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 03:03:39 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 0.466 0.248 0.476- 6 1.64 5 1.64 2 0.555 0.476 0.359- 6 1.64 8 1.64 3 0.328 0.379 0.666- 5 1.64 7 1.65 4 0.268 0.644 0.626- 18 0.97 7 1.65 5 0.328 0.250 0.563- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.598 0.334 0.428- 11 1.49 12 1.49 1 1.64 2 1.64 7 0.259 0.514 0.729- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.535 0.639 0.368- 15 1.49 16 1.49 17 1.50 2 1.64 9 0.323 0.125 0.644- 5 1.49 10 0.212 0.260 0.470- 5 1.49 11 0.669 0.253 0.326- 6 1.49 12 0.684 0.363 0.547- 6 1.49 13 0.113 0.492 0.750- 7 1.49 14 0.333 0.541 0.856- 7 1.49 15 0.394 0.673 0.331- 8 1.49 16 0.630 0.706 0.275- 8 1.49 17 0.562 0.688 0.507- 8 1.50 18 0.353 0.687 0.611- 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) 0.466448480 0.248324680 0.475659410 0.554792990 0.476211820 0.358854050 0.328268480 0.378794570 0.665749780 0.267860030 0.643751060 0.626368740 0.327550520 0.250313020 0.563388820 0.598360170 0.333932230 0.428376930 0.259055640 0.514492620 0.728786990 0.534820970 0.639209280 0.367710200 0.323113360 0.125078330 0.643796330 0.211642140 0.259889290 0.469911400 0.669012620 0.252723060 0.325838440 0.683558930 0.362850350 0.547443290 0.113215980 0.492330530 0.749667480 0.332998880 0.540635070 0.855534730 0.394395470 0.672842960 0.331295520 0.630250700 0.706166140 0.274675920 0.561775510 0.688128770 0.507419990 0.352965150 0.686844140 0.610579940 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) 0.46644848 0.24832468 0.47565941 0.55479299 0.47621182 0.35885405 0.32826848 0.37879457 0.66574978 0.26786003 0.64375106 0.62636874 0.32755052 0.25031302 0.56338882 0.59836017 0.33393223 0.42837693 0.25905564 0.51449262 0.72878699 0.53482097 0.63920928 0.36771020 0.32311336 0.12507833 0.64379633 0.21164214 0.25988929 0.46991140 0.66901262 0.25272306 0.32583844 0.68355893 0.36285035 0.54744329 0.11321598 0.49233053 0.74966748 0.33299888 0.54063507 0.85553473 0.39439547 0.67284296 0.33129552 0.63025070 0.70616614 0.27467592 0.56177551 0.68812877 0.50741999 0.35296515 0.68684414 0.61057994 position of ions in cartesian coordinates (Angst): 4.66448480 2.48324680 4.75659410 5.54792990 4.76211820 3.58854050 3.28268480 3.78794570 6.65749780 2.67860030 6.43751060 6.26368740 3.27550520 2.50313020 5.63388820 5.98360170 3.33932230 4.28376930 2.59055640 5.14492620 7.28786990 5.34820970 6.39209280 3.67710200 3.23113360 1.25078330 6.43796330 2.11642140 2.59889290 4.69911400 6.69012620 2.52723060 3.25838440 6.83558930 3.62850350 5.47443290 1.13215980 4.92330530 7.49667480 3.32998880 5.40635070 8.55534730 3.94395470 6.72842960 3.31295520 6.30250700 7.06166140 2.74675920 5.61775510 6.88128770 5.07419990 3.52965150 6.86844140 6.10579940 -------------------------------------------------------------------------------------------------------- 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 1341 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) : 0.3657185E+03 (-0.1429653E+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 = 850.36280850 -Hartree energ DENC = -2645.28187979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83577898 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00223248 eigenvalues EBANDS = -271.92080893 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.71848427 eV energy without entropy = 365.72071675 energy(sigma->0) = 365.71922843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 836 total energy-change (2. order) :-0.3624610E+03 (-0.3494614E+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 = 850.36280850 -Hartree energ DENC = -2645.28187979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83577898 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00323702 eigenvalues EBANDS = -634.38731328 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.25744943 eV energy without entropy = 3.25421241 energy(sigma->0) = 3.25637042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 666 total energy-change (2. order) :-0.9889090E+02 (-0.9854367E+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 = 850.36280850 -Hartree energ DENC = -2645.28187979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83577898 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02115720 eigenvalues EBANDS = -733.29613077 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.63344788 eV energy without entropy = -95.65460508 energy(sigma->0) = -95.64050028 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4567354E+01 (-0.4556595E+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 = 850.36280850 -Hartree energ DENC = -2645.28187979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83577898 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02864887 eigenvalues EBANDS = -737.87097603 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.20080148 eV energy without entropy = -100.22945034 energy(sigma->0) = -100.21035110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9066979E-01 (-0.9062290E-01) number of electron 49.9999893 magnetization augmentation part 2.6738797 magnetization Broyden mixing: rms(total) = 0.22178E+01 rms(broyden)= 0.22168E+01 rms(prec ) = 0.27283E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.36280850 -Hartree energ DENC = -2645.28187979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.83577898 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02819505 eigenvalues EBANDS = -737.96119200 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.29147127 eV energy without entropy = -100.31966632 energy(sigma->0) = -100.30086962 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8618980E+01 (-0.3117770E+01) number of electron 49.9999910 magnetization augmentation part 2.1089855 magnetization Broyden mixing: rms(total) = 0.11638E+01 rms(broyden)= 0.11634E+01 rms(prec ) = 0.12958E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1647 1.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.36280850 -Hartree energ DENC = -2748.21482666 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.60091789 PAW double counting = 3098.72168487 -3037.13393259 entropy T*S EENTRO = 0.02119507 eigenvalues EBANDS = -631.66548957 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67249129 eV energy without entropy = -91.69368636 energy(sigma->0) = -91.67955632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.7957930E+00 (-0.1823400E+00) number of electron 49.9999912 magnetization augmentation part 2.0231159 magnetization Broyden mixing: rms(total) = 0.48367E+00 rms(broyden)= 0.48360E+00 rms(prec ) = 0.58898E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2622 1.1406 1.3838 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.36280850 -Hartree energ DENC = -2774.07105905 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.67089523 PAW double counting = 4707.09892766 -4645.61727365 entropy T*S EENTRO = 0.01943574 eigenvalues EBANDS = -606.97558394 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87669832 eV energy without entropy = -90.89613406 energy(sigma->0) = -90.88317690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3758173E+00 (-0.5505821E-01) number of electron 49.9999911 magnetization augmentation part 2.0460382 magnetization Broyden mixing: rms(total) = 0.16741E+00 rms(broyden)= 0.16740E+00 rms(prec ) = 0.22694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 2.2057 1.1005 1.1005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.36280850 -Hartree energ DENC = -2788.95824274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.90898778 PAW double counting = 5419.33112806 -5357.85108736 entropy T*S EENTRO = 0.01831967 eigenvalues EBANDS = -592.94794611 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50088101 eV energy without entropy = -90.51920068 energy(sigma->0) = -90.50698757 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8307578E-01 (-0.1349320E-01) number of electron 49.9999911 magnetization augmentation part 2.0491933 magnetization Broyden mixing: rms(total) = 0.42347E-01 rms(broyden)= 0.42325E-01 rms(prec ) = 0.83543E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5315 2.3867 1.1061 1.1061 1.5271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.36280850 -Hartree energ DENC = -2804.84849976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.93809922 PAW double counting = 5725.87691517 -5664.45276490 entropy T*S EENTRO = 0.01777836 eigenvalues EBANDS = -577.94729302 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41780523 eV energy without entropy = -90.43558359 energy(sigma->0) = -90.42373135 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4791373E-02 (-0.4674397E-02) number of electron 49.9999911 magnetization augmentation part 2.0381761 magnetization Broyden mixing: rms(total) = 0.31878E-01 rms(broyden)= 0.31864E-01 rms(prec ) = 0.53357E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5466 2.2868 2.2868 0.9167 1.1215 1.1215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.36280850 -Hartree energ DENC = -2813.60079327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30905909 PAW double counting = 5760.89587827 -5699.48657980 entropy T*S EENTRO = 0.01736819 eigenvalues EBANDS = -569.54590603 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41301385 eV energy without entropy = -90.43038205 energy(sigma->0) = -90.41880325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3916392E-02 (-0.7046228E-03) number of electron 49.9999911 magnetization augmentation part 2.0409163 magnetization Broyden mixing: rms(total) = 0.12942E-01 rms(broyden)= 0.12941E-01 rms(prec ) = 0.31186E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5523 2.6754 1.9341 1.0169 1.2125 1.2373 1.2373 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.36280850 -Hartree energ DENC = -2814.32967734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24720274 PAW double counting = 5706.64644200 -5645.20371274 entropy T*S EENTRO = 0.01718265 eigenvalues EBANDS = -568.79232725 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41693025 eV energy without entropy = -90.43411290 energy(sigma->0) = -90.42265780 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3608280E-02 (-0.7086334E-03) number of electron 49.9999911 magnetization augmentation part 2.0454169 magnetization Broyden mixing: rms(total) = 0.13394E-01 rms(broyden)= 0.13384E-01 rms(prec ) = 0.23155E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5109 2.6203 2.5886 0.9533 1.1221 1.1221 1.0849 1.0849 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.36280850 -Hartree energ DENC = -2816.73557083 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31928598 PAW double counting = 5706.07854077 -5644.62312167 entropy T*S EENTRO = 0.01692415 eigenvalues EBANDS = -566.47455663 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42053853 eV energy without entropy = -90.43746267 energy(sigma->0) = -90.42617991 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.2469685E-02 (-0.1678001E-03) number of electron 49.9999911 magnetization augmentation part 2.0436164 magnetization Broyden mixing: rms(total) = 0.74713E-02 rms(broyden)= 0.74697E-02 rms(prec ) = 0.14468E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6380 3.2855 2.5721 1.9580 0.9249 1.0851 1.0851 1.0968 1.0968 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.36280850 -Hartree energ DENC = -2817.63719131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31199338 PAW double counting = 5689.79781845 -5628.34150385 entropy T*S EENTRO = 0.01691090 eigenvalues EBANDS = -565.56899549 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42300821 eV energy without entropy = -90.43991911 energy(sigma->0) = -90.42864518 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.3016770E-02 (-0.1429303E-03) number of electron 49.9999911 magnetization augmentation part 2.0421892 magnetization Broyden mixing: rms(total) = 0.65543E-02 rms(broyden)= 0.65510E-02 rms(prec ) = 0.98610E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7078 4.3671 2.4553 2.3774 1.1441 1.1441 1.0669 0.8910 0.9622 0.9622 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.36280850 -Hartree energ DENC = -2819.04004281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34575658 PAW double counting = 5698.65170307 -5637.19594973 entropy T*S EENTRO = 0.01679427 eigenvalues EBANDS = -564.20224606 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42602498 eV energy without entropy = -90.44281926 energy(sigma->0) = -90.43162307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1810010E-02 (-0.3510814E-04) number of electron 49.9999911 magnetization augmentation part 2.0411855 magnetization Broyden mixing: rms(total) = 0.52640E-02 rms(broyden)= 0.52629E-02 rms(prec ) = 0.75066E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7416 4.9505 2.6007 2.4185 1.0692 1.0692 1.2918 1.0606 1.0606 0.9475 0.9475 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.36280850 -Hartree energ DENC = -2819.57878997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36143863 PAW double counting = 5703.42791569 -5641.97476183 entropy T*S EENTRO = 0.01671459 eigenvalues EBANDS = -563.67831179 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42783499 eV energy without entropy = -90.44454958 energy(sigma->0) = -90.43340652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1360634E-02 (-0.1010047E-03) number of electron 49.9999911 magnetization augmentation part 2.0434510 magnetization Broyden mixing: rms(total) = 0.37928E-02 rms(broyden)= 0.37873E-02 rms(prec ) = 0.52723E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8610 5.9716 2.9778 2.5839 1.8048 1.0119 1.0119 1.1248 1.1248 1.0218 0.9810 0.8574 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.36280850 -Hartree energ DENC = -2819.48184649 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34560245 PAW double counting = 5697.16408385 -5635.70603278 entropy T*S EENTRO = 0.01669853 eigenvalues EBANDS = -563.76566089 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42919563 eV energy without entropy = -90.44589416 energy(sigma->0) = -90.43476180 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.7993036E-03 (-0.1407547E-04) number of electron 49.9999911 magnetization augmentation part 2.0434095 magnetization Broyden mixing: rms(total) = 0.31027E-02 rms(broyden)= 0.31025E-02 rms(prec ) = 0.38805E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8587 6.4212 3.0132 2.3218 2.3218 1.0247 1.0247 1.1374 1.1374 1.0206 1.0206 0.9894 0.8716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.36280850 -Hartree energ DENC = -2819.54764701 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34455008 PAW double counting = 5698.53500709 -5637.07756498 entropy T*S EENTRO = 0.01671149 eigenvalues EBANDS = -563.69901129 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42999493 eV energy without entropy = -90.44670641 energy(sigma->0) = -90.43556542 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.2716068E-03 (-0.9541925E-05) number of electron 49.9999911 magnetization augmentation part 2.0432016 magnetization Broyden mixing: rms(total) = 0.13388E-02 rms(broyden)= 0.13377E-02 rms(prec ) = 0.17455E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9310 6.9328 3.4652 2.4378 2.4378 1.6523 1.0534 1.0534 1.1460 1.1460 1.0136 1.0136 0.8757 0.8757 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.36280850 -Hartree energ DENC = -2819.50028390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34096879 PAW double counting = 5698.93024281 -5637.47231585 entropy T*S EENTRO = 0.01669849 eigenvalues EBANDS = -563.74353657 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43026654 eV energy without entropy = -90.44696502 energy(sigma->0) = -90.43583270 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 647 total energy-change (2. order) :-0.1771649E-03 (-0.5353262E-05) number of electron 49.9999911 magnetization augmentation part 2.0426166 magnetization Broyden mixing: rms(total) = 0.71238E-03 rms(broyden)= 0.71114E-03 rms(prec ) = 0.90395E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9236 7.2230 4.0126 2.6442 2.2225 1.7476 1.0328 1.0328 1.1111 1.1111 1.0888 1.0888 0.9678 0.8235 0.8235 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.36280850 -Hartree energ DENC = -2819.54750061 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34440073 PAW double counting = 5701.92555595 -5640.46852301 entropy T*S EENTRO = 0.01668298 eigenvalues EBANDS = -563.69901943 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43044370 eV energy without entropy = -90.44712668 energy(sigma->0) = -90.43600469 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.3002071E-04 (-0.5102066E-06) number of electron 49.9999911 magnetization augmentation part 2.0425865 magnetization Broyden mixing: rms(total) = 0.85168E-03 rms(broyden)= 0.85155E-03 rms(prec ) = 0.10380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9213 7.4984 4.0535 2.6099 2.0745 2.0745 1.0747 1.0747 1.1868 1.1868 1.1933 1.1933 1.0110 0.8733 0.8572 0.8572 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.36280850 -Hartree energ DENC = -2819.54874839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34447113 PAW double counting = 5701.78758001 -5640.33062540 entropy T*S EENTRO = 0.01669245 eigenvalues EBANDS = -563.69780322 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43047372 eV energy without entropy = -90.44716617 energy(sigma->0) = -90.43603787 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 401 total energy-change (2. order) :-0.3874367E-04 (-0.6853209E-06) number of electron 49.9999911 magnetization augmentation part 2.0426154 magnetization Broyden mixing: rms(total) = 0.63447E-03 rms(broyden)= 0.63439E-03 rms(prec ) = 0.80471E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9373 7.5891 4.3937 2.7346 2.7346 2.1711 1.4013 1.0540 1.0540 1.0824 1.0824 1.1163 1.1163 0.8847 0.8847 0.9035 0.7942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.36280850 -Hartree energ DENC = -2819.54339775 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34453909 PAW double counting = 5700.70361645 -5639.24674114 entropy T*S EENTRO = 0.01670128 eigenvalues EBANDS = -563.70319010 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43051247 eV energy without entropy = -90.44721375 energy(sigma->0) = -90.43607956 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1384293E-04 (-0.5152224E-06) number of electron 49.9999911 magnetization augmentation part 2.0426888 magnetization Broyden mixing: rms(total) = 0.29063E-03 rms(broyden)= 0.29046E-03 rms(prec ) = 0.36535E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9215 7.6347 4.6195 2.7733 2.7733 2.1318 1.6326 1.1080 1.1080 1.0639 1.0639 1.1202 1.1202 0.9776 0.9776 0.8894 0.8894 0.7825 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.36280850 -Hartree energ DENC = -2819.52873313 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34377612 PAW double counting = 5700.14401885 -5638.68694343 entropy T*S EENTRO = 0.01669453 eigenvalues EBANDS = -563.71729894 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43052631 eV energy without entropy = -90.44722084 energy(sigma->0) = -90.43609115 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2133025E-05 (-0.3983792E-06) number of electron 49.9999911 magnetization augmentation part 2.0426888 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 850.36280850 -Hartree energ DENC = -2819.52265614 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34333843 PAW double counting = 5700.13391877 -5638.67672884 entropy T*S EENTRO = 0.01668845 eigenvalues EBANDS = -563.72304880 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43052844 eV energy without entropy = -90.44721689 energy(sigma->0) = -90.43609126 -------------------------------------------------------------------------------------------------------- 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 -79.6769 2 -79.7334 3 -79.6494 4 -79.6196 5 -93.1274 6 -93.1308 7 -92.9787 8 -92.8918 9 -39.6544 10 -39.6501 11 -39.6633 12 -39.6384 13 -39.6154 14 -39.5564 15 -39.7935 16 -39.8140 17 -39.9230 18 -43.9634 E-fermi : -5.8008 XC(G=0): -2.6576 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2024 2.00000 2 -24.0186 2.00000 3 -23.6744 2.00000 4 -23.3324 2.00000 5 -14.0982 2.00000 6 -13.4323 2.00000 7 -12.6547 2.00000 8 -11.6094 2.00000 9 -10.5917 2.00000 10 -9.7386 2.00000 11 -9.4505 2.00000 12 -9.2584 2.00000 13 -9.0189 2.00000 14 -8.5947 2.00000 15 -8.4586 2.00000 16 -8.2204 2.00000 17 -7.9214 2.00000 18 -7.7422 2.00000 19 -7.1217 2.00000 20 -6.9153 2.00000 21 -6.7362 2.00000 22 -6.5639 2.00000 23 -6.3302 2.00117 24 -6.2027 2.01549 25 -5.9622 1.98383 26 -0.0137 0.00000 27 0.0390 0.00000 28 0.5361 0.00000 29 0.6481 0.00000 30 0.7180 0.00000 31 1.0960 0.00000 32 1.3700 0.00000 33 1.4877 0.00000 34 1.6258 0.00000 35 1.6527 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2029 2.00000 2 -24.0192 2.00000 3 -23.6748 2.00000 4 -23.3328 2.00000 5 -14.0984 2.00000 6 -13.4326 2.00000 7 -12.6553 2.00000 8 -11.6097 2.00000 9 -10.5913 2.00000 10 -9.7384 2.00000 11 -9.4530 2.00000 12 -9.2589 2.00000 13 -9.0188 2.00000 14 -8.5952 2.00000 15 -8.4585 2.00000 16 -8.2202 2.00000 17 -7.9226 2.00000 18 -7.7429 2.00000 19 -7.1241 2.00000 20 -6.9171 2.00000 21 -6.7368 2.00000 22 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0.188E+02 0.105E+02 0.242E+02 -.197E-02 0.105E-02 0.995E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.66448 2.48325 4.75659 -0.010300 0.012583 -0.017796 5.54793 4.76212 3.58854 0.025102 -0.043361 0.011868 3.28268 3.78795 6.65750 -0.049450 -0.019996 -0.024457 2.67860 6.43751 6.26369 -0.239113 -0.108108 0.027687 3.27551 2.50313 5.63389 0.018265 0.058582 0.031894 5.98360 3.33932 4.28377 -0.009185 0.020609 -0.006164 2.59056 5.14493 7.28787 0.035567 -0.054903 0.027156 5.34821 6.39209 3.67710 0.020162 0.004362 -0.002329 3.23113 1.25078 6.43796 -0.001857 0.025774 -0.025532 2.11642 2.59889 4.69911 0.030236 -0.005887 0.022625 6.69013 2.52723 3.25838 -0.017557 0.018517 0.043238 6.83559 3.62850 5.47443 -0.001392 -0.016952 -0.025390 1.13216 4.92331 7.49667 0.076417 0.020794 -0.021116 3.32999 5.40635 8.55535 -0.041169 0.024164 -0.009382 3.94395 6.72843 3.31296 0.006184 0.024540 -0.017842 6.30251 7.06166 2.74676 -0.019029 -0.003995 0.020871 5.61776 6.88129 5.07420 -0.033903 -0.028217 -0.038907 3.52965 6.86844 6.10580 0.211021 0.071492 0.003577 ----------------------------------------------------------------------------------- total drift: 0.006280 0.008483 0.015694 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4305284414 eV energy without entropy= -90.4472168928 energy(sigma->0) = -90.43609126 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.975 0.005 4.215 2 1.233 2.977 0.005 4.214 3 1.235 2.975 0.004 4.214 4 1.245 2.949 0.010 4.204 5 0.671 0.954 0.306 1.931 6 0.670 0.955 0.307 1.932 7 0.673 0.958 0.299 1.931 8 0.686 0.977 0.205 1.868 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.73 1.14 26.04 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): 161.536 User time (sec): 160.108 System time (sec): 1.428 Elapsed time (sec): 161.820 Maximum memory used (kb): 889272. Average memory used (kb): N/A Minor page faults: 179555 Major page faults: 0 Voluntary context switches: 5220