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 00:20:53 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 0.468 0.237 0.477- 5 1.64 6 1.64 2 0.541 0.476 0.375- 6 1.64 8 1.65 3 0.330 0.375 0.664- 5 1.64 7 1.64 4 0.280 0.635 0.599- 18 0.95 7 1.66 5 0.330 0.243 0.566- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.595 0.332 0.431- 11 1.49 12 1.49 2 1.64 1 1.64 7 0.266 0.517 0.715- 13 1.48 14 1.49 3 1.64 4 1.66 8 0.531 0.640 0.379- 15 1.48 16 1.49 17 1.50 2 1.65 9 0.324 0.122 0.651- 5 1.49 10 0.214 0.250 0.472- 5 1.49 11 0.666 0.260 0.322- 6 1.49 12 0.683 0.354 0.550- 6 1.49 13 0.121 0.496 0.737- 7 1.48 14 0.339 0.558 0.838- 7 1.49 15 0.390 0.680 0.356- 8 1.48 16 0.618 0.697 0.272- 8 1.49 17 0.577 0.691 0.512- 8 1.50 18 0.339 0.708 0.615- 4 0.95 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) 0.468221630 0.237080580 0.477480060 0.540610450 0.475585610 0.374825870 0.330395850 0.375063090 0.663700620 0.280213780 0.635281560 0.599117320 0.329612830 0.243495590 0.565598100 0.594552870 0.331707710 0.431405990 0.265642990 0.517099540 0.714888410 0.530733760 0.639880430 0.378942470 0.324058260 0.121541010 0.650562890 0.213626270 0.250026500 0.472443260 0.665650370 0.260410530 0.321887360 0.682888460 0.354078760 0.549526750 0.120707030 0.495833340 0.737097730 0.338723030 0.558460670 0.837633880 0.390002760 0.680191120 0.356297540 0.617721900 0.697414330 0.272190610 0.577372850 0.690951870 0.512082570 0.339351020 0.708415750 0.615376560 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) 0.46822163 0.23708058 0.47748006 0.54061045 0.47558561 0.37482587 0.33039585 0.37506309 0.66370062 0.28021378 0.63528156 0.59911732 0.32961283 0.24349559 0.56559810 0.59455287 0.33170771 0.43140599 0.26564299 0.51709954 0.71488841 0.53073376 0.63988043 0.37894247 0.32405826 0.12154101 0.65056289 0.21362627 0.25002650 0.47244326 0.66565037 0.26041053 0.32188736 0.68288846 0.35407876 0.54952675 0.12070703 0.49583334 0.73709773 0.33872303 0.55846067 0.83763388 0.39000276 0.68019112 0.35629754 0.61772190 0.69741433 0.27219061 0.57737285 0.69095187 0.51208257 0.33935102 0.70841575 0.61537656 position of ions in cartesian coordinates (Angst): 4.68221630 2.37080580 4.77480060 5.40610450 4.75585610 3.74825870 3.30395850 3.75063090 6.63700620 2.80213780 6.35281560 5.99117320 3.29612830 2.43495590 5.65598100 5.94552870 3.31707710 4.31405990 2.65642990 5.17099540 7.14888410 5.30733760 6.39880430 3.78942470 3.24058260 1.21541010 6.50562890 2.13626270 2.50026500 4.72443260 6.65650370 2.60410530 3.21887360 6.82888460 3.54078760 5.49526750 1.20707030 4.95833340 7.37097730 3.38723030 5.58460670 8.37633880 3.90002760 6.80191120 3.56297540 6.17721900 6.97414330 2.72190610 5.77372850 6.90951870 5.12082570 3.39351020 7.08415750 6.15376560 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1337 Maximum index for augmentation-charges 4059 (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) : 0.3653441E+03 (-0.1433097E+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 = 908.18927011 -Hartree energ DENC = -2701.88415763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93446239 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00257942 eigenvalues EBANDS = -273.61768837 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.34412507 eV energy without entropy = 365.34670449 energy(sigma->0) = 365.34498487 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3612014E+03 (-0.3464742E+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 = 908.18927011 -Hartree energ DENC = -2701.88415763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93446239 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00488992 eigenvalues EBANDS = -634.82658587 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.14269690 eV energy without entropy = 4.13780698 energy(sigma->0) = 4.14106692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.9986083E+02 (-0.9953136E+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 = 908.18927011 -Hartree energ DENC = -2701.88415763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93446239 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01776839 eigenvalues EBANDS = -734.70029270 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.71813145 eV energy without entropy = -95.73589985 energy(sigma->0) = -95.72405425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4480413E+01 (-0.4469747E+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 = 908.18927011 -Hartree energ DENC = -2701.88415763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93446239 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02368150 eigenvalues EBANDS = -739.18661862 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.19854426 eV energy without entropy = -100.22222577 energy(sigma->0) = -100.20643810 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8669547E-01 (-0.8665087E-01) number of electron 49.9999982 magnetization augmentation part 2.6760120 magnetization Broyden mixing: rms(total) = 0.22240E+01 rms(broyden)= 0.22229E+01 rms(prec ) = 0.27352E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 908.18927011 -Hartree energ DENC = -2701.88415763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.93446239 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02325330 eigenvalues EBANDS = -739.27288588 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28523973 eV energy without entropy = -100.30849303 energy(sigma->0) = -100.29299083 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8631967E+01 (-0.3105220E+01) number of electron 49.9999988 magnetization augmentation part 2.1142362 magnetization Broyden mixing: rms(total) = 0.11703E+01 rms(broyden)= 0.11699E+01 rms(prec ) = 0.13043E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1683 1.1683 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 908.18927011 -Hartree energ DENC = -2805.08346547 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.68941326 PAW double counting = 3104.36892350 -3042.78697825 entropy T*S EENTRO = 0.01976496 eigenvalues EBANDS = -632.68535164 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.65327234 eV energy without entropy = -91.67303731 energy(sigma->0) = -91.65986066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8225020E+00 (-0.1839816E+00) number of electron 49.9999988 magnetization augmentation part 2.0257322 magnetization Broyden mixing: rms(total) = 0.48358E+00 rms(broyden)= 0.48351E+00 rms(prec ) = 0.59135E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2591 1.1428 1.3755 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 908.18927011 -Hartree energ DENC = -2831.57955378 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.78765563 PAW double counting = 4733.82659761 -4672.36241072 entropy T*S EENTRO = 0.01848449 eigenvalues EBANDS = -607.34596482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.83077029 eV energy without entropy = -90.84925478 energy(sigma->0) = -90.83693179 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.3879070E+00 (-0.5575780E-01) number of electron 49.9999987 magnetization augmentation part 2.0489740 magnetization Broyden mixing: rms(total) = 0.16928E+00 rms(broyden)= 0.16927E+00 rms(prec ) = 0.23190E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4683 2.2020 1.1014 1.1014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 908.18927011 -Hartree energ DENC = -2846.65607976 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.01970953 PAW double counting = 5438.32390473 -5376.86257246 entropy T*S EENTRO = 0.01749149 eigenvalues EBANDS = -593.10973811 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44286328 eV energy without entropy = -90.46035477 energy(sigma->0) = -90.44869378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9116797E-01 (-0.1395228E-01) number of electron 49.9999987 magnetization augmentation part 2.0524542 magnetization Broyden mixing: rms(total) = 0.43229E-01 rms(broyden)= 0.43206E-01 rms(prec ) = 0.87276E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5200 2.3781 1.1074 1.1074 1.4874 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 908.18927011 -Hartree energ DENC = -2863.01849886 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.06379361 PAW double counting = 5746.35460595 -5684.95011381 entropy T*S EENTRO = 0.01722864 eigenvalues EBANDS = -577.64313214 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35169530 eV energy without entropy = -90.36892395 energy(sigma->0) = -90.35743818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.6474928E-02 (-0.4883949E-02) number of electron 49.9999987 magnetization augmentation part 2.0413789 magnetization Broyden mixing: rms(total) = 0.32554E-01 rms(broyden)= 0.32541E-01 rms(prec ) = 0.55345E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5508 2.2995 2.2995 0.9135 1.1207 1.1207 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 908.18927011 -Hartree energ DENC = -2872.13362343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44243786 PAW double counting = 5780.96954171 -5719.57969283 entropy T*S EENTRO = 0.01676079 eigenvalues EBANDS = -568.88506578 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34522037 eV energy without entropy = -90.36198117 energy(sigma->0) = -90.35080731 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3770957E-02 (-0.7603911E-03) number of electron 49.9999987 magnetization augmentation part 2.0439654 magnetization Broyden mixing: rms(total) = 0.14088E-01 rms(broyden)= 0.14086E-01 rms(prec ) = 0.32807E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5569 2.7001 1.9245 1.0186 1.2238 1.2371 1.2371 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 908.18927011 -Hartree energ DENC = -2873.20371647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38963378 PAW double counting = 5726.34225428 -5664.91812115 entropy T*S EENTRO = 0.01668868 eigenvalues EBANDS = -567.80015176 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34899133 eV energy without entropy = -90.36568002 energy(sigma->0) = -90.35455423 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.3451930E-02 (-0.7227007E-03) number of electron 49.9999987 magnetization augmentation part 2.0481462 magnetization Broyden mixing: rms(total) = 0.13403E-01 rms(broyden)= 0.13393E-01 rms(prec ) = 0.23636E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5278 2.6978 2.5820 0.9526 1.1388 1.1388 1.0921 1.0921 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 908.18927011 -Hartree energ DENC = -2875.70674872 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46223996 PAW double counting = 5725.63491457 -5664.19778465 entropy T*S EENTRO = 0.01672555 eigenvalues EBANDS = -565.38621128 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35244326 eV energy without entropy = -90.36916881 energy(sigma->0) = -90.35801844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.2572548E-02 (-0.1550263E-03) number of electron 49.9999987 magnetization augmentation part 2.0469708 magnetization Broyden mixing: rms(total) = 0.78530E-02 rms(broyden)= 0.78518E-02 rms(prec ) = 0.15201E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6714 3.4297 2.4983 2.1617 0.9343 1.0948 1.0948 1.0788 1.0788 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 908.18927011 -Hartree energ DENC = -2876.49445394 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44453948 PAW double counting = 5706.84142957 -5645.40105431 entropy T*S EENTRO = 0.01657112 eigenvalues EBANDS = -564.58646904 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35501581 eV energy without entropy = -90.37158693 energy(sigma->0) = -90.36053952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3169990E-02 (-0.1427742E-03) number of electron 49.9999987 magnetization augmentation part 2.0455199 magnetization Broyden mixing: rms(total) = 0.58746E-02 rms(broyden)= 0.58716E-02 rms(prec ) = 0.93423E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7166 4.3882 2.4322 2.4322 1.1426 1.1426 1.0562 0.8775 0.9889 0.9889 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 908.18927011 -Hartree energ DENC = -2878.04908974 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48441949 PAW double counting = 5718.89473170 -5657.45492986 entropy T*S EENTRO = 0.01643555 eigenvalues EBANDS = -563.07417425 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35818580 eV energy without entropy = -90.37462135 energy(sigma->0) = -90.36366432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.2285397E-02 (-0.3776174E-04) number of electron 49.9999987 magnetization augmentation part 2.0445854 magnetization Broyden mixing: rms(total) = 0.45426E-02 rms(broyden)= 0.45415E-02 rms(prec ) = 0.66920E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7900 5.2574 2.6971 2.2809 1.4878 1.0704 1.0704 1.0911 1.0911 0.9269 0.9269 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 908.18927011 -Hartree energ DENC = -2878.56001421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.49707281 PAW double counting = 5723.24386090 -5661.80708083 entropy T*S EENTRO = 0.01644565 eigenvalues EBANDS = -562.57517682 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36047120 eV energy without entropy = -90.37691685 energy(sigma->0) = -90.36595308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1456348E-02 (-0.7364790E-04) number of electron 49.9999987 magnetization augmentation part 2.0465205 magnetization Broyden mixing: rms(total) = 0.34231E-02 rms(broyden)= 0.34191E-02 rms(prec ) = 0.47900E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8905 5.9610 2.9903 2.6138 1.8678 1.0351 1.0351 1.1513 1.1513 1.1885 0.9007 0.9007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 908.18927011 -Hartree energ DENC = -2878.43932167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47929884 PAW double counting = 5716.32942687 -5654.88825233 entropy T*S EENTRO = 0.01647634 eigenvalues EBANDS = -562.68397689 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36192754 eV energy without entropy = -90.37840388 energy(sigma->0) = -90.36741966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 778 total energy-change (2. order) :-0.8724934E-03 (-0.1669044E-04) number of electron 49.9999987 magnetization augmentation part 2.0464638 magnetization Broyden mixing: rms(total) = 0.21125E-02 rms(broyden)= 0.21121E-02 rms(prec ) = 0.26747E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8535 6.3860 3.0481 2.5175 2.0591 1.0287 1.0287 1.1409 1.1409 1.1286 0.8999 0.9320 0.9320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 908.18927011 -Hartree energ DENC = -2878.53127847 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48055247 PAW double counting = 5719.15944667 -5657.71902144 entropy T*S EENTRO = 0.01642898 eigenvalues EBANDS = -562.59334956 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36280004 eV energy without entropy = -90.37922902 energy(sigma->0) = -90.36827636 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.1549978E-03 (-0.4880339E-05) number of electron 49.9999987 magnetization augmentation part 2.0462195 magnetization Broyden mixing: rms(total) = 0.10115E-02 rms(broyden)= 0.10109E-02 rms(prec ) = 0.13750E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8905 6.6698 3.1877 2.4447 2.4447 1.4992 1.0372 1.0372 1.1549 1.1549 1.0721 1.0721 0.9009 0.9009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 908.18927011 -Hartree energ DENC = -2878.51179985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47947036 PAW double counting = 5719.45702500 -5658.01664428 entropy T*S EENTRO = 0.01642803 eigenvalues EBANDS = -562.61185559 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36295504 eV energy without entropy = -90.37938306 energy(sigma->0) = -90.36843104 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 567 total energy-change (2. order) :-0.2017898E-03 (-0.3553204E-05) number of electron 49.9999987 magnetization augmentation part 2.0459074 magnetization Broyden mixing: rms(total) = 0.41385E-03 rms(broyden)= 0.41294E-03 rms(prec ) = 0.61423E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9367 7.3552 4.0830 2.6469 2.2752 1.6929 1.0245 1.0245 1.1041 1.1041 1.0762 1.0762 0.9582 0.8464 0.8464 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 908.18927011 -Hartree energ DENC = -2878.51099931 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47968713 PAW double counting = 5720.69113437 -5659.25102590 entropy T*S EENTRO = 0.01641866 eigenvalues EBANDS = -562.61279308 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36315683 eV energy without entropy = -90.37957549 energy(sigma->0) = -90.36862971 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.4125098E-04 (-0.3494749E-06) number of electron 49.9999987 magnetization augmentation part 2.0458685 magnetization Broyden mixing: rms(total) = 0.48322E-03 rms(broyden)= 0.48314E-03 rms(prec ) = 0.62475E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9449 7.4969 4.0717 2.6161 2.1319 2.1319 1.2384 1.2384 1.0688 1.0688 1.1829 1.1829 0.9357 0.9357 0.9768 0.8966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 908.18927011 -Hartree energ DENC = -2878.50996898 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47973480 PAW double counting = 5720.90652057 -5659.46648410 entropy T*S EENTRO = 0.01641796 eigenvalues EBANDS = -562.61383963 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36319808 eV energy without entropy = -90.37961604 energy(sigma->0) = -90.36867073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.4786401E-04 (-0.6737513E-06) number of electron 49.9999987 magnetization augmentation part 2.0458618 magnetization Broyden mixing: rms(total) = 0.38263E-03 rms(broyden)= 0.38251E-03 rms(prec ) = 0.48878E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0002 7.7896 4.6833 2.7825 2.7825 2.1307 1.6149 1.0456 1.0456 1.1441 1.1441 1.1148 1.1148 0.9147 0.9147 0.8905 0.8905 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 908.18927011 -Hartree energ DENC = -2878.50548008 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47986250 PAW double counting = 5720.24165309 -5658.80166946 entropy T*S EENTRO = 0.01642216 eigenvalues EBANDS = -562.61845546 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36324594 eV energy without entropy = -90.37966810 energy(sigma->0) = -90.36871999 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1461313E-04 (-0.3824851E-06) number of electron 49.9999987 magnetization augmentation part 2.0459274 magnetization Broyden mixing: rms(total) = 0.24207E-03 rms(broyden)= 0.24197E-03 rms(prec ) = 0.30264E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9380 7.8063 4.6949 2.8180 2.8180 2.1072 1.8028 1.0686 1.0686 1.0836 1.0836 1.1016 1.1016 0.9340 0.9340 0.9015 0.9015 0.7203 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 908.18927011 -Hartree energ DENC = -2878.48968877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47902907 PAW double counting = 5719.75893151 -5658.31878484 entropy T*S EENTRO = 0.01642445 eigenvalues EBANDS = -562.63359327 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36326055 eV energy without entropy = -90.37968501 energy(sigma->0) = -90.36873537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.1425638E-05 (-0.2227135E-06) number of electron 49.9999987 magnetization augmentation part 2.0459274 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 908.18927011 -Hartree energ DENC = -2878.48749412 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.47884514 PAW double counting = 5719.71587472 -5658.27568617 entropy T*S EENTRO = 0.01642357 eigenvalues EBANDS = -562.63564641 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36326198 eV energy without entropy = -90.37968555 energy(sigma->0) = -90.36873650 -------------------------------------------------------------------------------------------------------- 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 -79.6363 2 -79.6354 3 -79.6936 4 -79.6599 5 -93.1190 6 -93.0652 7 -93.0387 8 -92.6985 9 -39.6731 10 -39.6370 11 -39.6141 12 -39.5770 13 -39.6286 14 -39.7177 15 -39.6196 16 -39.6099 17 -39.7158 18 -44.2096 E-fermi : -5.7429 XC(G=0): -2.6462 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2650 2.00000 2 -24.0201 2.00000 3 -23.6607 2.00000 4 -23.3280 2.00000 5 -14.0546 2.00000 6 -13.4373 2.00000 7 -12.5783 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0.140E+02 0.246E+02 0.328E+02 -.864E-03 0.828E-03 0.106E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68222 2.37081 4.77480 -0.043083 0.007399 0.014884 5.40610 4.75586 3.74826 0.046331 -0.046182 -0.032326 3.30396 3.75063 6.63701 0.038137 0.031321 0.018638 2.80214 6.35282 5.99117 -0.585794 -0.742899 0.058297 3.29613 2.43496 5.65598 0.005678 -0.009124 -0.023946 5.94553 3.31708 4.31406 0.031755 0.011046 0.013629 2.65643 5.17100 7.14888 0.016987 0.098622 -0.155306 5.30734 6.39880 3.78942 0.102598 -0.009260 -0.018061 3.24058 1.21541 6.50563 0.014829 -0.005948 -0.003669 2.13626 2.50026 4.72443 -0.010496 0.005204 -0.003807 6.65650 2.60411 3.21887 -0.038315 0.014890 0.027235 6.82888 3.54079 5.49527 0.015831 0.031903 -0.023720 1.20707 4.95833 7.37098 -0.080883 -0.003526 0.038371 3.38723 5.58461 8.37634 0.000791 -0.012055 0.051740 3.90003 6.80191 3.56298 -0.054001 0.065236 -0.074525 6.17722 6.97414 2.72191 0.028195 -0.013206 0.013987 5.77373 6.90952 5.12083 -0.022353 0.004467 -0.040796 3.39351 7.08416 6.15377 0.533793 0.572113 0.139374 ----------------------------------------------------------------------------------- total drift: 0.000687 -0.009296 -0.003301 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3632619790 eV energy without entropy= -90.3796855470 energy(sigma->0) = -90.36873650 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.971 0.005 4.213 2 1.232 2.980 0.005 4.216 3 1.234 2.979 0.005 4.217 4 1.244 2.955 0.011 4.210 5 0.671 0.957 0.307 1.935 6 0.670 0.957 0.308 1.936 7 0.673 0.961 0.299 1.932 8 0.687 0.978 0.205 1.870 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.154 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.152 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.158 0.006 0.000 0.165 -------------------------------------------------- tot 9.17 15.75 1.14 26.07 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.323 User time (sec): 160.375 System time (sec): 0.948 Elapsed time (sec): 161.684 Maximum memory used (kb): 887092. Average memory used (kb): N/A Minor page faults: 175466 Major page faults: 0 Voluntary context switches: 4914