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 09:54:02 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 0.470 0.280 0.493- 5 1.63 6 1.64 2 0.612 0.504 0.528- 6 1.64 8 1.66 3 0.247 0.365 0.623- 5 1.64 7 1.65 4 0.181 0.612 0.516- 18 0.97 7 1.65 5 0.326 0.236 0.558- 9 1.49 10 1.50 1 1.63 3 1.64 6 0.617 0.349 0.474- 11 1.48 12 1.48 2 1.64 1 1.64 7 0.230 0.527 0.649- 13 1.47 14 1.49 3 1.65 4 1.65 8 0.580 0.654 0.467- 17 1.48 16 1.48 15 1.49 2 1.66 9 0.345 0.141 0.670- 5 1.49 10 0.244 0.179 0.447- 5 1.50 11 0.647 0.350 0.329- 6 1.48 12 0.714 0.275 0.558- 6 1.48 13 0.124 0.555 0.747- 7 1.47 14 0.363 0.566 0.706- 7 1.49 15 0.547 0.748 0.578- 8 1.49 16 0.464 0.647 0.374- 8 1.48 17 0.696 0.702 0.389- 8 1.48 18 0.203 0.584 0.426- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.469593390 0.280187580 0.493455890 0.612135000 0.503535560 0.527833370 0.247117590 0.365037110 0.622542110 0.181478840 0.611828090 0.515874190 0.326448010 0.236363140 0.558034950 0.616691770 0.349121520 0.474234810 0.230314460 0.526770810 0.648788040 0.579956670 0.654233370 0.466658220 0.344960890 0.140520700 0.670135200 0.243967970 0.178740930 0.447395560 0.646693520 0.349785440 0.329247230 0.713921170 0.274671220 0.557573800 0.124043390 0.555023600 0.746907880 0.362834400 0.566269260 0.705520660 0.546959120 0.747626120 0.577600320 0.463816870 0.646832310 0.374498670 0.695915470 0.701944030 0.388876110 0.203237540 0.584027390 0.425881220 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) 0.46959339 0.28018758 0.49345589 0.61213500 0.50353556 0.52783337 0.24711759 0.36503711 0.62254211 0.18147884 0.61182809 0.51587419 0.32644801 0.23636314 0.55803495 0.61669177 0.34912152 0.47423481 0.23031446 0.52677081 0.64878804 0.57995667 0.65423337 0.46665822 0.34496089 0.14052070 0.67013520 0.24396797 0.17874093 0.44739556 0.64669352 0.34978544 0.32924723 0.71392117 0.27467122 0.55757380 0.12404339 0.55502360 0.74690788 0.36283440 0.56626926 0.70552066 0.54695912 0.74762612 0.57760032 0.46381687 0.64683231 0.37449867 0.69591547 0.70194403 0.38887611 0.20323754 0.58402739 0.42588122 position of ions in cartesian coordinates (Angst): 4.69593390 2.80187580 4.93455890 6.12135000 5.03535560 5.27833370 2.47117590 3.65037110 6.22542110 1.81478840 6.11828090 5.15874190 3.26448010 2.36363140 5.58034950 6.16691770 3.49121520 4.74234810 2.30314460 5.26770810 6.48788040 5.79956670 6.54233370 4.66658220 3.44960890 1.40520700 6.70135200 2.43967970 1.78740930 4.47395560 6.46693520 3.49785440 3.29247230 7.13921170 2.74671220 5.57573800 1.24043390 5.55023600 7.46907880 3.62834400 5.66269260 7.05520660 5.46959120 7.47626120 5.77600320 4.63816870 6.46832310 3.74498670 6.95915470 7.01944030 3.88876110 2.03237540 5.84027390 4.25881220 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1340 Maximum index for augmentation-charges 4063 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3685481E+03 (-0.1431653E+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 = 903.35371680 -Hartree energ DENC = -2696.69284278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93943799 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.02123116 eigenvalues EBANDS = -270.75579823 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.54810061 eV energy without entropy = 368.56933177 energy(sigma->0) = 368.55517766 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 840 total energy-change (2. order) :-0.3638158E+03 (-0.3501556E+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 = 903.35371680 -Hartree energ DENC = -2696.69284278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93943799 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00586942 eigenvalues EBANDS = -634.59867448 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.73232494 eV energy without entropy = 4.72645552 energy(sigma->0) = 4.73036847 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.9996857E+02 (-0.9962111E+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 = 903.35371680 -Hartree energ DENC = -2696.69284278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93943799 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02576305 eigenvalues EBANDS = -734.58713357 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.23624052 eV energy without entropy = -95.26200357 energy(sigma->0) = -95.24482820 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4949594E+01 (-0.4936859E+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 = 903.35371680 -Hartree energ DENC = -2696.69284278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93943799 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02629883 eigenvalues EBANDS = -739.53726291 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.18583409 eV energy without entropy = -100.21213291 energy(sigma->0) = -100.19460036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1000958E+00 (-0.1000506E+00) number of electron 49.9999984 magnetization augmentation part 2.6760701 magnetization Broyden mixing: rms(total) = 0.22319E+01 rms(broyden)= 0.22307E+01 rms(prec ) = 0.27439E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.35371680 -Hartree energ DENC = -2696.69284278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93943799 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02621247 eigenvalues EBANDS = -739.63727240 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28592993 eV energy without entropy = -100.31214240 energy(sigma->0) = -100.29466742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8702203E+01 (-0.3104636E+01) number of electron 49.9999983 magnetization augmentation part 2.1130694 magnetization Broyden mixing: rms(total) = 0.11799E+01 rms(broyden)= 0.11795E+01 rms(prec ) = 0.13148E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1659 1.1659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.35371680 -Hartree energ DENC = -2799.99190587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.72356271 PAW double counting = 3115.09164369 -3053.51853780 entropy T*S EENTRO = 0.02591945 eigenvalues EBANDS = -632.90327751 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.58372733 eV energy without entropy = -91.60964678 energy(sigma->0) = -91.59236715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8348215E+00 (-0.1792743E+00) number of electron 49.9999983 magnetization augmentation part 2.0274546 magnetization Broyden mixing: rms(total) = 0.48566E+00 rms(broyden)= 0.48557E+00 rms(prec ) = 0.59479E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2534 1.1194 1.3875 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.35371680 -Hartree energ DENC = -2826.10752752 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.80952737 PAW double counting = 4758.40748813 -4696.95328656 entropy T*S EENTRO = 0.02583183 eigenvalues EBANDS = -607.91980706 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.74890582 eV energy without entropy = -90.77473765 energy(sigma->0) = -90.75751643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3874862E+00 (-0.5228329E-01) number of electron 49.9999983 magnetization augmentation part 2.0475712 magnetization Broyden mixing: rms(total) = 0.18024E+00 rms(broyden)= 0.18020E+00 rms(prec ) = 0.24381E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4276 2.1365 1.0732 1.0732 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.35371680 -Hartree energ DENC = -2841.34412227 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.04937541 PAW double counting = 5470.62331814 -5409.17800641 entropy T*S EENTRO = 0.02576530 eigenvalues EBANDS = -593.52661775 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36141958 eV energy without entropy = -90.38718488 energy(sigma->0) = -90.37000801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8748933E-01 (-0.1448721E-01) number of electron 49.9999983 magnetization augmentation part 2.0554091 magnetization Broyden mixing: rms(total) = 0.55395E-01 rms(broyden)= 0.55324E-01 rms(prec ) = 0.10457E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3318 2.2655 1.1227 1.1227 0.8161 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.35371680 -Hartree energ DENC = -2855.81324739 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.99256928 PAW double counting = 5788.97293617 -5727.57842427 entropy T*S EENTRO = 0.02558601 eigenvalues EBANDS = -579.86221805 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27393024 eV energy without entropy = -90.29951625 energy(sigma->0) = -90.28245891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.1247838E-01 (-0.2990012E-02) number of electron 49.9999983 magnetization augmentation part 2.0484441 magnetization Broyden mixing: rms(total) = 0.33180E-01 rms(broyden)= 0.33160E-01 rms(prec ) = 0.68447E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3824 2.1925 1.8596 1.0573 1.0573 0.7451 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.35371680 -Hartree energ DENC = -2861.75403750 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27944939 PAW double counting = 5833.50652686 -5772.13129943 entropy T*S EENTRO = 0.02501986 eigenvalues EBANDS = -574.17597904 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26145186 eV energy without entropy = -90.28647172 energy(sigma->0) = -90.26979182 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1004070E-02 (-0.1360894E-02) number of electron 49.9999983 magnetization augmentation part 2.0428954 magnetization Broyden mixing: rms(total) = 0.20837E-01 rms(broyden)= 0.20829E-01 rms(prec ) = 0.44105E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4322 2.3776 2.3776 1.1016 1.1016 0.8175 0.8175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.35371680 -Hartree energ DENC = -2866.85119214 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42897889 PAW double counting = 5807.40924555 -5746.01964838 entropy T*S EENTRO = 0.02494381 eigenvalues EBANDS = -569.24365165 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26245593 eV energy without entropy = -90.28739975 energy(sigma->0) = -90.27077054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.2657799E-02 (-0.3641984E-03) number of electron 49.9999983 magnetization augmentation part 2.0463499 magnetization Broyden mixing: rms(total) = 0.10461E-01 rms(broyden)= 0.10453E-01 rms(prec ) = 0.27103E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4185 2.5842 2.4371 1.1610 1.1610 1.0116 0.7874 0.7874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.35371680 -Hartree energ DENC = -2869.06779235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.45983760 PAW double counting = 5773.90258323 -5712.49032361 entropy T*S EENTRO = 0.02499350 eigenvalues EBANDS = -567.08328010 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26511373 eV energy without entropy = -90.29010723 energy(sigma->0) = -90.27344490 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.2950424E-02 (-0.1468566E-03) number of electron 49.9999983 magnetization augmentation part 2.0472498 magnetization Broyden mixing: rms(total) = 0.99051E-02 rms(broyden)= 0.99028E-02 rms(prec ) = 0.19905E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4861 3.0205 2.4945 1.5526 1.1226 1.1226 0.9831 0.7963 0.7963 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.35371680 -Hartree energ DENC = -2870.75969579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49430227 PAW double counting = 5766.61282998 -5705.19260917 entropy T*S EENTRO = 0.02504136 eigenvalues EBANDS = -565.43680080 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.26806415 eV energy without entropy = -90.29310552 energy(sigma->0) = -90.27641128 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 689 total energy-change (2. order) :-0.4114217E-02 (-0.1583370E-03) number of electron 49.9999983 magnetization augmentation part 2.0457765 magnetization Broyden mixing: rms(total) = 0.44767E-02 rms(broyden)= 0.44721E-02 rms(prec ) = 0.10235E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6165 4.1413 2.5517 2.1228 1.1149 1.1149 0.9516 0.9516 0.8000 0.8000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.35371680 -Hartree energ DENC = -2872.56018186 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52644157 PAW double counting = 5767.25962850 -5705.83846512 entropy T*S EENTRO = 0.02500548 eigenvalues EBANDS = -563.67347494 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27217837 eV energy without entropy = -90.29718385 energy(sigma->0) = -90.28051353 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2768887E-02 (-0.4846600E-04) number of electron 49.9999983 magnetization augmentation part 2.0454337 magnetization Broyden mixing: rms(total) = 0.38035E-02 rms(broyden)= 0.38020E-02 rms(prec ) = 0.68004E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7217 4.9677 2.6445 2.3912 1.1226 1.1226 1.2006 1.2006 1.0065 0.7801 0.7801 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.35371680 -Hartree energ DENC = -2873.19990840 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52849826 PAW double counting = 5768.85363179 -5707.43108300 entropy T*S EENTRO = 0.02502841 eigenvalues EBANDS = -563.03998231 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27494726 eV energy without entropy = -90.29997567 energy(sigma->0) = -90.28329006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 735 total energy-change (2. order) :-0.2795298E-02 (-0.6094896E-04) number of electron 49.9999983 magnetization augmentation part 2.0460728 magnetization Broyden mixing: rms(total) = 0.26641E-02 rms(broyden)= 0.26618E-02 rms(prec ) = 0.41589E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7847 6.0605 2.7682 2.2420 1.7826 1.0646 1.0646 1.0838 1.0838 0.9361 0.7729 0.7729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.35371680 -Hartree energ DENC = -2873.41338267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52372078 PAW double counting = 5770.15759881 -5708.73561893 entropy T*S EENTRO = 0.02503862 eigenvalues EBANDS = -562.82396717 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27774256 eV energy without entropy = -90.30278118 energy(sigma->0) = -90.28608876 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.7100125E-03 (-0.8918817E-05) number of electron 49.9999983 magnetization augmentation part 2.0461324 magnetization Broyden mixing: rms(total) = 0.20460E-02 rms(broyden)= 0.20456E-02 rms(prec ) = 0.30230E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8728 6.5699 3.0869 2.5529 1.9698 1.1497 1.1497 1.2153 1.2153 1.0688 0.9482 0.7733 0.7733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.35371680 -Hartree energ DENC = -2873.34240719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51620172 PAW double counting = 5768.24870834 -5706.82639546 entropy T*S EENTRO = 0.02503333 eigenvalues EBANDS = -562.88846130 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27845257 eV energy without entropy = -90.30348590 energy(sigma->0) = -90.28679701 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 689 total energy-change (2. order) :-0.6865177E-03 (-0.2136008E-04) number of electron 49.9999983 magnetization augmentation part 2.0460337 magnetization Broyden mixing: rms(total) = 0.13116E-02 rms(broyden)= 0.13096E-02 rms(prec ) = 0.17637E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8806 6.9858 3.5264 2.5297 1.9503 1.5016 1.1300 1.1300 1.1674 1.1674 0.9070 0.9070 0.7724 0.7724 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.35371680 -Hartree energ DENC = -2873.36205684 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51539226 PAW double counting = 5771.02638161 -5709.60400569 entropy T*S EENTRO = 0.02501871 eigenvalues EBANDS = -562.86873713 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27913909 eV energy without entropy = -90.30415780 energy(sigma->0) = -90.28747866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 584 total energy-change (2. order) :-0.1220933E-03 (-0.2561923E-05) number of electron 49.9999983 magnetization augmentation part 2.0459384 magnetization Broyden mixing: rms(total) = 0.66851E-03 rms(broyden)= 0.66813E-03 rms(prec ) = 0.92185E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9087 7.4212 3.8235 2.5851 2.3359 1.5511 1.1314 1.1314 1.1431 1.1431 0.9924 0.9924 0.7737 0.7737 0.9242 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.35371680 -Hartree energ DENC = -2873.36115813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51554400 PAW double counting = 5770.55424511 -5709.13216770 entropy T*S EENTRO = 0.02502322 eigenvalues EBANDS = -562.86961568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27926118 eV energy without entropy = -90.30428440 energy(sigma->0) = -90.28760225 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 454 total energy-change (2. order) :-0.8660860E-04 (-0.2134149E-05) number of electron 49.9999983 magnetization augmentation part 2.0459351 magnetization Broyden mixing: rms(total) = 0.27111E-03 rms(broyden)= 0.27033E-03 rms(prec ) = 0.41085E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9174 7.6332 4.0654 2.5858 2.4262 1.5089 1.5089 1.1596 1.1596 1.1716 1.1716 0.7730 0.7730 0.9473 0.9473 0.9291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.35371680 -Hartree energ DENC = -2873.34863587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51503850 PAW double counting = 5769.96059016 -5708.53834653 entropy T*S EENTRO = 0.02502472 eigenvalues EBANDS = -562.88188676 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27934779 eV energy without entropy = -90.30437251 energy(sigma->0) = -90.28768936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 493 total energy-change (2. order) :-0.3727042E-04 (-0.3985259E-06) number of electron 49.9999983 magnetization augmentation part 2.0459119 magnetization Broyden mixing: rms(total) = 0.18063E-03 rms(broyden)= 0.18052E-03 rms(prec ) = 0.26580E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9654 7.9100 4.6099 2.6210 2.6210 2.0149 1.6005 1.1417 1.1417 1.1510 1.1510 0.7731 0.7731 1.0154 1.0154 0.9712 0.9352 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.35371680 -Hartree energ DENC = -2873.35078821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51535023 PAW double counting = 5770.04412454 -5708.62191649 entropy T*S EENTRO = 0.02502240 eigenvalues EBANDS = -562.88004553 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27938506 eV energy without entropy = -90.30440746 energy(sigma->0) = -90.28772586 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 414 total energy-change (2. order) :-0.1442441E-04 (-0.2758997E-06) number of electron 49.9999983 magnetization augmentation part 2.0459057 magnetization Broyden mixing: rms(total) = 0.17902E-03 rms(broyden)= 0.17899E-03 rms(prec ) = 0.23713E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9403 7.9345 4.7794 2.8269 2.6129 1.9537 1.5026 1.5026 1.1277 1.1277 1.1606 1.1606 0.9911 0.9911 0.7736 0.7736 0.8830 0.8830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.35371680 -Hartree energ DENC = -2873.35043558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51544173 PAW double counting = 5769.84685740 -5708.42464634 entropy T*S EENTRO = 0.02502314 eigenvalues EBANDS = -562.88050783 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27939948 eV energy without entropy = -90.30442262 energy(sigma->0) = -90.28774053 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2163079E-05 (-0.1702932E-06) number of electron 49.9999983 magnetization augmentation part 2.0459057 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 903.35371680 -Hartree energ DENC = -2873.34576250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51518279 PAW double counting = 5769.58614972 -5708.16386528 entropy T*S EENTRO = 0.02502510 eigenvalues EBANDS = -562.88499947 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.27940165 eV energy without entropy = -90.30442674 energy(sigma->0) = -90.28774335 -------------------------------------------------------------------------------------------------------- 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 -79.7288 2 -79.6305 3 -79.6247 4 -79.6438 5 -93.1106 6 -93.0946 7 -92.9564 8 -92.7374 9 -39.6100 10 -39.5955 11 -39.7349 12 -39.7104 13 -39.5753 14 -39.4672 15 -39.7769 16 -39.7539 17 -39.7682 18 -44.0346 E-fermi : -5.7383 XC(G=0): -2.6364 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2081 2.00000 2 -24.0298 2.00000 3 -23.6380 2.00000 4 -23.3256 2.00000 5 -14.1225 2.00000 6 -13.4063 2.00000 7 -12.6372 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0.224E+02 -.168E+02 -.264E+02 -.115E-02 0.452E-03 0.419E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69593 2.80188 4.93456 0.009443 -0.101292 -0.082909 6.12135 5.03536 5.27833 0.052196 0.384883 0.084630 2.47118 3.65037 6.22542 -0.204075 0.056437 -0.202990 1.81479 6.11828 5.15874 -0.000129 -0.058609 0.138143 3.26448 2.36363 5.58035 -0.300374 0.034168 0.107008 6.16692 3.49122 4.74235 -0.187504 -0.092207 0.166575 2.30314 5.26771 6.48788 0.180061 -0.166323 0.046634 5.79957 6.54233 4.66658 -0.096415 -0.146904 0.129834 3.44961 1.40521 6.70135 0.102244 -0.080972 -0.060408 2.43968 1.78741 4.47396 0.048337 0.050841 0.112610 6.46694 3.49785 3.29247 0.117880 -0.092832 -0.141965 7.13921 2.74671 5.57574 0.120027 -0.036074 -0.044318 1.24043 5.55024 7.46908 -0.160912 -0.093577 0.162174 3.62834 5.66269 7.05521 -0.011087 0.251717 -0.183568 5.46959 7.47626 5.77600 0.078867 -0.025044 0.042066 4.63817 6.46832 3.74499 -0.183481 -0.012650 -0.122981 6.95915 7.01944 3.88876 0.258574 0.142981 -0.086336 2.03238 5.84027 4.25881 0.176346 -0.014544 -0.064199 ----------------------------------------------------------------------------------- total drift: -0.005460 -0.005923 0.016895 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.2794016467 eV energy without entropy= -90.3044267418 energy(sigma->0) = -90.28774335 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.231 2.991 0.004 4.226 2 1.237 2.968 0.006 4.211 3 1.234 2.975 0.004 4.214 4 1.243 2.951 0.010 4.204 5 0.670 0.955 0.313 1.937 6 0.673 0.966 0.315 1.955 7 0.674 0.958 0.302 1.934 8 0.690 0.985 0.202 1.877 9 0.152 0.001 0.000 0.153 10 0.151 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.153 13 0.154 0.001 0.000 0.155 14 0.152 0.001 0.000 0.152 15 0.151 0.001 0.000 0.151 16 0.153 0.001 0.000 0.153 17 0.153 0.001 0.000 0.153 18 0.154 0.006 0.000 0.161 -------------------------------------------------- tot 9.18 15.76 1.16 26.10 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.464 User time (sec): 159.628 System time (sec): 0.836 Elapsed time (sec): 160.568 Maximum memory used (kb): 895176. Average memory used (kb): N/A Minor page faults: 159118 Major page faults: 0 Voluntary context switches: 2789