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 03:45:50 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 0.459 0.258 0.493- 6 1.63 5 1.63 2 0.526 0.491 0.375- 6 1.64 8 1.65 3 0.310 0.349 0.699- 5 1.63 7 1.65 4 0.325 0.606 0.612- 18 0.97 7 1.66 5 0.325 0.235 0.583- 10 1.48 9 1.49 3 1.63 1 1.63 6 0.582 0.348 0.433- 11 1.48 12 1.48 1 1.63 2 1.64 7 0.263 0.505 0.728- 14 1.49 13 1.49 3 1.65 4 1.66 8 0.556 0.654 0.367- 15 1.51 17 1.51 16 1.52 2 1.65 9 0.337 0.102 0.649- 5 1.49 10 0.208 0.240 0.492- 5 1.48 11 0.641 0.274 0.320- 6 1.48 12 0.683 0.374 0.538- 6 1.48 13 0.115 0.518 0.725- 7 1.49 14 0.322 0.540 0.860- 7 1.49 15 0.426 0.721 0.330- 8 1.51 16 0.660 0.681 0.260- 8 1.52 17 0.609 0.710 0.497- 8 1.51 18 0.263 0.668 0.571- 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) 0.459426850 0.258150280 0.493112180 0.525731500 0.491120160 0.375245960 0.310283930 0.349166650 0.698511800 0.324744310 0.605832150 0.611833100 0.325024920 0.234758350 0.583181490 0.581926640 0.347980910 0.432765640 0.263300810 0.504932710 0.728447600 0.555985660 0.653502560 0.367032440 0.337354170 0.101951090 0.648503930 0.208159290 0.239757570 0.491924060 0.641153270 0.273875460 0.319556000 0.683283390 0.374258500 0.537878670 0.114561740 0.517971250 0.725188430 0.322027550 0.539958670 0.860436250 0.426187120 0.720631920 0.329780130 0.659752310 0.680692360 0.259983200 0.608674230 0.710131800 0.496917910 0.262508500 0.667845670 0.570759000 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) 0.45942685 0.25815028 0.49311218 0.52573150 0.49112016 0.37524596 0.31028393 0.34916665 0.69851180 0.32474431 0.60583215 0.61183310 0.32502492 0.23475835 0.58318149 0.58192664 0.34798091 0.43276564 0.26330081 0.50493271 0.72844760 0.55598566 0.65350256 0.36703244 0.33735417 0.10195109 0.64850393 0.20815929 0.23975757 0.49192406 0.64115327 0.27387546 0.31955600 0.68328339 0.37425850 0.53787867 0.11456174 0.51797125 0.72518843 0.32202755 0.53995867 0.86043625 0.42618712 0.72063192 0.32978013 0.65975231 0.68069236 0.25998320 0.60867423 0.71013180 0.49691791 0.26250850 0.66784567 0.57075900 position of ions in cartesian coordinates (Angst): 4.59426850 2.58150280 4.93112180 5.25731500 4.91120160 3.75245960 3.10283930 3.49166650 6.98511800 3.24744310 6.05832150 6.11833100 3.25024920 2.34758350 5.83181490 5.81926640 3.47980910 4.32765640 2.63300810 5.04932710 7.28447600 5.55985660 6.53502560 3.67032440 3.37354170 1.01951090 6.48503930 2.08159290 2.39757570 4.91924060 6.41153270 2.73875460 3.19556000 6.83283390 3.74258500 5.37878670 1.14561740 5.17971250 7.25188430 3.22027550 5.39958670 8.60436250 4.26187120 7.20631920 3.29780130 6.59752310 6.80692360 2.59983200 6.08674230 7.10131800 4.96917910 2.62508500 6.67845670 5.70759000 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1342 Maximum index for augmentation-charges 4066 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3646198E+03 (-0.1431938E+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 = 896.82813124 -Hartree energ DENC = -2691.75938020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81155284 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00632947 eigenvalues EBANDS = -272.97898317 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.61980924 eV energy without entropy = 364.62613871 energy(sigma->0) = 364.62191906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3642203E+03 (-0.3539160E+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 = 896.82813124 -Hartree energ DENC = -2691.75938020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81155284 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00331015 eigenvalues EBANDS = -637.20893799 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.39949404 eV energy without entropy = 0.39618388 energy(sigma->0) = 0.39839065 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.9648505E+02 (-0.9618169E+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 = 896.82813124 -Hartree energ DENC = -2691.75938020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81155284 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02910456 eigenvalues EBANDS = -733.71978729 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.08556086 eV energy without entropy = -96.11466541 energy(sigma->0) = -96.09526238 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4106257E+01 (-0.4096683E+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 = 896.82813124 -Hartree energ DENC = -2691.75938020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81155284 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03691048 eigenvalues EBANDS = -737.83385025 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19181789 eV energy without entropy = -100.22872837 energy(sigma->0) = -100.20412138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8036318E-01 (-0.8032771E-01) number of electron 50.0000086 magnetization augmentation part 2.6710464 magnetization Broyden mixing: rms(total) = 0.22188E+01 rms(broyden)= 0.22178E+01 rms(prec ) = 0.27298E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 896.82813124 -Hartree energ DENC = -2691.75938020 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.81155284 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03651049 eigenvalues EBANDS = -737.91381344 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27218107 eV energy without entropy = -100.30869156 energy(sigma->0) = -100.28435124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8592720E+01 (-0.3073465E+01) number of electron 50.0000077 magnetization augmentation part 2.1100049 magnetization Broyden mixing: rms(total) = 0.11642E+01 rms(broyden)= 0.11638E+01 rms(prec ) = 0.12995E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1699 1.1699 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 896.82813124 -Hartree energ DENC = -2794.99595705 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.53790910 PAW double counting = 3100.96004034 -3039.36728877 entropy T*S EENTRO = 0.03145217 eigenvalues EBANDS = -631.30889939 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67946117 eV energy without entropy = -91.71091333 energy(sigma->0) = -91.68994522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8325008E+00 (-0.1819787E+00) number of electron 50.0000076 magnetization augmentation part 2.0234333 magnetization Broyden mixing: rms(total) = 0.48211E+00 rms(broyden)= 0.48204E+00 rms(prec ) = 0.59086E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2653 1.1355 1.3951 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 896.82813124 -Hartree energ DENC = -2821.86582482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.64002403 PAW double counting = 4717.50962991 -4656.02648603 entropy T*S EENTRO = 0.03038215 eigenvalues EBANDS = -605.59796801 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84696035 eV energy without entropy = -90.87734250 energy(sigma->0) = -90.85708773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3953856E+00 (-0.5371554E-01) number of electron 50.0000075 magnetization augmentation part 2.0449063 magnetization Broyden mixing: rms(total) = 0.16747E+00 rms(broyden)= 0.16746E+00 rms(prec ) = 0.23284E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4653 2.1865 1.1046 1.1046 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 896.82813124 -Hartree energ DENC = -2837.47441829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.88894419 PAW double counting = 5433.82961758 -5372.35076590 entropy T*S EENTRO = 0.02743195 eigenvalues EBANDS = -590.83566670 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.45157473 eV energy without entropy = -90.47900668 energy(sigma->0) = -90.46071871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.9660784E-01 (-0.1365111E-01) number of electron 50.0000075 magnetization augmentation part 2.0492777 magnetization Broyden mixing: rms(total) = 0.43239E-01 rms(broyden)= 0.43214E-01 rms(prec ) = 0.90542E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4884 2.3595 1.1212 1.1212 1.3517 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 896.82813124 -Hartree energ DENC = -2853.64627036 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.90887756 PAW double counting = 5730.25425178 -5668.82862560 entropy T*S EENTRO = 0.02499565 eigenvalues EBANDS = -575.53147836 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35496689 eV energy without entropy = -90.37996254 energy(sigma->0) = -90.36329878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.7689270E-02 (-0.4568228E-02) number of electron 50.0000075 magnetization augmentation part 2.0385526 magnetization Broyden mixing: rms(total) = 0.33868E-01 rms(broyden)= 0.33854E-01 rms(prec ) = 0.60885E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5899 2.2947 2.2947 0.9699 1.1952 1.1952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 896.82813124 -Hartree energ DENC = -2861.88651737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25463079 PAW double counting = 5763.27737823 -5701.86709755 entropy T*S EENTRO = 0.02372486 eigenvalues EBANDS = -567.61267902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34727762 eV energy without entropy = -90.37100248 energy(sigma->0) = -90.35518591 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.6016429E-02 (-0.1988335E-02) number of electron 50.0000075 magnetization augmentation part 2.0474644 magnetization Broyden mixing: rms(total) = 0.22465E-01 rms(broyden)= 0.22451E-01 rms(prec ) = 0.40001E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5131 2.4497 2.4497 1.1545 1.1545 0.9174 0.9531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 896.82813124 -Hartree energ DENC = -2863.53203982 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.18324798 PAW double counting = 5689.01289019 -5627.55073547 entropy T*S EENTRO = 0.02391777 eigenvalues EBANDS = -565.95385714 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35329405 eV energy without entropy = -90.37721182 energy(sigma->0) = -90.36126664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1000422E-03 (-0.5004730E-03) number of electron 50.0000075 magnetization augmentation part 2.0451464 magnetization Broyden mixing: rms(total) = 0.16566E-01 rms(broyden)= 0.16564E-01 rms(prec ) = 0.28689E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5323 2.6935 2.6935 1.1880 1.1880 0.9458 1.0087 1.0087 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 896.82813124 -Hartree energ DENC = -2866.23404161 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29355168 PAW double counting = 5707.43101227 -5645.97429861 entropy T*S EENTRO = 0.02302338 eigenvalues EBANDS = -563.35592365 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35339409 eV energy without entropy = -90.37641748 energy(sigma->0) = -90.36106856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3702227E-02 (-0.7825238E-03) number of electron 50.0000075 magnetization augmentation part 2.0412616 magnetization Broyden mixing: rms(total) = 0.10909E-01 rms(broyden)= 0.10893E-01 rms(prec ) = 0.18857E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5308 3.0156 2.2966 1.7946 1.1661 1.1661 0.9508 0.9285 0.9285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 896.82813124 -Hartree energ DENC = -2867.79136475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31840485 PAW double counting = 5704.60331270 -5643.14234253 entropy T*S EENTRO = 0.02115333 eigenvalues EBANDS = -561.82954236 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35709632 eV energy without entropy = -90.37824965 energy(sigma->0) = -90.36414743 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.2721843E-02 (-0.1238162E-03) number of electron 50.0000075 magnetization augmentation part 2.0414274 magnetization Broyden mixing: rms(total) = 0.84689E-02 rms(broyden)= 0.84673E-02 rms(prec ) = 0.13650E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7169 4.4311 2.5049 2.2858 1.1774 1.1774 1.0484 0.9454 0.9408 0.9408 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 896.82813124 -Hartree energ DENC = -2868.81570029 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34511867 PAW double counting = 5710.05851102 -5648.59463428 entropy T*S EENTRO = 0.02023337 eigenvalues EBANDS = -560.83662910 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35981816 eV energy without entropy = -90.38005153 energy(sigma->0) = -90.36656262 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 698 total energy-change (2. order) :-0.2581102E-02 (-0.8762998E-04) number of electron 50.0000075 magnetization augmentation part 2.0413691 magnetization Broyden mixing: rms(total) = 0.36319E-02 rms(broyden)= 0.36267E-02 rms(prec ) = 0.69649E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7255 5.0555 2.6494 2.1905 0.9785 0.9785 1.2913 1.1438 1.1438 0.9120 0.9120 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 896.82813124 -Hartree energ DENC = -2869.47763503 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34789532 PAW double counting = 5703.94647328 -5642.48228087 entropy T*S EENTRO = 0.01911434 eigenvalues EBANDS = -560.17924875 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36239927 eV energy without entropy = -90.38151361 energy(sigma->0) = -90.36877071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1727181E-02 (-0.5166068E-04) number of electron 50.0000075 magnetization augmentation part 2.0421456 magnetization Broyden mixing: rms(total) = 0.32989E-02 rms(broyden)= 0.32949E-02 rms(prec ) = 0.57043E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7620 5.6152 2.8138 2.2923 0.9658 0.9658 1.4106 1.1662 1.1662 1.0397 0.9731 0.9731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 896.82813124 -Hartree energ DENC = -2869.43002627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33585968 PAW double counting = 5699.62042440 -5638.15501064 entropy T*S EENTRO = 0.01845566 eigenvalues EBANDS = -560.21711170 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36412645 eV energy without entropy = -90.38258211 energy(sigma->0) = -90.37027833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 706 total energy-change (2. order) :-0.1057265E-02 (-0.1333917E-04) number of electron 50.0000075 magnetization augmentation part 2.0425572 magnetization Broyden mixing: rms(total) = 0.28737E-02 rms(broyden)= 0.28720E-02 rms(prec ) = 0.46009E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8568 6.4788 3.1397 2.2500 2.2500 0.9926 0.9926 1.1682 1.1682 1.1336 0.8956 0.9060 0.9060 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 896.82813124 -Hartree energ DENC = -2869.41377115 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33146387 PAW double counting = 5700.33611639 -5638.87003454 entropy T*S EENTRO = 0.01782066 eigenvalues EBANDS = -560.23006139 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36518371 eV energy without entropy = -90.38300437 energy(sigma->0) = -90.37112393 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4874786E-03 (-0.1433194E-04) number of electron 50.0000075 magnetization augmentation part 2.0425132 magnetization Broyden mixing: rms(total) = 0.19712E-02 rms(broyden)= 0.19695E-02 rms(prec ) = 0.32301E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8685 6.9363 3.3847 2.2943 2.2943 1.0443 1.0443 0.9889 0.9889 1.1755 1.1755 1.1814 0.8910 0.8910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 896.82813124 -Hartree energ DENC = -2869.41290484 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32939709 PAW double counting = 5701.57621285 -5640.11042543 entropy T*S EENTRO = 0.01724049 eigenvalues EBANDS = -560.22847379 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36567119 eV energy without entropy = -90.38291168 energy(sigma->0) = -90.37141802 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1543347E-03 (-0.1511761E-04) number of electron 50.0000075 magnetization augmentation part 2.0418877 magnetization Broyden mixing: rms(total) = 0.11638E-02 rms(broyden)= 0.11612E-02 rms(prec ) = 0.21387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9205 7.6284 3.9870 2.4778 2.4778 1.0086 1.0086 1.2998 1.1202 1.1202 0.9273 0.9847 0.9847 0.9310 0.9310 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 896.82813124 -Hartree energ DENC = -2869.46918919 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33281166 PAW double counting = 5703.43944338 -5641.97479332 entropy T*S EENTRO = 0.01683980 eigenvalues EBANDS = -560.17422029 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36582553 eV energy without entropy = -90.38266532 energy(sigma->0) = -90.37143879 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 609 total energy-change (2. order) :-0.8518139E-04 (-0.2978960E-05) number of electron 50.0000075 magnetization augmentation part 2.0418516 magnetization Broyden mixing: rms(total) = 0.11771E-02 rms(broyden)= 0.11764E-02 rms(prec ) = 0.18910E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9918 8.4064 4.5648 2.7101 2.3499 1.8124 1.0313 1.0313 0.9204 0.9204 1.1600 1.1600 1.1322 0.9453 0.9453 0.7872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 896.82813124 -Hartree energ DENC = -2869.45794889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33276144 PAW double counting = 5704.63691989 -5643.17220432 entropy T*S EENTRO = 0.01652043 eigenvalues EBANDS = -560.18524169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36591071 eV energy without entropy = -90.38243113 energy(sigma->0) = -90.37141752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3445486E-04 (-0.4283662E-05) number of electron 50.0000075 magnetization augmentation part 2.0416087 magnetization Broyden mixing: rms(total) = 0.17875E-02 rms(broyden)= 0.17871E-02 rms(prec ) = 0.23645E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0370 8.9508 4.9491 2.9553 2.3727 1.9652 1.6723 1.0093 1.0093 0.9796 0.9796 1.1163 1.1163 0.8866 0.8866 0.9041 0.8393 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 896.82813124 -Hartree energ DENC = -2869.47759882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33479263 PAW double counting = 5705.17618938 -5643.71182549 entropy T*S EENTRO = 0.01624542 eigenvalues EBANDS = -560.16703072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36594516 eV energy without entropy = -90.38219059 energy(sigma->0) = -90.37136030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.2384019E-04 (-0.4380494E-05) number of electron 50.0000075 magnetization augmentation part 2.0419060 magnetization Broyden mixing: rms(total) = 0.42319E-03 rms(broyden)= 0.42132E-03 rms(prec ) = 0.70174E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0344 9.3446 5.4263 3.0667 2.5123 2.1104 1.4120 0.9907 0.9907 1.0362 1.0362 1.1257 1.1257 0.8835 0.8835 0.9351 0.9351 0.7708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 896.82813124 -Hartree energ DENC = -2869.44520155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33354071 PAW double counting = 5703.15415279 -5641.68952312 entropy T*S EENTRO = 0.01611364 eigenvalues EBANDS = -560.19833391 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36596900 eV energy without entropy = -90.38208265 energy(sigma->0) = -90.37134022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.9173770E-05 (-0.9734340E-06) number of electron 50.0000075 magnetization augmentation part 2.0419060 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 896.82813124 -Hartree energ DENC = -2869.42597609 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33264250 PAW double counting = 5702.86645360 -5641.40160725 entropy T*S EENTRO = 0.01605086 eigenvalues EBANDS = -560.21682422 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36597818 eV energy without entropy = -90.38202903 energy(sigma->0) = -90.37132846 -------------------------------------------------------------------------------------------------------- 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 -79.6298 2 -79.4997 3 -79.6817 4 -79.7089 5 -93.0318 6 -92.9843 7 -93.0939 8 -92.6689 9 -39.6216 10 -39.5653 11 -39.5564 12 -39.5977 13 -39.7318 14 -39.6288 15 -39.5418 16 -39.4294 17 -39.4788 18 -44.0791 E-fermi : -5.7033 XC(G=0): -2.6597 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2657 2.00000 2 -23.9632 2.00000 3 -23.6119 2.00000 4 -23.2786 2.00000 5 -14.0454 2.00000 6 -13.2867 2.00000 7 -12.4627 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-.235E+02 0.216E+02 0.484E+01 -.140E-01 0.636E-02 0.136E-01 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.59427 2.58150 4.93112 0.166327 -0.019803 -0.056908 5.25731 4.91120 3.75246 0.137547 0.109489 0.040207 3.10284 3.49167 6.98512 -0.164980 0.554077 0.323437 3.24744 6.05832 6.11833 0.021393 0.005092 0.057713 3.25025 2.34758 5.83181 0.034057 -0.200537 -0.268708 5.81927 3.47981 4.32766 -0.098981 0.161602 -0.107376 2.63301 5.04933 7.28448 0.125571 -0.178115 -0.042645 5.55986 6.53503 3.67032 -0.018920 0.201933 -0.061515 3.37354 1.01951 6.48504 -0.006762 0.017027 0.067592 2.08159 2.39758 4.91924 -0.130514 -0.007886 -0.051110 6.41153 2.73875 3.19556 0.045547 -0.159956 -0.109504 6.83283 3.74259 5.37879 0.058854 0.001553 0.158502 1.14562 5.17971 7.25188 -0.004334 -0.084368 0.075081 3.22028 5.39959 8.60436 -0.052166 -0.024936 -0.014538 4.26187 7.20632 3.29780 0.276370 -0.078620 0.074661 6.59752 6.80692 2.59983 -0.263288 -0.077954 0.203634 6.08674 7.10132 4.96918 -0.135419 -0.191861 -0.240199 2.62509 6.67846 5.70759 0.009699 -0.026739 -0.048324 ----------------------------------------------------------------------------------- total drift: -0.000671 0.017240 0.012285 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3659781758 eV energy without entropy= -90.3820290323 energy(sigma->0) = -90.37132846 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.986 0.004 4.223 2 1.235 2.969 0.005 4.209 3 1.237 2.973 0.005 4.215 4 1.244 2.946 0.010 4.201 5 0.672 0.966 0.317 1.955 6 0.670 0.964 0.313 1.948 7 0.674 0.954 0.293 1.921 8 0.683 0.958 0.196 1.838 9 0.153 0.001 0.000 0.153 10 0.153 0.001 0.000 0.154 11 0.154 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.149 0.001 0.000 0.150 16 0.148 0.001 0.000 0.149 17 0.148 0.001 0.000 0.149 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.73 1.14 26.04 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 162.125 User time (sec): 161.193 System time (sec): 0.932 Elapsed time (sec): 162.295 Maximum memory used (kb): 889032. Average memory used (kb): N/A Minor page faults: 174337 Major page faults: 0 Voluntary context switches: 3161