+00 rms(prec ) = 0.22725E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4684 2.1815 1.1118 1.1118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.78656710 -Hartree energ DENC = -3075.86748368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.62739173 PAW double counting = 5608.67477645 -5547.17142626 entropy T*S EENTRO = 0.01272786 eigenvalues EBANDS = -598.40679400 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.70908960 eV energy without entropy = -90.72181746 energy(sigma->0) = -90.71333222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8798134E-01 (-0.1307595E-01) number of electron 50.0000065 magnetization augmentation part 2.0593749 magnetization Broyden mixing: rms(total) = 0.42737E-01 rms(broyden)= 0.42713E-01 rms(prec ) = 0.86953E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5206 2.3745 1.0919 1.0919 1.5241 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.78656710 -Hartree energ DENC = -3092.11904898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63237727 PAW double counting = 5904.10841017 -5842.66089397 entropy T*S EENTRO = 0.01221153 eigenvalues EBANDS = -583.01588259 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62110827 eV energy without entropy = -90.63331980 energy(sigma->0) = -90.62517878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.9832858E-02 (-0.3385078E-02) number of electron 50.0000065 magnetization augmentation part 2.0512672 magnetization Broyden mixing: rms(total) = 0.27999E-01 rms(broyden)= 0.27989E-01 rms(prec ) = 0.54220E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6383 2.4841 2.4841 0.9418 1.1406 1.1406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.78656710 -Hartree energ DENC = -3100.81359338 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.97479768 PAW double counting = 5921.40670687 -5859.96929564 entropy T*S EENTRO = 0.01209852 eigenvalues EBANDS = -574.64370775 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61127541 eV energy without entropy = -90.62337392 energy(sigma->0) = -90.61530825 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3701444E-02 (-0.8464719E-03) number of electron 50.0000065 magnetization augmentation part 2.0558778 magnetization Broyden mixing: rms(total) = 0.13819E-01 rms(broyden)= 0.13813E-01 rms(prec ) = 0.30143E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5739 2.6312 2.1361 0.9773 1.3620 1.1683 1.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.78656710 -Hartree energ DENC = -3103.81891333 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.96085179 PAW double counting = 5845.77725208 -5784.30139836 entropy T*S EENTRO = 0.01205393 eigenvalues EBANDS = -571.66654126 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61497685 eV energy without entropy = -90.62703078 energy(sigma->0) = -90.61899483 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.2650060E-02 (-0.1804357E-03) number of electron 50.0000065 magnetization augmentation part 2.0548218 magnetization Broyden mixing: rms(total) = 0.83233E-02 rms(broyden)= 0.83223E-02 rms(prec ) = 0.19965E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7190 3.3852 2.4950 1.9595 1.1172 1.1172 0.9795 0.9795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.78656710 -Hartree energ DENC = -3106.09831522 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.03857935 PAW double counting = 5862.93772320 -5801.46099542 entropy T*S EENTRO = 0.01200783 eigenvalues EBANDS = -569.46834496 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.61762691 eV energy without entropy = -90.62963474 energy(sigma->0) = -90.62162952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.4020333E-02 (-0.1716295E-03) number of electron 50.0000065 magnetization augmentation part 2.0558688 magnetization Broyden mixing: rms(total) = 0.73744E-02 rms(broyden)= 0.73724E-02 rms(prec ) = 0.12377E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7072 3.5044 2.4450 2.2012 0.9305 1.1093 1.1093 1.1789 1.1789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.78656710 -Hartree energ DENC = -3107.90668493 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.04501555 PAW double counting = 5852.27379259 -5790.78671456 entropy T*S EENTRO = 0.01198364 eigenvalues EBANDS = -567.68075784 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62164725 eV energy without entropy = -90.63363089 energy(sigma->0) = -90.62564179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.3136359E-02 (-0.1257598E-03) number of electron 50.0000065 magnetization augmentation part 2.0538327 magnetization Broyden mixing: rms(total) = 0.39556E-02 rms(broyden)= 0.39505E-02 rms(prec ) = 0.71959E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8116 4.9518 2.6480 2.2713 1.1158 1.1158 1.1432 1.1432 1.0704 0.8452 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.78656710 -Hartree energ DENC = -3108.82279443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06756419 PAW double counting = 5861.51240841 -5800.03110570 entropy T*S EENTRO = 0.01201194 eigenvalues EBANDS = -566.78458632 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62478360 eV energy without entropy = -90.63679555 energy(sigma->0) = -90.62878759 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.1929237E-02 (-0.2886987E-04) number of electron 50.0000065 magnetization augmentation part 2.0537153 magnetization Broyden mixing: rms(total) = 0.42481E-02 rms(broyden)= 0.42477E-02 rms(prec ) = 0.60663E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8443 5.6317 2.7030 2.3797 1.6715 1.0882 1.0882 0.9334 0.9334 1.0068 1.0068 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.78656710 -Hartree energ DENC = -3109.10027415 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06611199 PAW double counting = 5862.79798661 -5801.31640231 entropy T*S EENTRO = 0.01200953 eigenvalues EBANDS = -566.50786282 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62671284 eV energy without entropy = -90.63872238 energy(sigma->0) = -90.63071602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) :-0.1462695E-02 (-0.3809344E-04) number of electron 50.0000065 magnetization augmentation part 2.0540621 magnetization Broyden mixing: rms(total) = 0.22639E-02 rms(broyden)= 0.22618E-02 rms(prec ) = 0.33490E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9657 6.6381 3.0755 2.6198 1.8956 1.2180 1.1554 1.1554 0.9704 0.8654 1.0146 1.0146 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.78656710 -Hartree energ DENC = -3109.13046308 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.06199724 PAW double counting = 5861.98611788 -5800.50438815 entropy T*S EENTRO = 0.01200284 eigenvalues EBANDS = -566.47516056 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62817554 eV energy without entropy = -90.64017837 energy(sigma->0) = -90.63217648 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.8421535E-03 (-0.1520803E-04) number of electron 50.0000065 magnetization augmentation part 2.0547371 magnetization Broyden mixing: rms(total) = 0.13993E-02 rms(broyden)= 0.13980E-02 rms(prec ) = 0.18644E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9254 6.9506 3.2183 2.5273 2.0627 1.1416 1.1416 1.1168 0.9119 1.0432 1.0432 0.9735 0.9735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.78656710 -Hartree energ DENC = -3109.02077318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05372687 PAW double counting = 5859.92458394 -5798.44148972 entropy T*S EENTRO = 0.01201301 eigenvalues EBANDS = -566.57879691 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62901769 eV energy without entropy = -90.64103070 energy(sigma->0) = -90.63302203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2018666E-03 (-0.2623400E-05) number of electron 50.0000065 magnetization augmentation part 2.0547480 magnetization Broyden mixing: rms(total) = 0.86949E-03 rms(broyden)= 0.86926E-03 rms(prec ) = 0.11721E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9721 7.2992 3.6116 2.4981 2.4981 1.5371 0.9924 0.9924 1.1459 1.1459 1.0511 1.0511 0.9076 0.9076 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.78656710 -Hartree energ DENC = -3108.99791264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05228438 PAW double counting = 5859.62867471 -5798.14571871 entropy T*S EENTRO = 0.01201251 eigenvalues EBANDS = -566.60027810 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62921956 eV energy without entropy = -90.64123206 energy(sigma->0) = -90.63322373 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 521 total energy-change (2. order) :-0.1949003E-03 (-0.2413628E-05) number of electron 50.0000065 magnetization augmentation part 2.0545634 magnetization Broyden mixing: rms(total) = 0.35820E-03 rms(broyden)= 0.35786E-03 rms(prec ) = 0.50905E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9643 7.5222 4.0572 2.5505 2.4759 1.7887 1.0376 1.0376 1.1111 1.1111 1.0419 0.9838 0.8670 0.9579 0.9579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.78656710 -Hartree energ DENC = -3108.98686127 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05208443 PAW double counting = 5860.07305373 -5798.59018617 entropy T*S EENTRO = 0.01201266 eigenvalues EBANDS = -566.61123614 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62941446 eV energy without entropy = -90.64142712 energy(sigma->0) = -90.63341868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3991102E-04 (-0.2660727E-06) number of electron 50.0000065 magnetization augmentation part 2.0545308 magnetization Broyden mixing: rms(total) = 0.24109E-03 rms(broyden)= 0.24105E-03 rms(prec ) = 0.34632E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9840 7.6272 4.3817 2.5611 2.5611 1.8228 0.9793 0.9793 1.2342 1.2342 1.2444 1.1298 1.1298 1.0348 0.9198 0.9198 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.78656710 -Hartree energ DENC = -3108.98706142 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05242387 PAW double counting = 5860.41741637 -5798.93450409 entropy T*S EENTRO = 0.01201310 eigenvalues EBANDS = -566.61146050 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62945437 eV energy without entropy = -90.64146747 energy(sigma->0) = -90.63345874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 398 total energy-change (2. order) :-0.3389880E-04 (-0.4106380E-06) number of electron 50.0000065 magnetization augmentation part 2.0545350 magnetization Broyden mixing: rms(total) = 0.19410E-03 rms(broyden)= 0.19398E-03 rms(prec ) = 0.26262E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0276 7.9024 4.8613 2.8949 2.6547 1.9619 1.9619 1.0241 1.0241 1.0266 1.0266 1.1361 1.1361 1.0093 1.0093 0.9064 0.9064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.78656710 -Hartree energ DENC = -3108.98754766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05251250 PAW double counting = 5860.29467689 -5798.81173507 entropy T*S EENTRO = 0.01201418 eigenvalues EBANDS = -566.61112742 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62948827 eV energy without entropy = -90.64150245 energy(sigma->0) = -90.63349300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.1083849E-04 (-0.1927653E-06) number of electron 50.0000065 magnetization augmentation part 2.0545016 magnetization Broyden mixing: rms(total) = 0.13993E-03 rms(broyden)= 0.13987E-03 rms(prec ) = 0.17553E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9561 7.9103 4.8807 2.8449 2.6063 2.0096 2.0096 1.1198 1.1198 0.9948 0.9948 1.1532 1.1532 1.0171 1.0171 0.9064 0.9064 0.6091 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.78656710 -Hartree energ DENC = -3108.99670478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05298712 PAW double counting = 5860.43539192 -5798.95256626 entropy T*S EENTRO = 0.01201421 eigenvalues EBANDS = -566.60233960 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62949911 eV energy without entropy = -90.64151331 energy(sigma->0) = -90.63350384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.1543774E-05 (-0.9060832E-07) number of electron 50.0000065 magnetization augmentation part 2.0545016 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1141.78656710 -Hartree energ DENC = -3108.99923547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 108.05309050 PAW double counting = 5860.48378265 -5799.00099265 entropy T*S EENTRO = 0.01201356 eigenvalues EBANDS = -566.59987755 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.62950065 eV energy without entropy = -90.64151421 energy(sigma->0) = -90.63350517 -------------------------------------------------------------------------------------------------------- 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 -79.6689 2 -79.5958 3 -79.7647 4 -79.6800 5 -93.1158 6 -92.9225 7 -93.3123 8 -93.2646 9 -39.6516 10 -39.6359 11 -39.5523 12 -39.5604 13 -39.8722 14 -39.7353 15 -40.8839 16 -39.7871 17 -39.5290 18 -41.0849 E-fermi : -5.5898 XC(G=0): -2.5601 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3156 2.00000 2 -23.8379 2.00000 3 -23.6937 2.00000 4 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-.566E+01 0.117E+02 0.125E+02 0.957E-03 0.149E-03 0.110E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72033 2.31272 4.84455 -0.193102 -0.060098 0.174472 5.74749 4.77531 4.34076 -0.153047 -0.090710 -0.193064 3.10859 3.51546 6.67851 -0.014243 0.453492 0.285160 3.33756 5.69077 5.11131 0.675700 -0.153959 0.018075 3.31253 2.22559 5.69217 0.053908 -0.257708 -0.120400 6.05850 3.20184 4.50577 0.085520 -0.426685 -0.080037 2.84818 5.13846 6.61162 0.270325 0.144012 -0.200857 4.85701 6.13038 4.46363 -0.035153 -0.150554 0.400745 3.32194 1.05502 6.60820 0.077189 -0.093616 -0.134490 2.19610 2.17454 4.70903 0.003448 -0.050875 -0.014599 6.59253 2.72115 3.22192 0.120350 -0.200229 -0.204570 7.03581 3.10216 5.59910 0.223407 -0.212962 0.285551 1.39395 5.37336 6.91849 0.277561 0.062678 -0.351728 3.70391 5.87879 7.59230 -0.079105 -0.234414 0.084409 3.94362 8.10212 4.98950 -0.258930 0.525433 0.070629 4.74393 6.66704 3.09542 -0.457611 0.119519 -0.094681 5.85870 6.97744 5.21939 -0.738331 0.028987 0.196330 3.32018 7.68303 5.10889 0.142113 0.597690 -0.120944 ----------------------------------------------------------------------------------- total drift: -0.012860 -0.005113 -0.007155 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.6295006500 eV energy without entropy= -90.6415142100 energy(sigma->0) = -90.63350517 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.974 0.005 4.215 2 1.235 3.000 0.005 4.240 3 1.238 2.973 0.005 4.217 4 1.241 2.936 0.005 4.182 5 0.673 0.959 0.309 1.941 6 0.675 0.979 0.327 1.981 7 0.672 0.943 0.291 1.906 8 0.671 0.931 0.292 1.894 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.155 0.001 0.000 0.155 12 0.155 0.001 0.000 0.156 13 0.149 0.001 0.000 0.150 14 0.151 0.001 0.000 0.152 15 0.159 0.001 0.000 0.161 16 0.153 0.001 0.000 0.154 17 0.149 0.001 0.000 0.150 18 0.154 0.002 0.000 0.155 -------------------------------------------------- tot 9.17 15.70 1.24 26.11 total amount of memory used by VASP MPI-rank0 218271. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1521. 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): 161.998 User time (sec): 160.623 System time (sec): 1.375 Elapsed time (sec): 162.309 Maximum memory used (kb): 895188. Average memory used (kb): N/A Minor page faults: 174586 Major page faults: 0 Voluntary context switches: 4463