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 06:23:15 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 0.457 0.266 0.491- 6 1.63 5 1.64 2 0.532 0.495 0.369- 6 1.64 8 1.65 3 0.306 0.350 0.700- 5 1.63 7 1.66 4 0.318 0.616 0.629- 18 0.98 7 1.68 5 0.324 0.238 0.582- 9 1.49 10 1.50 3 1.63 1 1.64 6 0.582 0.351 0.430- 11 1.48 12 1.49 1 1.63 2 1.64 7 0.257 0.504 0.737- 14 1.48 13 1.49 3 1.66 4 1.68 8 0.564 0.656 0.362- 17 1.49 16 1.49 15 1.49 2 1.65 9 0.340 0.106 0.650- 5 1.49 10 0.206 0.240 0.490- 5 1.50 11 0.641 0.271 0.321- 6 1.48 12 0.683 0.376 0.537- 6 1.49 13 0.108 0.511 0.736- 7 1.49 14 0.317 0.537 0.869- 7 1.48 15 0.437 0.724 0.326- 8 1.49 16 0.665 0.683 0.255- 8 1.49 17 0.614 0.709 0.492- 8 1.49 18 0.258 0.640 0.555- 4 0.98 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) 0.457481440 0.266401530 0.490831740 0.532247880 0.494804970 0.369288860 0.305543040 0.349911690 0.700192500 0.318042140 0.616246010 0.628796570 0.324185980 0.237996960 0.582473220 0.582443820 0.351351530 0.430098240 0.257375470 0.503882900 0.737271670 0.564162550 0.656289650 0.361852520 0.340345200 0.105550030 0.649528620 0.206073610 0.239764910 0.490198770 0.640887790 0.270657660 0.320888190 0.682591520 0.376204360 0.536942910 0.108207680 0.511166030 0.735985370 0.316998980 0.536520230 0.868755210 0.436605330 0.724453780 0.325556720 0.664951160 0.682893780 0.255407810 0.613592540 0.708873970 0.491790010 0.258350090 0.639548070 0.555198790 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) 0.45748144 0.26640153 0.49083174 0.53224788 0.49480497 0.36928886 0.30554304 0.34991169 0.70019250 0.31804214 0.61624601 0.62879657 0.32418598 0.23799696 0.58247322 0.58244382 0.35135153 0.43009824 0.25737547 0.50388290 0.73727167 0.56416255 0.65628965 0.36185252 0.34034520 0.10555003 0.64952862 0.20607361 0.23976491 0.49019877 0.64088779 0.27065766 0.32088819 0.68259152 0.37620436 0.53694291 0.10820768 0.51116603 0.73598537 0.31699898 0.53652023 0.86875521 0.43660533 0.72445378 0.32555672 0.66495116 0.68289378 0.25540781 0.61359254 0.70887397 0.49179001 0.25835009 0.63954807 0.55519879 position of ions in cartesian coordinates (Angst): 4.57481440 2.66401530 4.90831740 5.32247880 4.94804970 3.69288860 3.05543040 3.49911690 7.00192500 3.18042140 6.16246010 6.28796570 3.24185980 2.37996960 5.82473220 5.82443820 3.51351530 4.30098240 2.57375470 5.03882900 7.37271670 5.64162550 6.56289650 3.61852520 3.40345200 1.05550030 6.49528620 2.06073610 2.39764910 4.90198770 6.40887790 2.70657660 3.20888190 6.82591520 3.76204360 5.36942910 1.08207680 5.11166030 7.35985370 3.16998980 5.36520230 8.68755210 4.36605330 7.24453780 3.25556720 6.64951160 6.82893780 2.55407810 6.13592540 7.08873970 4.91790010 2.58350090 6.39548070 5.55198790 -------------------------------------------------------------------------------------------------------- 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 1344 Maximum index for augmentation-charges 4060 (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) : 0.3632182E+03 (-0.1432199E+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 = 852.92470318 -Hartree energ DENC = -2648.18819160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76751646 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00712177 eigenvalues EBANDS = -274.01779865 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.21816915 eV energy without entropy = 363.21104738 energy(sigma->0) = 363.21579522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3634348E+03 (-0.3537392E+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 = 852.92470318 -Hartree energ DENC = -2648.18819160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76751646 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00172226 eigenvalues EBANDS = -637.44718921 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -0.21662092 eV energy without entropy = -0.21834318 energy(sigma->0) = -0.21719501 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.9583333E+02 (-0.9551863E+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 = 852.92470318 -Hartree energ DENC = -2648.18819160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76751646 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02133556 eigenvalues EBANDS = -733.30013201 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.04995042 eV energy without entropy = -96.07128598 energy(sigma->0) = -96.05706227 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4199775E+01 (-0.4188697E+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 = 852.92470318 -Hartree energ DENC = -2648.18819160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76751646 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02504973 eigenvalues EBANDS = -737.50362152 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.24972576 eV energy without entropy = -100.27477549 energy(sigma->0) = -100.25807567 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8282788E-01 (-0.8279797E-01) number of electron 50.0000026 magnetization augmentation part 2.6676250 magnetization Broyden mixing: rms(total) = 0.22191E+01 rms(broyden)= 0.22181E+01 rms(prec ) = 0.27313E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.92470318 -Hartree energ DENC = -2648.18819160 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.76751646 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02467831 eigenvalues EBANDS = -737.58607798 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.33255364 eV energy without entropy = -100.35723195 energy(sigma->0) = -100.34077974 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) : 0.8615123E+01 (-0.3101415E+01) number of electron 50.0000020 magnetization augmentation part 2.1044095 magnetization Broyden mixing: rms(total) = 0.11694E+01 rms(broyden)= 0.11690E+01 rms(prec ) = 0.13042E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1657 1.1657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.92470318 -Hartree energ DENC = -2751.41318868 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.52423057 PAW double counting = 3100.71223718 -3039.11856614 entropy T*S EENTRO = 0.02683204 eigenvalues EBANDS = -631.00883037 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71743103 eV energy without entropy = -91.74426307 energy(sigma->0) = -91.72637504 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8391093E+00 (-0.1805724E+00) number of electron 50.0000020 magnetization augmentation part 2.0174478 magnetization Broyden mixing: rms(total) = 0.48494E+00 rms(broyden)= 0.48487E+00 rms(prec ) = 0.59368E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2601 1.1373 1.3830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.92470318 -Hartree energ DENC = -2777.80136925 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.61701765 PAW double counting = 4718.34441946 -4656.85522487 entropy T*S EENTRO = 0.02236054 eigenvalues EBANDS = -605.76537965 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.87832174 eV energy without entropy = -90.90068228 energy(sigma->0) = -90.88577525 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3965981E+00 (-0.5702247E-01) number of electron 50.0000021 magnetization augmentation part 2.0409687 magnetization Broyden mixing: rms(total) = 0.16886E+00 rms(broyden)= 0.16884E+00 rms(prec ) = 0.23293E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 2.1933 1.1017 1.1017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.92470318 -Hartree energ DENC = -2792.99508051 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.86306588 PAW double counting = 5429.72547760 -5368.23689285 entropy T*S EENTRO = 0.02062288 eigenvalues EBANDS = -591.41877104 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48172366 eV energy without entropy = -90.50234654 energy(sigma->0) = -90.48859796 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.9443118E-01 (-0.1366085E-01) number of electron 50.0000021 magnetization augmentation part 2.0441386 magnetization Broyden mixing: rms(total) = 0.44006E-01 rms(broyden)= 0.43983E-01 rms(prec ) = 0.90177E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5280 2.3928 1.1058 1.1058 1.5075 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.92470318 -Hartree energ DENC = -2809.33887829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.90585959 PAW double counting = 5732.44435689 -5671.01175540 entropy T*S EENTRO = 0.01940986 eigenvalues EBANDS = -575.96613952 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38729249 eV energy without entropy = -90.40670234 energy(sigma->0) = -90.39376244 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7698186E-02 (-0.5523474E-02) number of electron 50.0000021 magnetization augmentation part 2.0327385 magnetization Broyden mixing: rms(total) = 0.34902E-01 rms(broyden)= 0.34885E-01 rms(prec ) = 0.58755E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5158 2.2290 2.2290 0.9014 1.1097 1.1097 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.92470318 -Hartree energ DENC = -2818.63458095 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29785761 PAW double counting = 5771.83385327 -5710.41568251 entropy T*S EENTRO = 0.01783837 eigenvalues EBANDS = -567.03873448 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37959430 eV energy without entropy = -90.39743268 energy(sigma->0) = -90.38554043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3669472E-02 (-0.8423272E-03) number of electron 50.0000021 magnetization augmentation part 2.0355302 magnetization Broyden mixing: rms(total) = 0.14702E-01 rms(broyden)= 0.14700E-01 rms(prec ) = 0.35258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5342 2.6366 1.9807 1.0574 1.1025 1.2140 1.2140 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.92470318 -Hartree energ DENC = -2819.28483230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22922646 PAW double counting = 5715.96693101 -5654.51460473 entropy T*S EENTRO = 0.01786094 eigenvalues EBANDS = -566.35769953 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38326377 eV energy without entropy = -90.40112471 energy(sigma->0) = -90.38921742 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 618 total energy-change (2. order) :-0.4149923E-02 (-0.9027711E-03) number of electron 50.0000021 magnetization augmentation part 2.0402440 magnetization Broyden mixing: rms(total) = 0.15235E-01 rms(broyden)= 0.15223E-01 rms(prec ) = 0.26080E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5418 2.6955 2.6955 1.1627 1.1627 0.9782 1.0490 1.0490 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.92470318 -Hartree energ DENC = -2821.89879414 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.30105926 PAW double counting = 5712.35859317 -5650.89034113 entropy T*S EENTRO = 0.01776991 eigenvalues EBANDS = -563.83555515 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.38741370 eV energy without entropy = -90.40518361 energy(sigma->0) = -90.39333700 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 917 total energy-change (2. order) :-0.2713545E-02 (-0.2139785E-03) number of electron 50.0000021 magnetization augmentation part 2.0385876 magnetization Broyden mixing: rms(total) = 0.88248E-02 rms(broyden)= 0.88227E-02 rms(prec ) = 0.16209E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6387 3.3676 2.4877 2.0298 0.9284 1.0881 1.0881 1.0601 1.0601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.92470318 -Hartree energ DENC = -2822.85716128 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.29053726 PAW double counting = 5694.91731303 -5633.44637202 entropy T*S EENTRO = 0.01732336 eigenvalues EBANDS = -562.87162196 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39012724 eV energy without entropy = -90.40745060 energy(sigma->0) = -90.39590169 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.3493242E-02 (-0.1726246E-03) number of electron 50.0000021 magnetization augmentation part 2.0367889 magnetization Broyden mixing: rms(total) = 0.67235E-02 rms(broyden)= 0.67200E-02 rms(prec ) = 0.10284E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6875 4.2480 2.4186 2.4186 1.1363 1.1363 1.0700 0.8654 0.9471 0.9471 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.92470318 -Hartree energ DENC = -2824.39570653 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33579093 PAW double counting = 5710.31484917 -5648.84517642 entropy T*S EENTRO = 0.01699591 eigenvalues EBANDS = -561.38022792 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39362048 eV energy without entropy = -90.41061639 energy(sigma->0) = -90.39928579 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.2365613E-02 (-0.3844894E-04) number of electron 50.0000021 magnetization augmentation part 2.0360809 magnetization Broyden mixing: rms(total) = 0.57141E-02 rms(broyden)= 0.57135E-02 rms(prec ) = 0.81206E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7567 5.1627 2.5864 2.4074 1.0314 1.0314 1.3238 1.1064 1.1064 0.9058 0.9058 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.92470318 -Hartree energ DENC = -2824.88691150 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34587803 PAW double counting = 5713.11480371 -5651.64760322 entropy T*S EENTRO = 0.01695904 eigenvalues EBANDS = -560.89896654 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39598610 eV energy without entropy = -90.41294513 energy(sigma->0) = -90.40163911 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1390911E-02 (-0.5644628E-04) number of electron 50.0000021 magnetization augmentation part 2.0376054 magnetization Broyden mixing: rms(total) = 0.17597E-02 rms(broyden)= 0.17541E-02 rms(prec ) = 0.32791E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8221 5.9738 2.8076 2.4455 1.7508 1.0329 1.0329 1.1188 1.1188 0.9474 0.9074 0.9074 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.92470318 -Hartree energ DENC = -2824.82096243 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33178752 PAW double counting = 5707.68086747 -5646.21052332 entropy T*S EENTRO = 0.01708118 eigenvalues EBANDS = -560.95548181 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39737701 eV energy without entropy = -90.41445819 energy(sigma->0) = -90.40307073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9773937E-03 (-0.1535658E-04) number of electron 50.0000021 magnetization augmentation part 2.0379471 magnetization Broyden mixing: rms(total) = 0.30363E-02 rms(broyden)= 0.30359E-02 rms(prec ) = 0.38477E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8423 6.1673 2.9564 2.3099 2.3099 1.0495 1.0495 1.3136 1.1379 1.1379 0.8695 0.9032 0.9032 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.92470318 -Hartree energ DENC = -2824.78869894 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32556230 PAW double counting = 5707.09928994 -5645.62851565 entropy T*S EENTRO = 0.01706719 eigenvalues EBANDS = -560.98291361 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39835440 eV energy without entropy = -90.41542159 energy(sigma->0) = -90.40404346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.5299513E-03 (-0.8700147E-05) number of electron 50.0000021 magnetization augmentation part 2.0381021 magnetization Broyden mixing: rms(total) = 0.17919E-02 rms(broyden)= 0.17916E-02 rms(prec ) = 0.23153E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9238 6.8397 3.7433 2.5825 2.2276 1.6556 1.0618 1.0618 1.0929 1.0929 0.9408 0.9408 0.9041 0.8659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.92470318 -Hartree energ DENC = -2824.73751651 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32109663 PAW double counting = 5708.30877369 -5646.83714351 entropy T*S EENTRO = 0.01699740 eigenvalues EBANDS = -561.03094642 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39888435 eV energy without entropy = -90.41588175 energy(sigma->0) = -90.40455015 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.1102116E-03 (-0.8137452E-05) number of electron 50.0000021 magnetization augmentation part 2.0374327 magnetization Broyden mixing: rms(total) = 0.91167E-03 rms(broyden)= 0.90999E-03 rms(prec ) = 0.11669E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9084 7.2636 3.9143 2.5943 2.3526 1.5857 1.0715 1.0715 1.0400 1.0400 1.0819 1.0819 0.9405 0.9124 0.7678 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.92470318 -Hartree energ DENC = -2824.80832601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32574331 PAW double counting = 5710.77687288 -5649.30662446 entropy T*S EENTRO = 0.01698215 eigenvalues EBANDS = -560.96349682 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39899456 eV energy without entropy = -90.41597672 energy(sigma->0) = -90.40465528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.5283746E-04 (-0.8725692E-06) number of electron 50.0000021 magnetization augmentation part 2.0374431 magnetization Broyden mixing: rms(total) = 0.50282E-03 rms(broyden)= 0.50273E-03 rms(prec ) = 0.64419E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9196 7.4135 4.1042 2.5306 2.5306 1.8046 1.1040 1.1040 1.2051 1.1608 1.1608 1.0300 1.0300 0.9485 0.8333 0.8333 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.92470318 -Hartree energ DENC = -2824.78785526 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32477127 PAW double counting = 5710.20529294 -5648.73490503 entropy T*S EENTRO = 0.01701257 eigenvalues EBANDS = -560.98321827 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39904740 eV energy without entropy = -90.41605997 energy(sigma->0) = -90.40471826 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.5663881E-04 (-0.1561900E-05) number of electron 50.0000021 magnetization augmentation part 2.0374412 magnetization Broyden mixing: rms(total) = 0.34986E-03 rms(broyden)= 0.34936E-03 rms(prec ) = 0.44977E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9773 7.6967 4.6028 2.6732 2.6732 2.0952 1.5763 1.2030 1.2030 1.0822 1.0822 1.1158 1.1158 0.9326 0.9326 0.8602 0.7924 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.92470318 -Hartree energ DENC = -2824.78446266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32492337 PAW double counting = 5709.56823152 -5648.09787756 entropy T*S EENTRO = 0.01702969 eigenvalues EBANDS = -560.98680278 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39910404 eV energy without entropy = -90.41613373 energy(sigma->0) = -90.40478060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.1306383E-04 (-0.2206755E-06) number of electron 50.0000021 magnetization augmentation part 2.0374425 magnetization Broyden mixing: rms(total) = 0.20025E-03 rms(broyden)= 0.20022E-03 rms(prec ) = 0.24164E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9664 7.7772 4.8240 2.8437 2.4516 2.4516 1.7211 1.2052 1.2052 1.1051 1.1051 1.1089 1.1089 0.9869 0.9869 0.8873 0.8873 0.7728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.92470318 -Hartree energ DENC = -2824.78837475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32515744 PAW double counting = 5709.62534975 -5648.15498372 entropy T*S EENTRO = 0.01700481 eigenvalues EBANDS = -560.98312501 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39911710 eV energy without entropy = -90.41612192 energy(sigma->0) = -90.40478538 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3232850E-05 (-0.2224716E-06) number of electron 50.0000021 magnetization augmentation part 2.0374425 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 852.92470318 -Hartree energ DENC = -2824.78579993 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32501438 PAW double counting = 5709.42230475 -5647.95187586 entropy T*S EENTRO = 0.01699773 eigenvalues EBANDS = -560.98561578 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39912034 eV energy without entropy = -90.41611807 energy(sigma->0) = -90.40478625 -------------------------------------------------------------------------------------------------------- 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 -79.6566 2 -79.5934 3 -79.6599 4 -79.6614 5 -93.0888 6 -92.9967 7 -93.0886 8 -92.6465 9 -39.5614 10 -39.5468 11 -39.5647 12 -39.5724 13 -39.7429 14 -39.7251 15 -39.6176 16 -39.6069 17 -39.6222 18 -43.9370 E-fermi : -5.7370 XC(G=0): -2.6713 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1820 2.00000 2 -23.9557 2.00000 3 -23.6358 2.00000 4 -23.3173 2.00000 5 -14.0753 2.00000 6 -13.3088 2.00000 7 -12.4839 2.00000 8 -11.5093 2.00000 9 -10.4528 2.00000 10 -9.8862 2.00000 11 -9.4246 2.00000 12 -9.1688 2.00000 13 -9.0054 2.00000 14 -8.7414 2.00000 15 -8.2494 2.00000 16 -8.0517 2.00000 17 -7.8478 2.00000 18 -7.6342 2.00000 19 -7.2474 2.00000 20 -6.7934 2.00000 21 -6.6669 2.00000 22 -6.4275 2.00001 23 -6.3919 2.00004 24 -6.1263 2.01893 25 -5.8963 1.97834 26 -0.1268 0.00000 27 0.2116 0.00000 28 0.5915 0.00000 29 0.6483 0.00000 30 0.6682 0.00000 31 1.1045 0.00000 32 1.4790 0.00000 33 1.5575 0.00000 34 1.6516 0.00000 35 1.6554 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1824 2.00000 2 -23.9564 2.00000 3 -23.6362 2.00000 4 -23.3178 2.00000 5 -14.0755 2.00000 6 -13.3092 2.00000 7 -12.4844 2.00000 8 -11.5100 2.00000 9 -10.4517 2.00000 10 -9.8875 2.00000 11 -9.4263 2.00000 12 -9.1684 2.00000 13 -9.0050 2.00000 14 -8.7423 2.00000 15 -8.2500 2.00000 16 -8.0521 2.00000 17 -7.8485 2.00000 18 -7.6342 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-.216E+02 0.639E+01 -.804E+01 -.228E-02 -.555E-04 -.376E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.57481 2.66402 4.90832 -0.241450 -0.098320 0.164294 5.32248 4.94805 3.69289 0.007801 -0.046407 -0.013621 3.05543 3.49912 7.00192 -0.131582 0.426402 0.171410 3.18042 6.16246 6.28797 -0.352965 -0.248832 0.107937 3.24186 2.37997 5.82473 0.015516 -0.249127 -0.252866 5.82444 3.51352 4.30098 0.119797 0.010969 0.001653 2.57375 5.03883 7.37272 0.266322 0.061817 -0.361790 5.64163 6.56290 3.61853 -0.195017 0.098688 -0.075212 3.40345 1.05550 6.49529 -0.000248 0.125560 -0.082377 2.06074 2.39765 4.90199 0.078571 0.005815 0.109736 6.40888 2.70658 3.20888 0.039341 -0.076342 -0.136089 6.82592 3.76204 5.36943 0.063406 0.032185 0.117723 1.08208 5.11166 7.35985 0.028167 -0.051644 0.018859 3.16999 5.36520 8.68755 -0.005906 0.004238 0.031756 4.36605 7.24454 3.25557 -0.004098 0.036927 0.008024 6.64951 6.82894 2.55408 0.059112 0.003453 -0.031720 6.13593 7.08874 4.91790 0.066720 -0.008583 0.079114 2.58350 6.39548 5.55199 0.186510 -0.026800 0.143168 ----------------------------------------------------------------------------------- total drift: 0.006812 -0.001339 0.010914 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3991203374 eV energy without entropy= -90.4161180677 energy(sigma->0) = -90.40478625 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.986 0.004 4.222 2 1.235 2.974 0.005 4.214 3 1.237 2.971 0.005 4.213 4 1.247 2.930 0.010 4.188 5 0.669 0.954 0.309 1.932 6 0.670 0.968 0.318 1.956 7 0.675 0.950 0.286 1.910 8 0.688 0.981 0.204 1.873 9 0.151 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.154 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 0.152 16 0.151 0.001 0.000 0.152 17 0.151 0.001 0.000 0.152 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 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): 160.399 User time (sec): 159.467 System time (sec): 0.932 Elapsed time (sec): 160.624 Maximum memory used (kb): 887920. Average memory used (kb): N/A Minor page faults: 165344 Major page faults: 0 Voluntary context switches: 4781