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 06:14:46 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 0.458 0.266 0.492- 6 1.63 5 1.64 2 0.532 0.495 0.369- 6 1.64 8 1.65 3 0.306 0.350 0.701- 5 1.64 7 1.65 4 0.319 0.616 0.627- 18 0.97 7 1.67 5 0.324 0.238 0.582- 9 1.49 10 1.50 1 1.64 3 1.64 6 0.583 0.351 0.430- 11 1.48 12 1.48 1 1.63 2 1.64 7 0.259 0.504 0.736- 14 1.49 13 1.50 3 1.65 4 1.67 8 0.563 0.656 0.362- 16 1.49 17 1.49 15 1.50 2 1.65 9 0.340 0.105 0.649- 5 1.49 10 0.206 0.240 0.491- 5 1.50 11 0.640 0.270 0.321- 6 1.48 12 0.683 0.376 0.537- 6 1.48 13 0.109 0.512 0.734- 7 1.50 14 0.317 0.536 0.869- 7 1.49 15 0.436 0.725 0.325- 8 1.50 16 0.664 0.683 0.256- 8 1.49 17 0.613 0.709 0.492- 8 1.49 18 0.258 0.642 0.557- 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) 0.457800490 0.265828230 0.491534010 0.532142010 0.494552990 0.369480260 0.305851460 0.349698900 0.700661610 0.319313190 0.615535370 0.627210110 0.324342870 0.237540640 0.582264810 0.583017390 0.350948560 0.430448790 0.258517700 0.503892440 0.736031250 0.563166120 0.655945980 0.361971100 0.340146590 0.105270720 0.649315750 0.205728200 0.239840060 0.490563310 0.640490750 0.270481480 0.320594640 0.682763290 0.376290850 0.537226680 0.108819260 0.512160720 0.734409720 0.317264220 0.536046650 0.868608470 0.435712960 0.724961450 0.325146280 0.664119950 0.682721620 0.256109860 0.612758070 0.708714940 0.492447430 0.258131680 0.642086460 0.557033650 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) 0.45780049 0.26582823 0.49153401 0.53214201 0.49455299 0.36948026 0.30585146 0.34969890 0.70066161 0.31931319 0.61553537 0.62721011 0.32434287 0.23754064 0.58226481 0.58301739 0.35094856 0.43044879 0.25851770 0.50389244 0.73603125 0.56316612 0.65594598 0.36197110 0.34014659 0.10527072 0.64931575 0.20572820 0.23984006 0.49056331 0.64049075 0.27048148 0.32059464 0.68276329 0.37629085 0.53722668 0.10881926 0.51216072 0.73440972 0.31726422 0.53604665 0.86860847 0.43571296 0.72496145 0.32514628 0.66411995 0.68272162 0.25610986 0.61275807 0.70871494 0.49244743 0.25813168 0.64208646 0.55703365 position of ions in cartesian coordinates (Angst): 4.57800490 2.65828230 4.91534010 5.32142010 4.94552990 3.69480260 3.05851460 3.49698900 7.00661610 3.19313190 6.15535370 6.27210110 3.24342870 2.37540640 5.82264810 5.83017390 3.50948560 4.30448790 2.58517700 5.03892440 7.36031250 5.63166120 6.55945980 3.61971100 3.40146590 1.05270720 6.49315750 2.05728200 2.39840060 4.90563310 6.40490750 2.70481480 3.20594640 6.82763290 3.76290850 5.37226680 1.08819260 5.12160720 7.34409720 3.17264220 5.36046650 8.68608470 4.35712960 7.24961450 3.25146280 6.64119950 6.82721620 2.56109860 6.12758070 7.08714940 4.92447430 2.58131680 6.42086460 5.57033650 -------------------------------------------------------------------------------------------------------- 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 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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 1345 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) : 0.3633375E+03 (-0.1432249E+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 = 855.51468489 -Hartree energ DENC = -2650.67922630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77111860 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00638434 eigenvalues EBANDS = -274.00027786 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.33750166 eV energy without entropy = 363.33111732 energy(sigma->0) = 363.33537355 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 855 total energy-change (2. order) :-0.3635205E+03 (-0.3537767E+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 = 855.51468489 -Hartree energ DENC = -2650.67922630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77111860 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00157966 eigenvalues EBANDS = -637.51594392 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -0.18296908 eV energy without entropy = -0.18454874 energy(sigma->0) = -0.18349563 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.9580116E+02 (-0.9548776E+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 = 855.51468489 -Hartree energ DENC = -2650.67922630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77111860 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02226287 eigenvalues EBANDS = -733.33779141 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.98413336 eV energy without entropy = -96.00639623 energy(sigma->0) = -95.99155432 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4261347E+01 (-0.4249848E+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 = 855.51468489 -Hartree energ DENC = -2650.67922630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77111860 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02673220 eigenvalues EBANDS = -737.60360772 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24548035 eV energy without entropy = -100.27221254 energy(sigma->0) = -100.25439108 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8432913E-01 (-0.8429640E-01) number of electron 50.0000000 magnetization augmentation part 2.6693909 magnetization Broyden mixing: rms(total) = 0.22172E+01 rms(broyden)= 0.22162E+01 rms(prec ) = 0.27295E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.51468489 -Hartree energ DENC = -2650.67922630 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.77111860 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02633855 eigenvalues EBANDS = -737.68754321 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32980948 eV energy without entropy = -100.35614803 energy(sigma->0) = -100.33858900 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8614194E+01 (-0.3104042E+01) number of electron 49.9999999 magnetization augmentation part 2.1061209 magnetization Broyden mixing: rms(total) = 0.11686E+01 rms(broyden)= 0.11683E+01 rms(prec ) = 0.13034E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1646 1.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.51468489 -Hartree energ DENC = -2753.89264401 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.52731111 PAW double counting = 3097.67430322 -3036.08034002 entropy T*S EENTRO = 0.02846973 eigenvalues EBANDS = -631.12255132 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71561520 eV energy without entropy = -91.74408493 energy(sigma->0) = -91.72510511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8360270E+00 (-0.1806414E+00) number of electron 49.9999999 magnetization augmentation part 2.0191587 magnetization Broyden mixing: rms(total) = 0.48429E+00 rms(broyden)= 0.48423E+00 rms(prec ) = 0.59294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2586 1.1378 1.3795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.51468489 -Hartree energ DENC = -2780.25731864 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.61873790 PAW double counting = 4711.29955001 -4649.80946613 entropy T*S EENTRO = 0.02508352 eigenvalues EBANDS = -605.90601090 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87958815 eV energy without entropy = -90.90467167 energy(sigma->0) = -90.88794933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3945724E+00 (-0.5662319E-01) number of electron 50.0000000 magnetization augmentation part 2.0423134 magnetization Broyden mixing: rms(total) = 0.16921E+00 rms(broyden)= 0.16919E+00 rms(prec ) = 0.23339E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4641 2.1888 1.1017 1.1017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.51468489 -Hartree energ DENC = -2795.46268737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.86301193 PAW double counting = 5418.44655825 -5356.95736015 entropy T*S EENTRO = 0.02303740 eigenvalues EBANDS = -591.54741190 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48501574 eV energy without entropy = -90.50805315 energy(sigma->0) = -90.49269488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9498093E-01 (-0.1331860E-01) number of electron 49.9999999 magnetization augmentation part 2.0456087 magnetization Broyden mixing: rms(total) = 0.43728E-01 rms(broyden)= 0.43707E-01 rms(prec ) = 0.89937E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5259 2.3998 1.1062 1.1062 1.4914 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.51468489 -Hartree energ DENC = -2811.76466647 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.90298946 PAW double counting = 5718.14808229 -5656.71426965 entropy T*S EENTRO = 0.02178523 eigenvalues EBANDS = -576.13379175 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39003481 eV energy without entropy = -90.41182004 energy(sigma->0) = -90.39729655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7636446E-02 (-0.5343242E-02) number of electron 49.9999999 magnetization augmentation part 2.0347622 magnetization Broyden mixing: rms(total) = 0.34799E-01 rms(broyden)= 0.34783E-01 rms(prec ) = 0.59195E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5142 2.2034 2.2034 0.9205 1.1219 1.1219 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.51468489 -Hartree energ DENC = -2820.80980554 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28712922 PAW double counting = 5758.06916799 -5696.65022719 entropy T*S EENTRO = 0.02038391 eigenvalues EBANDS = -567.44888283 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38239836 eV energy without entropy = -90.40278227 energy(sigma->0) = -90.38919300 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.4177589E-02 (-0.9576576E-03) number of electron 49.9999999 magnetization augmentation part 2.0388087 magnetization Broyden mixing: rms(total) = 0.12330E-01 rms(broyden)= 0.12325E-01 rms(prec ) = 0.33828E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5352 2.6365 2.1046 1.0613 1.0613 1.1739 1.1739 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.51468489 -Hartree energ DENC = -2821.47988747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20938303 PAW double counting = 5698.04556907 -5636.59010805 entropy T*S EENTRO = 0.02051370 eigenvalues EBANDS = -566.74188231 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38657595 eV energy without entropy = -90.40708965 energy(sigma->0) = -90.39341385 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3397864E-02 (-0.6235107E-03) number of electron 49.9999999 magnetization augmentation part 2.0411290 magnetization Broyden mixing: rms(total) = 0.13601E-01 rms(broyden)= 0.13595E-01 rms(prec ) = 0.24760E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5518 2.7196 2.7196 1.1784 1.1784 0.9768 1.0447 1.0447 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.51468489 -Hartree energ DENC = -2824.35881453 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29848895 PAW double counting = 5700.70995073 -5639.24387379 entropy T*S EENTRO = 0.02017781 eigenvalues EBANDS = -563.96573907 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38997382 eV energy without entropy = -90.41015163 energy(sigma->0) = -90.39669976 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 917 total energy-change (2. order) :-0.3411813E-02 (-0.1883081E-03) number of electron 49.9999999 magnetization augmentation part 2.0397156 magnetization Broyden mixing: rms(total) = 0.86019E-02 rms(broyden)= 0.85998E-02 rms(prec ) = 0.15454E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6428 3.3720 2.3893 2.1463 0.9408 1.0890 1.0890 1.0581 1.0581 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.51468489 -Hartree energ DENC = -2825.50706179 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29450517 PAW double counting = 5685.37853891 -5623.90741067 entropy T*S EENTRO = 0.01960998 eigenvalues EBANDS = -562.82140331 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39338563 eV energy without entropy = -90.41299561 energy(sigma->0) = -90.39992229 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3401718E-02 (-0.1430172E-03) number of electron 49.9999999 magnetization augmentation part 2.0382315 magnetization Broyden mixing: rms(total) = 0.67426E-02 rms(broyden)= 0.67403E-02 rms(prec ) = 0.10102E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7116 4.3362 2.4207 2.4207 1.1587 1.1587 1.0889 0.9006 0.9598 0.9598 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.51468489 -Hartree energ DENC = -2826.93783360 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33921987 PAW double counting = 5701.14876467 -5639.67787367 entropy T*S EENTRO = 0.01923017 eigenvalues EBANDS = -561.43813086 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39678735 eV energy without entropy = -90.41601751 energy(sigma->0) = -90.40319740 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2070929E-02 (-0.2673101E-04) number of electron 49.9999999 magnetization augmentation part 2.0380879 magnetization Broyden mixing: rms(total) = 0.42277E-02 rms(broyden)= 0.42274E-02 rms(prec ) = 0.65236E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8172 5.3650 2.6772 2.3343 1.0819 1.0819 1.3968 1.1319 1.1319 0.9228 1.0479 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.51468489 -Hartree energ DENC = -2827.30267421 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34165737 PAW double counting = 5698.01367592 -5636.54375817 entropy T*S EENTRO = 0.01921423 eigenvalues EBANDS = -561.07680949 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39885828 eV energy without entropy = -90.41807251 energy(sigma->0) = -90.40526302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1765902E-02 (-0.7514705E-04) number of electron 49.9999999 magnetization augmentation part 2.0397310 magnetization Broyden mixing: rms(total) = 0.34603E-02 rms(broyden)= 0.34564E-02 rms(prec ) = 0.48236E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8198 5.9011 2.7669 2.3912 1.6983 1.0630 1.0630 1.1659 1.1659 1.0428 0.8800 0.8800 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.51468489 -Hartree energ DENC = -2827.24009235 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32664901 PAW double counting = 5692.98082355 -5631.50857899 entropy T*S EENTRO = 0.01935575 eigenvalues EBANDS = -561.12861723 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40062418 eV energy without entropy = -90.41997993 energy(sigma->0) = -90.40707610 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.5851209E-03 (-0.9775487E-05) number of electron 49.9999999 magnetization augmentation part 2.0393681 magnetization Broyden mixing: rms(total) = 0.23367E-02 rms(broyden)= 0.23365E-02 rms(prec ) = 0.31034E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8136 6.0796 2.7935 2.3441 1.8630 1.1223 1.1223 1.2808 1.2808 1.0216 1.0216 0.9165 0.9165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.51468489 -Hartree energ DENC = -2827.29319168 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32789702 PAW double counting = 5695.40032935 -5633.92954381 entropy T*S EENTRO = 0.01926986 eigenvalues EBANDS = -561.07580612 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40120930 eV energy without entropy = -90.42047916 energy(sigma->0) = -90.40763259 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.4655237E-03 (-0.2005114E-04) number of electron 49.9999999 magnetization augmentation part 2.0388387 magnetization Broyden mixing: rms(total) = 0.13267E-02 rms(broyden)= 0.13239E-02 rms(prec ) = 0.18268E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9228 6.9508 3.6714 2.5794 2.1074 1.1150 1.1150 1.3456 0.9146 0.9660 1.0815 1.0815 1.0345 1.0345 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.51468489 -Hartree energ DENC = -2827.29369637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32686486 PAW double counting = 5697.44044331 -5635.96991041 entropy T*S EENTRO = 0.01915554 eigenvalues EBANDS = -561.07436783 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40167483 eV energy without entropy = -90.42083036 energy(sigma->0) = -90.40806000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.1613221E-03 (-0.2094554E-05) number of electron 49.9999999 magnetization augmentation part 2.0389099 magnetization Broyden mixing: rms(total) = 0.75906E-03 rms(broyden)= 0.75901E-03 rms(prec ) = 0.10154E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9308 7.1826 3.8937 2.4592 2.3995 1.6596 1.1556 1.1556 1.0885 1.0885 1.1009 1.1009 0.9956 0.8928 0.8587 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.51468489 -Hartree energ DENC = -2827.27537143 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32563632 PAW double counting = 5697.41733458 -5635.94678235 entropy T*S EENTRO = 0.01920291 eigenvalues EBANDS = -561.09169226 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40183615 eV energy without entropy = -90.42103905 energy(sigma->0) = -90.40823712 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 581 total energy-change (2. order) :-0.8805670E-04 (-0.3011179E-05) number of electron 49.9999999 magnetization augmentation part 2.0390404 magnetization Broyden mixing: rms(total) = 0.36782E-03 rms(broyden)= 0.36650E-03 rms(prec ) = 0.50326E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9248 7.4106 4.2149 2.5130 2.5130 1.1218 1.1218 1.6002 1.0713 1.0713 1.2290 1.1302 1.1302 0.9569 0.8936 0.8936 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.51468489 -Hartree energ DENC = -2827.25958633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32475772 PAW double counting = 5696.87108668 -5635.40021347 entropy T*S EENTRO = 0.01923313 eigenvalues EBANDS = -561.10703803 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40192420 eV energy without entropy = -90.42115734 energy(sigma->0) = -90.40833525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.3602258E-04 (-0.3245910E-06) number of electron 49.9999999 magnetization augmentation part 2.0390145 magnetization Broyden mixing: rms(total) = 0.16714E-03 rms(broyden)= 0.16709E-03 rms(prec ) = 0.23576E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9894 7.7855 4.6550 2.7904 2.4011 2.1168 1.6382 1.1552 1.1552 1.0886 1.0886 1.1116 1.1116 0.9892 0.9892 0.8774 0.8774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.51468489 -Hartree energ DENC = -2827.25612262 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32478278 PAW double counting = 5696.72245479 -5635.25162318 entropy T*S EENTRO = 0.01920707 eigenvalues EBANDS = -561.11049515 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40196023 eV energy without entropy = -90.42116729 energy(sigma->0) = -90.40836258 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.2046155E-04 (-0.5034003E-06) number of electron 49.9999999 magnetization augmentation part 2.0389809 magnetization Broyden mixing: rms(total) = 0.25442E-03 rms(broyden)= 0.25425E-03 rms(prec ) = 0.31685E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9333 7.7865 4.8473 2.8847 2.4584 2.0552 1.1005 1.1005 1.4736 1.0645 1.0645 1.1586 1.1586 0.9427 0.9427 1.0200 0.9036 0.9036 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.51468489 -Hartree energ DENC = -2827.26038716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32518027 PAW double counting = 5696.64875611 -5635.17790030 entropy T*S EENTRO = 0.01919018 eigenvalues EBANDS = -561.10665586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40198069 eV energy without entropy = -90.42117086 energy(sigma->0) = -90.40837741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.2680822E-05 (-0.6840152E-07) number of electron 49.9999999 magnetization augmentation part 2.0389809 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 855.51468489 -Hartree energ DENC = -2827.25818904 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32506159 PAW double counting = 5696.56633899 -5635.09545585 entropy T*S EENTRO = 0.01920325 eigenvalues EBANDS = -561.10877839 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40198337 eV energy without entropy = -90.42118662 energy(sigma->0) = -90.40838445 -------------------------------------------------------------------------------------------------------- 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 -79.6842 2 -79.5976 3 -79.6345 4 -79.6676 5 -93.1002 6 -93.0418 7 -93.0607 8 -92.6409 9 -39.5858 10 -39.5678 11 -39.6087 12 -39.6402 13 -39.6658 14 -39.6537 15 -39.5988 16 -39.6028 17 -39.5755 18 -44.0359 E-fermi : -5.7639 XC(G=0): -2.6699 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2031 2.00000 2 -23.9813 2.00000 3 -23.6339 2.00000 4 -23.3232 2.00000 5 -14.0829 2.00000 6 -13.2988 2.00000 7 -12.4910 2.00000 8 -11.5157 2.00000 9 -10.4577 2.00000 10 -9.8796 2.00000 11 -9.4314 2.00000 12 -9.1743 2.00000 13 -9.0002 2.00000 14 -8.7491 2.00000 15 -8.2430 2.00000 16 -8.0544 2.00000 17 -7.8502 2.00000 18 -7.6225 2.00000 19 -7.2473 2.00000 20 -6.8060 2.00000 21 -6.6683 2.00000 22 -6.3958 2.00007 23 -6.3883 2.00009 24 -6.1239 2.02884 25 -5.9191 1.96750 26 -0.1106 0.00000 27 0.2090 0.00000 28 0.5957 0.00000 29 0.6519 0.00000 30 0.6670 0.00000 31 1.1098 0.00000 32 1.4697 0.00000 33 1.5523 0.00000 34 1.6460 0.00000 35 1.6631 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2035 2.00000 2 -23.9819 2.00000 3 -23.6343 2.00000 4 -23.3237 2.00000 5 -14.0832 2.00000 6 -13.2991 2.00000 7 -12.4914 2.00000 8 -11.5163 2.00000 9 -10.4565 2.00000 10 -9.8809 2.00000 11 -9.4331 2.00000 12 -9.1739 2.00000 13 -8.9998 2.00000 14 -8.7500 2.00000 15 -8.2437 2.00000 16 -8.0547 2.00000 17 -7.8509 2.00000 18 -7.6224 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-.233E+02 0.868E+01 -.689E+01 -.283E-02 0.807E-05 -.502E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.57800 2.65828 4.91534 -0.083678 -0.034910 0.059729 5.32142 4.94553 3.69480 0.018888 -0.207406 0.026492 3.05851 3.49699 7.00662 -0.065931 0.235738 -0.000929 3.19313 6.15535 6.27210 -0.097875 -0.322184 0.354201 3.24343 2.37541 5.82265 -0.077876 -0.113012 -0.073625 5.83017 3.50949 4.30449 -0.069613 0.082468 -0.048404 2.58518 5.03892 7.36031 0.109991 0.108182 -0.158458 5.63166 6.55946 3.61971 -0.194610 0.225661 0.031799 3.40147 1.05271 6.49316 -0.002683 0.093673 -0.068720 2.05728 2.39840 4.90563 0.099666 0.003901 0.098235 6.40491 2.70481 3.20595 0.057123 -0.079424 -0.118890 6.82763 3.76291 5.37227 0.092223 0.023289 0.133370 1.08819 5.12161 7.34410 0.116953 -0.049320 0.008705 3.17264 5.36047 8.68608 -0.025803 0.007467 -0.057025 4.35713 7.24961 3.25146 0.045794 -0.018858 0.031643 6.64120 6.82722 2.56110 0.089614 0.012086 -0.071071 6.12758 7.08715 4.92447 0.024919 -0.036568 -0.006312 2.58132 6.42086 5.57034 -0.037101 0.069218 -0.140741 ----------------------------------------------------------------------------------- total drift: 0.010052 -0.001543 0.014358 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4019833691 eV energy without entropy= -90.4211866211 energy(sigma->0) = -90.40838445 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.985 0.004 4.222 2 1.235 2.974 0.005 4.214 3 1.237 2.970 0.005 4.212 4 1.247 2.936 0.011 4.194 5 0.669 0.953 0.308 1.930 6 0.670 0.965 0.314 1.949 7 0.674 0.950 0.288 1.912 8 0.687 0.980 0.205 1.873 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.153 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.151 0.001 0.000 0.152 14 0.152 0.001 0.000 0.153 15 0.151 0.001 0.000 0.151 16 0.152 0.001 0.000 0.152 17 0.150 0.001 0.000 0.151 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.17 15.72 1.14 26.04 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. 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): 161.988 User time (sec): 161.161 System time (sec): 0.828 Elapsed time (sec): 162.153 Maximum memory used (kb): 892572. Average memory used (kb): N/A Minor page faults: 128042 Major page faults: 0 Voluntary context switches: 3528