vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 00:57:20 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 0.467 0.242 0.473- 5 1.64 6 1.64 2 0.552 0.475 0.366- 6 1.64 8 1.64 3 0.332 0.380 0.660- 5 1.64 7 1.65 4 0.268 0.644 0.621- 18 0.98 7 1.65 5 0.328 0.249 0.560- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.598 0.332 0.430- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.263 0.515 0.724- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.531 0.639 0.373- 16 1.49 15 1.49 17 1.50 2 1.64 9 0.320 0.126 0.643- 5 1.49 10 0.213 0.259 0.466- 5 1.49 11 0.671 0.256 0.326- 6 1.48 12 0.683 0.356 0.550- 6 1.49 13 0.118 0.489 0.748- 7 1.49 14 0.339 0.546 0.848- 7 1.49 15 0.389 0.672 0.343- 8 1.49 16 0.621 0.704 0.273- 8 1.49 17 0.565 0.690 0.510- 8 1.50 18 0.351 0.697 0.619- 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) 0.467398670 0.242458860 0.473363300 0.552180130 0.475493670 0.366085770 0.331707800 0.380019440 0.659661920 0.268402610 0.643890910 0.621154600 0.328054510 0.249412690 0.560150010 0.598260330 0.332013470 0.430218070 0.262746560 0.515026120 0.723745820 0.531403350 0.638518940 0.372670090 0.320019820 0.126012160 0.642803520 0.213428770 0.259484300 0.465501810 0.671161480 0.255946460 0.325677390 0.683013050 0.356350560 0.550384580 0.118094980 0.489434500 0.747693510 0.338810100 0.546279510 0.847908410 0.389147720 0.671573530 0.342790650 0.620937620 0.703813820 0.273140380 0.564699110 0.689712440 0.509586610 0.350619550 0.697076560 0.618521540 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) 0.46739867 0.24245886 0.47336330 0.55218013 0.47549367 0.36608577 0.33170780 0.38001944 0.65966192 0.26840261 0.64389091 0.62115460 0.32805451 0.24941269 0.56015001 0.59826033 0.33201347 0.43021807 0.26274656 0.51502612 0.72374582 0.53140335 0.63851894 0.37267009 0.32001982 0.12601216 0.64280352 0.21342877 0.25948430 0.46550181 0.67116148 0.25594646 0.32567739 0.68301305 0.35635056 0.55038458 0.11809498 0.48943450 0.74769351 0.33881010 0.54627951 0.84790841 0.38914772 0.67157353 0.34279065 0.62093762 0.70381382 0.27314038 0.56469911 0.68971244 0.50958661 0.35061955 0.69707656 0.61852154 position of ions in cartesian coordinates (Angst): 4.67398670 2.42458860 4.73363300 5.52180130 4.75493670 3.66085770 3.31707800 3.80019440 6.59661920 2.68402610 6.43890910 6.21154600 3.28054510 2.49412690 5.60150010 5.98260330 3.32013470 4.30218070 2.62746560 5.15026120 7.23745820 5.31403350 6.38518940 3.72670090 3.20019820 1.26012160 6.42803520 2.13428770 2.59484300 4.65501810 6.71161480 2.55946460 3.25677390 6.83013050 3.56350560 5.50384580 1.18094980 4.89434500 7.47693510 3.38810100 5.46279510 8.47908410 3.89147720 6.71573530 3.42790650 6.20937620 7.03813820 2.73140380 5.64699110 6.89712440 5.09586610 3.50619550 6.97076560 6.18521540 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1337 Maximum index for augmentation-charges 4069 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3663819E+03 (-0.1429630E+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 = 871.10131572 -Hartree energ DENC = -2665.87031660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86462298 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00667674 eigenvalues EBANDS = -271.43187126 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.38189210 eV energy without entropy = 366.38856884 energy(sigma->0) = 366.38411768 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3629686E+03 (-0.3496127E+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 = 871.10131572 -Hartree energ DENC = -2665.87031660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86462298 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00252594 eigenvalues EBANDS = -634.40968763 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.41327840 eV energy without entropy = 3.41075246 energy(sigma->0) = 3.41243642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9917506E+02 (-0.9883469E+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 = 871.10131572 -Hartree energ DENC = -2665.87031660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86462298 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02038269 eigenvalues EBANDS = -733.60260038 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.76177760 eV energy without entropy = -95.78216029 energy(sigma->0) = -95.76857183 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.4423473E+01 (-0.4414337E+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 = 871.10131572 -Hartree energ DENC = -2665.87031660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86462298 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02705417 eigenvalues EBANDS = -738.03274526 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.18525101 eV energy without entropy = -100.21230517 energy(sigma->0) = -100.19426906 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.8787331E-01 (-0.8782034E-01) number of electron 50.0000068 magnetization augmentation part 2.6695272 magnetization Broyden mixing: rms(total) = 0.22213E+01 rms(broyden)= 0.22203E+01 rms(prec ) = 0.27308E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.10131572 -Hartree energ DENC = -2665.87031660 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.86462298 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02658862 eigenvalues EBANDS = -738.12015303 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.27312432 eV energy without entropy = -100.29971294 energy(sigma->0) = -100.28198719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) : 0.8595514E+01 (-0.3109473E+01) number of electron 50.0000060 magnetization augmentation part 2.1060155 magnetization Broyden mixing: rms(total) = 0.11673E+01 rms(broyden)= 0.11669E+01 rms(prec ) = 0.13001E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1674 1.1674 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.10131572 -Hartree energ DENC = -2768.68977929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.61587340 PAW double counting = 3105.82095868 -3044.23150432 entropy T*S EENTRO = 0.01843799 eigenvalues EBANDS = -631.94806351 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67761013 eV energy without entropy = -91.69604813 energy(sigma->0) = -91.68375613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8110291E+00 (-0.1815117E+00) number of electron 50.0000059 magnetization augmentation part 2.0204569 magnetization Broyden mixing: rms(total) = 0.48394E+00 rms(broyden)= 0.48388E+00 rms(prec ) = 0.58990E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2642 1.1361 1.3923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.10131572 -Hartree energ DENC = -2794.68341937 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.69179505 PAW double counting = 4727.14837887 -4665.66669080 entropy T*S EENTRO = 0.01699940 eigenvalues EBANDS = -607.11011112 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.86658107 eV energy without entropy = -90.88358046 energy(sigma->0) = -90.87224753 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3798237E+00 (-0.5592610E-01) number of electron 50.0000059 magnetization augmentation part 2.0435124 magnetization Broyden mixing: rms(total) = 0.16720E+00 rms(broyden)= 0.16718E+00 rms(prec ) = 0.22739E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4695 2.2074 1.1005 1.1005 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.10131572 -Hartree energ DENC = -2809.73592857 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.93583758 PAW double counting = 5447.46049212 -5385.98119824 entropy T*S EENTRO = 0.01647162 eigenvalues EBANDS = -592.91889877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.48675734 eV energy without entropy = -90.50322896 energy(sigma->0) = -90.49224788 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8425075E-01 (-0.1354494E-01) number of electron 50.0000059 magnetization augmentation part 2.0466582 magnetization Broyden mixing: rms(total) = 0.42774E-01 rms(broyden)= 0.42751E-01 rms(prec ) = 0.84774E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5169 2.3690 1.1073 1.1073 1.4841 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.10131572 -Hartree energ DENC = -2825.72862648 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96444457 PAW double counting = 5756.66389288 -5695.24042569 entropy T*S EENTRO = 0.01617090 eigenvalues EBANDS = -577.81442969 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40250660 eV energy without entropy = -90.41867750 energy(sigma->0) = -90.40789690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.5333848E-02 (-0.4526277E-02) number of electron 50.0000059 magnetization augmentation part 2.0357578 magnetization Broyden mixing: rms(total) = 0.31480E-01 rms(broyden)= 0.31467E-01 rms(prec ) = 0.53664E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5435 2.2881 2.2881 0.9088 1.1162 1.1162 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.10131572 -Hartree energ DENC = -2834.37315887 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.32664541 PAW double counting = 5791.36769619 -5729.95807855 entropy T*S EENTRO = 0.01585174 eigenvalues EBANDS = -569.51259558 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.39717275 eV energy without entropy = -90.41302449 energy(sigma->0) = -90.40245666 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.3862690E-02 (-0.6661490E-03) number of electron 50.0000059 magnetization augmentation part 2.0378578 magnetization Broyden mixing: rms(total) = 0.14252E-01 rms(broyden)= 0.14251E-01 rms(prec ) = 0.32461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5488 2.6830 1.9436 1.0372 1.1605 1.2342 1.2342 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.10131572 -Hartree energ DENC = -2835.48345418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28368817 PAW double counting = 5740.11279775 -5678.67109678 entropy T*S EENTRO = 0.01571377 eigenvalues EBANDS = -568.39515109 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40103544 eV energy without entropy = -90.41674921 energy(sigma->0) = -90.40627336 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.3532685E-02 (-0.6863813E-03) number of electron 50.0000059 magnetization augmentation part 2.0422668 magnetization Broyden mixing: rms(total) = 0.12613E-01 rms(broyden)= 0.12602E-01 rms(prec ) = 0.22759E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5215 2.6773 2.5610 0.9511 1.1275 1.1275 1.1029 1.1029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.10131572 -Hartree energ DENC = -2837.85281166 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35208956 PAW double counting = 5737.38528982 -5675.93017224 entropy T*S EENTRO = 0.01559142 eigenvalues EBANDS = -566.11102194 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40456812 eV energy without entropy = -90.42015954 energy(sigma->0) = -90.40976526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 832 total energy-change (2. order) :-0.2707546E-02 (-0.1324973E-03) number of electron 50.0000059 magnetization augmentation part 2.0414122 magnetization Broyden mixing: rms(total) = 0.76622E-02 rms(broyden)= 0.76614E-02 rms(prec ) = 0.14620E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6617 3.4021 2.4887 2.0953 0.9301 1.0910 1.0910 1.0979 1.0979 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.10131572 -Hartree energ DENC = -2838.71898534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.33769931 PAW double counting = 5717.98171599 -5656.52375911 entropy T*S EENTRO = 0.01557322 eigenvalues EBANDS = -565.23598666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40727567 eV energy without entropy = -90.42284889 energy(sigma->0) = -90.41246674 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2945967E-02 (-0.1493007E-03) number of electron 50.0000059 magnetization augmentation part 2.0397938 magnetization Broyden mixing: rms(total) = 0.58499E-02 rms(broyden)= 0.58461E-02 rms(prec ) = 0.92612E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7232 4.4017 2.5299 2.3213 1.1429 1.1429 1.0776 0.9011 0.9957 0.9957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.10131572 -Hartree energ DENC = -2840.16706434 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37387316 PAW double counting = 5729.29369007 -5667.83699937 entropy T*S EENTRO = 0.01551592 eigenvalues EBANDS = -563.82570400 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41022164 eV energy without entropy = -90.42573756 energy(sigma->0) = -90.41539361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.2125603E-02 (-0.4076227E-04) number of electron 50.0000059 magnetization augmentation part 2.0387374 magnetization Broyden mixing: rms(total) = 0.45110E-02 rms(broyden)= 0.45096E-02 rms(prec ) = 0.65836E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7622 5.1116 2.6592 2.3427 1.0695 1.0695 1.3852 1.0765 1.0765 0.9155 0.9155 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.10131572 -Hartree energ DENC = -2840.66480001 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38588853 PAW double counting = 5733.35027556 -5671.89642740 entropy T*S EENTRO = 0.01547416 eigenvalues EBANDS = -563.33922500 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41234724 eV energy without entropy = -90.42782140 energy(sigma->0) = -90.41750529 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.1237074E-02 (-0.6839573E-04) number of electron 50.0000059 magnetization augmentation part 2.0404843 magnetization Broyden mixing: rms(total) = 0.34140E-02 rms(broyden)= 0.34100E-02 rms(prec ) = 0.48029E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8647 5.8292 3.0235 2.6418 1.7405 1.0155 1.0155 1.1468 1.1468 1.1044 0.9836 0.8642 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.10131572 -Hartree energ DENC = -2840.62517642 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37426561 PAW double counting = 5728.53608385 -5667.07816632 entropy T*S EENTRO = 0.01546282 eigenvalues EBANDS = -563.37252077 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41358431 eV energy without entropy = -90.42904714 energy(sigma->0) = -90.41873859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.8756781E-03 (-0.1971971E-04) number of electron 50.0000059 magnetization augmentation part 2.0405386 magnetization Broyden mixing: rms(total) = 0.19531E-02 rms(broyden)= 0.19524E-02 rms(prec ) = 0.25068E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8347 6.4187 3.0577 2.4894 2.0185 0.9896 0.9896 1.1285 1.1285 1.0085 1.0085 0.9462 0.8321 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.10131572 -Hartree energ DENC = -2840.69090466 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37328085 PAW double counting = 5730.38942152 -5668.93160019 entropy T*S EENTRO = 0.01547437 eigenvalues EBANDS = -563.30659880 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41445999 eV energy without entropy = -90.42993437 energy(sigma->0) = -90.41961812 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1413126E-03 (-0.3471987E-05) number of electron 50.0000059 magnetization augmentation part 2.0405538 magnetization Broyden mixing: rms(total) = 0.14308E-02 rms(broyden)= 0.14305E-02 rms(prec ) = 0.18812E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8801 6.4967 3.2122 2.4871 2.4871 1.5733 0.9891 0.9891 1.1391 1.1391 1.0790 1.0790 0.8853 0.8853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.10131572 -Hartree energ DENC = -2840.63817497 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36993345 PAW double counting = 5729.49204678 -5668.03373851 entropy T*S EENTRO = 0.01546874 eigenvalues EBANDS = -563.35660371 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41460130 eV energy without entropy = -90.43007005 energy(sigma->0) = -90.41975755 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 633 total energy-change (2. order) :-0.2604088E-03 (-0.6277738E-05) number of electron 50.0000059 magnetization augmentation part 2.0400905 magnetization Broyden mixing: rms(total) = 0.52373E-03 rms(broyden)= 0.52264E-03 rms(prec ) = 0.71284E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9172 7.2625 4.0101 2.6421 2.3382 1.6504 0.9750 0.9750 1.1109 1.1109 1.0712 1.0712 0.9234 0.8554 0.8449 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.10131572 -Hartree energ DENC = -2840.65208429 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37104692 PAW double counting = 5731.48491867 -5670.02704953 entropy T*S EENTRO = 0.01546201 eigenvalues EBANDS = -563.34362240 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41486171 eV energy without entropy = -90.43032373 energy(sigma->0) = -90.42001572 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.2621790E-04 (-0.4968963E-06) number of electron 50.0000059 magnetization augmentation part 2.0400542 magnetization Broyden mixing: rms(total) = 0.55915E-03 rms(broyden)= 0.55905E-03 rms(prec ) = 0.70762E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9222 7.4084 4.1466 2.7004 2.2568 1.9694 1.0121 1.0121 1.1150 1.1150 1.1618 1.1618 0.9920 0.9920 0.9282 0.8606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.10131572 -Hartree energ DENC = -2840.64981599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37101537 PAW double counting = 5731.56447368 -5670.10671278 entropy T*S EENTRO = 0.01546222 eigenvalues EBANDS = -563.34577734 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41488793 eV energy without entropy = -90.43035015 energy(sigma->0) = -90.42004201 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 403 total energy-change (2. order) :-0.4102091E-04 (-0.5267892E-06) number of electron 50.0000059 magnetization augmentation part 2.0400549 magnetization Broyden mixing: rms(total) = 0.33761E-03 rms(broyden)= 0.33749E-03 rms(prec ) = 0.42854E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9645 7.7245 4.6632 2.8321 2.6075 2.0286 0.9975 0.9975 1.1468 1.1468 1.4231 1.1347 1.1347 0.9139 0.9139 0.8839 0.8839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.10131572 -Hartree energ DENC = -2840.64931956 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37133912 PAW double counting = 5731.06121180 -5669.60365022 entropy T*S EENTRO = 0.01546356 eigenvalues EBANDS = -563.34644057 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41492895 eV energy without entropy = -90.43039251 energy(sigma->0) = -90.42008347 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 477 total energy-change (2. order) :-0.1723715E-04 (-0.3910688E-06) number of electron 50.0000059 magnetization augmentation part 2.0401233 magnetization Broyden mixing: rms(total) = 0.24289E-03 rms(broyden)= 0.24280E-03 rms(prec ) = 0.30536E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9127 7.7808 4.7171 2.7487 2.7487 2.1182 1.6925 0.9914 0.9914 1.0918 1.0918 1.0927 1.0927 0.8964 0.8964 0.8918 0.8918 0.7809 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.10131572 -Hartree energ DENC = -2840.63451818 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37055789 PAW double counting = 5730.45861234 -5669.00094498 entropy T*S EENTRO = 0.01546342 eigenvalues EBANDS = -563.36058360 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41494619 eV energy without entropy = -90.43040961 energy(sigma->0) = -90.42010066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.2787460E-05 (-0.1428180E-06) number of electron 50.0000059 magnetization augmentation part 2.0401233 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 871.10131572 -Hartree energ DENC = -2840.63241507 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37041038 PAW double counting = 5730.34237917 -5668.88466452 entropy T*S EENTRO = 0.01546201 eigenvalues EBANDS = -563.36258786 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41494898 eV energy without entropy = -90.43041099 energy(sigma->0) = -90.42010298 -------------------------------------------------------------------------------------------------------- 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 -79.6508 2 -79.7168 3 -79.6731 4 -79.6407 5 -93.1174 6 -93.0927 7 -92.9828 8 -92.8378 9 -39.6605 10 -39.6434 11 -39.6351 12 -39.6171 13 -39.6295 14 -39.6074 15 -39.7125 16 -39.7719 17 -39.8818 18 -43.8518 E-fermi : -5.7834 XC(G=0): -2.6524 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2071 2.00000 2 -24.0072 2.00000 3 -23.6711 2.00000 4 -23.3326 2.00000 5 -14.0701 2.00000 6 -13.4344 2.00000 7 -12.5888 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0.174E+02 0.134E+02 0.288E+02 -.205E-02 0.940E-03 0.795E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67399 2.42459 4.73363 0.009991 0.009871 -0.008500 5.52180 4.75494 3.66086 0.009035 0.041213 -0.025520 3.31708 3.80019 6.59662 -0.032093 -0.025584 0.004856 2.68403 6.43891 6.21155 0.311458 0.329091 -0.092680 3.28055 2.49413 5.60150 0.015345 0.024799 0.012753 5.98260 3.32013 4.30218 0.015945 -0.032509 0.002225 2.62747 5.15026 7.23746 -0.017355 -0.092726 0.112325 5.31403 6.38519 3.72670 -0.061256 -0.012150 -0.038145 3.20020 1.26012 6.42804 -0.002291 0.001280 -0.002875 2.13429 2.59484 4.65502 -0.007821 0.007285 0.018578 6.71161 2.55946 3.25677 -0.009770 -0.015888 -0.003549 6.83013 3.56351 5.50385 0.002412 0.023051 0.007207 1.18095 4.89435 7.47694 0.046838 0.018124 -0.009085 3.38810 5.46280 8.47908 -0.021662 -0.042211 0.032400 3.89148 6.71574 3.42791 0.039972 -0.006175 -0.027201 6.20938 7.03814 2.73140 0.026964 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2.942 0.010 4.198 5 0.671 0.956 0.306 1.934 6 0.671 0.958 0.309 1.938 7 0.674 0.963 0.302 1.939 8 0.686 0.978 0.205 1.869 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.150 0.001 0.000 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.151 0.006 0.000 0.157 -------------------------------------------------- tot 9.17 15.74 1.15 26.05 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.227 User time (sec): 160.351 System time (sec): 0.876 Elapsed time (sec): 161.816 Maximum memory used (kb): 887140. Average memory used (kb): N/A Minor page faults: 174004 Major page faults: 0 Voluntary context switches: 5587