vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 03:20:29 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 0.473 0.231 0.483- 5 1.64 6 1.64 2 0.536 0.489 0.463- 6 1.65 8 1.66 3 0.309 0.365 0.654- 7 1.64 5 1.65 4 0.264 0.584 0.519- 18 0.97 7 1.67 5 0.333 0.227 0.567- 10 1.49 9 1.51 1 1.64 3 1.65 6 0.596 0.336 0.454- 11 1.49 12 1.49 1 1.64 2 1.65 7 0.265 0.522 0.674- 13 1.49 14 1.51 3 1.64 4 1.67 8 0.535 0.653 0.434- 17 1.50 16 1.50 15 1.56 2 1.66 9 0.333 0.110 0.663- 5 1.51 10 0.223 0.209 0.467- 5 1.49 11 0.651 0.302 0.321- 6 1.49 12 0.700 0.321 0.560- 6 1.49 13 0.127 0.530 0.729- 7 1.49 14 0.371 0.587 0.759- 7 1.51 15 0.439 0.762 0.491- 8 1.56 16 0.518 0.660 0.286- 8 1.50 17 0.662 0.703 0.496- 8 1.50 18 0.274 0.681 0.513- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.473216560 0.230773490 0.482589110 0.535654930 0.489202590 0.463132540 0.308526850 0.364801480 0.653758850 0.263769910 0.584340250 0.518726370 0.332960830 0.226888280 0.567093170 0.596109130 0.336272210 0.454416460 0.265066410 0.521760130 0.673582040 0.535390320 0.652899660 0.434278200 0.333039540 0.110467340 0.663173170 0.223320540 0.209044710 0.467107450 0.651136400 0.302290920 0.320514260 0.700162030 0.320574970 0.560305680 0.126691210 0.530072020 0.729038820 0.371177040 0.586517600 0.758599220 0.438903550 0.761837890 0.490880170 0.518416400 0.660312760 0.285524580 0.662347090 0.703429340 0.495629350 0.274197300 0.681032250 0.512708640 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) 0.47321656 0.23077349 0.48258911 0.53565493 0.48920259 0.46313254 0.30852685 0.36480148 0.65375885 0.26376991 0.58434025 0.51872637 0.33296083 0.22688828 0.56709317 0.59610913 0.33627221 0.45441646 0.26506641 0.52176013 0.67358204 0.53539032 0.65289966 0.43427820 0.33303954 0.11046734 0.66317317 0.22332054 0.20904471 0.46710745 0.65113640 0.30229092 0.32051426 0.70016203 0.32057497 0.56030568 0.12669121 0.53007202 0.72903882 0.37117704 0.58651760 0.75859922 0.43890355 0.76183789 0.49088017 0.51841640 0.66031276 0.28552458 0.66234709 0.70342934 0.49562935 0.27419730 0.68103225 0.51270864 position of ions in cartesian coordinates (Angst): 4.73216560 2.30773490 4.82589110 5.35654930 4.89202590 4.63132540 3.08526850 3.64801480 6.53758850 2.63769910 5.84340250 5.18726370 3.32960830 2.26888280 5.67093170 5.96109130 3.36272210 4.54416460 2.65066410 5.21760130 6.73582040 5.35390320 6.52899660 4.34278200 3.33039540 1.10467340 6.63173170 2.23320540 2.09044710 4.67107450 6.51136400 3.02290920 3.20514260 7.00162030 3.20574970 5.60305680 1.26691210 5.30072020 7.29038820 3.71177040 5.86517600 7.58599220 4.38903550 7.61837890 4.90880170 5.18416400 6.60312760 2.85524580 6.62347090 7.03429340 4.95629350 2.74197300 6.81032250 5.12708640 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1345 Maximum index for augmentation-charges 4062 (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 : 640 total energy-change (2. order) : 0.3647272E+03 (-0.1433391E+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 = 1048.11406047 -Hartree energ DENC = -2844.80770073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.00000949 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01079282 eigenvalues EBANDS = -271.29322737 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.72716704 eV energy without entropy = 364.73795986 energy(sigma->0) = 364.73076464 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3631518E+03 (-0.3503451E+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 = 1048.11406047 -Hartree energ DENC = -2844.80770073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.00000949 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00171442 eigenvalues EBANDS = -634.45758457 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 1.57531708 eV energy without entropy = 1.57360266 energy(sigma->0) = 1.57474561 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9649812E+02 (-0.9616644E+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 = 1048.11406047 -Hartree energ DENC = -2844.80770073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.00000949 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02900145 eigenvalues EBANDS = -730.98299407 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.92280539 eV energy without entropy = -94.95180684 energy(sigma->0) = -94.93247254 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4532595E+01 (-0.4517567E+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 = 1048.11406047 -Hartree energ DENC = -2844.80770073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.00000949 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02917003 eigenvalues EBANDS = -735.51575718 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.45539993 eV energy without entropy = -99.48456995 energy(sigma->0) = -99.46512327 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9277911E-01 (-0.9273673E-01) number of electron 49.9999941 magnetization augmentation part 2.6724604 magnetization Broyden mixing: rms(total) = 0.21967E+01 rms(broyden)= 0.21956E+01 rms(prec ) = 0.27078E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.11406047 -Hartree energ DENC = -2844.80770073 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.00000949 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02903921 eigenvalues EBANDS = -735.60840548 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.54817904 eV energy without entropy = -99.57721825 energy(sigma->0) = -99.55785878 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8488381E+01 (-0.3040259E+01) number of electron 49.9999952 magnetization augmentation part 2.1119978 magnetization Broyden mixing: rms(total) = 0.11446E+01 rms(broyden)= 0.11442E+01 rms(prec ) = 0.12769E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1638 1.1638 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.11406047 -Hartree energ DENC = -2946.82906582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63089147 PAW double counting = 3064.99440318 -3003.36900953 entropy T*S EENTRO = 0.02722840 eigenvalues EBANDS = -630.26345695 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.05979758 eV energy without entropy = -91.08702597 energy(sigma->0) = -91.06887371 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7611062E+00 (-0.1876851E+00) number of electron 49.9999954 magnetization augmentation part 2.0216501 magnetization Broyden mixing: rms(total) = 0.47843E+00 rms(broyden)= 0.47835E+00 rms(prec ) = 0.58553E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2515 1.1565 1.3465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.11406047 -Hartree energ DENC = -2972.75115357 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.64550642 PAW double counting = 4624.08956045 -4562.56656688 entropy T*S EENTRO = 0.02686800 eigenvalues EBANDS = -605.49211750 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29869141 eV energy without entropy = -90.32555941 energy(sigma->0) = -90.30764741 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3737688E+00 (-0.5262534E-01) number of electron 49.9999952 magnetization augmentation part 2.0454445 magnetization Broyden mixing: rms(total) = 0.17067E+00 rms(broyden)= 0.17065E+00 rms(prec ) = 0.23447E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4658 2.2018 1.0978 1.0978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.11406047 -Hartree energ DENC = -2987.35020286 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.80706379 PAW double counting = 5279.04087707 -5217.50914870 entropy T*S EENTRO = 0.02602868 eigenvalues EBANDS = -591.68875223 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.92492257 eV energy without entropy = -89.95095125 energy(sigma->0) = -89.93359880 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.9361064E-01 (-0.1375917E-01) number of electron 49.9999951 magnetization augmentation part 2.0480705 magnetization Broyden mixing: rms(total) = 0.43025E-01 rms(broyden)= 0.43004E-01 rms(prec ) = 0.88809E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5064 2.3711 1.1040 1.1040 1.4466 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.11406047 -Hartree energ DENC = -3003.93535148 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.83549749 PAW double counting = 5578.25506909 -5516.77838487 entropy T*S EENTRO = 0.02634980 eigenvalues EBANDS = -575.98370364 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.83131193 eV energy without entropy = -89.85766173 energy(sigma->0) = -89.84009520 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) : 0.8528229E-02 (-0.4881691E-02) number of electron 49.9999952 magnetization augmentation part 2.0370506 magnetization Broyden mixing: rms(total) = 0.33475E-01 rms(broyden)= 0.33458E-01 rms(prec ) = 0.57741E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4954 2.1872 2.1872 0.9024 1.1002 1.1002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.11406047 -Hartree energ DENC = -3013.10521481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20120168 PAW double counting = 5607.51542971 -5546.05174701 entropy T*S EENTRO = 0.02662175 eigenvalues EBANDS = -567.15828670 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.82278370 eV energy without entropy = -89.84940546 energy(sigma->0) = -89.83165762 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.2769091E-02 (-0.5759368E-03) number of electron 49.9999952 magnetization augmentation part 2.0385795 magnetization Broyden mixing: rms(total) = 0.14847E-01 rms(broyden)= 0.14843E-01 rms(prec ) = 0.36446E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5191 2.6164 2.1781 1.0031 1.0031 1.1570 1.1570 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.11406047 -Hartree energ DENC = -3014.14386619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15528865 PAW double counting = 5556.80561674 -5495.31093721 entropy T*S EENTRO = 0.02669045 eigenvalues EBANDS = -566.10755690 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.82555279 eV energy without entropy = -89.85224324 energy(sigma->0) = -89.83444961 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.2963122E-02 (-0.7835882E-03) number of electron 49.9999952 magnetization augmentation part 2.0441398 magnetization Broyden mixing: rms(total) = 0.13997E-01 rms(broyden)= 0.13987E-01 rms(prec ) = 0.26267E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5190 2.6840 2.6840 1.0695 1.1090 1.1090 0.9886 0.9886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.11406047 -Hartree energ DENC = -3016.62543481 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20518327 PAW double counting = 5543.79009379 -5482.27561860 entropy T*S EENTRO = 0.02655821 eigenvalues EBANDS = -563.69850944 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.82851591 eV energy without entropy = -89.85507412 energy(sigma->0) = -89.83736865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 871 total energy-change (2. order) :-0.2943677E-02 (-0.1520878E-03) number of electron 49.9999952 magnetization augmentation part 2.0418811 magnetization Broyden mixing: rms(total) = 0.73926E-02 rms(broyden)= 0.73889E-02 rms(prec ) = 0.15405E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6743 3.7062 2.4780 2.1748 0.9565 1.0599 1.0599 0.9795 0.9795 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.11406047 -Hartree energ DENC = -3018.28331997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.22406284 PAW double counting = 5530.84544000 -5469.32926008 entropy T*S EENTRO = 0.02661022 eigenvalues EBANDS = -562.06420427 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.83145959 eV energy without entropy = -89.85806981 energy(sigma->0) = -89.84032966 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 652 total energy-change (2. order) :-0.3340028E-02 (-0.1276359E-03) number of electron 49.9999952 magnetization augmentation part 2.0405651 magnetization Broyden mixing: rms(total) = 0.50717E-02 rms(broyden)= 0.50698E-02 rms(prec ) = 0.88138E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7330 4.4778 2.4826 2.4826 1.1786 1.1176 1.1176 0.8892 0.9256 0.9256 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.11406047 -Hartree energ DENC = -3019.99282661 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26769572 PAW double counting = 5543.55979427 -5482.04409605 entropy T*S EENTRO = 0.02665540 eigenvalues EBANDS = -560.40123403 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.83479962 eV energy without entropy = -89.86145502 energy(sigma->0) = -89.84368475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.3252928E-02 (-0.3911123E-04) number of electron 49.9999952 magnetization augmentation part 2.0401930 magnetization Broyden mixing: rms(total) = 0.41066E-02 rms(broyden)= 0.41061E-02 rms(prec ) = 0.59837E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8854 5.8832 2.7793 2.2751 1.9304 0.9687 0.9687 1.0871 1.0871 0.9374 0.9374 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.11406047 -Hartree energ DENC = -3020.43500789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.26776396 PAW double counting = 5545.08395126 -5483.57118351 entropy T*S EENTRO = 0.02665490 eigenvalues EBANDS = -559.95944293 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.83805255 eV energy without entropy = -89.86470744 energy(sigma->0) = -89.84693751 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1357411E-02 (-0.4206844E-04) number of electron 49.9999952 magnetization augmentation part 2.0418886 magnetization Broyden mixing: rms(total) = 0.23402E-02 rms(broyden)= 0.23371E-02 rms(prec ) = 0.34771E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8419 6.1066 2.7820 2.5138 1.8312 0.9639 0.9639 1.1022 1.1022 0.9798 0.9798 0.9363 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.11406047 -Hartree energ DENC = -3020.25077659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24702830 PAW double counting = 5538.35131070 -5476.83453962 entropy T*S EENTRO = 0.02663003 eigenvalues EBANDS = -560.12827443 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.83940996 eV energy without entropy = -89.86603998 energy(sigma->0) = -89.84828663 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.7320062E-03 (-0.8607582E-05) number of electron 49.9999952 magnetization augmentation part 2.0415593 magnetization Broyden mixing: rms(total) = 0.13647E-02 rms(broyden)= 0.13644E-02 rms(prec ) = 0.18979E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9547 6.8428 3.1814 2.4957 2.4957 1.5595 0.9860 0.9860 1.0570 1.0570 0.9892 0.9892 0.8164 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.11406047 -Hartree energ DENC = -3020.36878719 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.25250964 PAW double counting = 5542.40030145 -5480.88452886 entropy T*S EENTRO = 0.02667163 eigenvalues EBANDS = -560.01552032 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.84014196 eV energy without entropy = -89.86681360 energy(sigma->0) = -89.84903251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.4104417E-03 (-0.8039076E-05) number of electron 49.9999952 magnetization augmentation part 2.0413575 magnetization Broyden mixing: rms(total) = 0.94843E-03 rms(broyden)= 0.94755E-03 rms(prec ) = 0.12634E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9478 7.2095 3.8203 2.6039 2.2039 1.7095 1.0745 1.0745 0.9197 0.9197 0.9341 0.9341 0.9589 0.9589 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.11406047 -Hartree energ DENC = -3020.31178133 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24881135 PAW double counting = 5542.53794040 -5481.02173059 entropy T*S EENTRO = 0.02667937 eigenvalues EBANDS = -560.06968327 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.84055241 eV energy without entropy = -89.86723177 energy(sigma->0) = -89.84944553 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 528 total energy-change (2. order) :-0.3955962E-04 (-0.4651131E-06) number of electron 49.9999952 magnetization augmentation part 2.0413346 magnetization Broyden mixing: rms(total) = 0.52425E-03 rms(broyden)= 0.52414E-03 rms(prec ) = 0.73317E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9434 7.3853 3.9425 2.5614 2.2259 1.7811 1.2342 1.2342 0.9881 0.9881 1.0844 1.0844 0.9711 0.8636 0.8636 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.11406047 -Hartree energ DENC = -3020.33130601 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24985265 PAW double counting = 5542.82409074 -5481.30819532 entropy T*S EENTRO = 0.02666209 eigenvalues EBANDS = -560.05090777 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.84059197 eV energy without entropy = -89.86725405 energy(sigma->0) = -89.84947933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 582 total energy-change (2. order) :-0.9467041E-04 (-0.3146413E-05) number of electron 49.9999952 magnetization augmentation part 2.0414171 magnetization Broyden mixing: rms(total) = 0.81283E-03 rms(broyden)= 0.81214E-03 rms(prec ) = 0.10380E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9345 7.6091 4.2283 2.5620 2.5620 1.7149 1.1001 1.1001 1.3714 0.9742 0.9742 1.0800 1.0800 0.9106 0.9106 0.8404 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.11406047 -Hartree energ DENC = -3020.30995549 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24889448 PAW double counting = 5542.09856081 -5480.58265155 entropy T*S EENTRO = 0.02664284 eigenvalues EBANDS = -560.07138939 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.84068664 eV energy without entropy = -89.86732948 energy(sigma->0) = -89.84956758 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 485 total energy-change (2. order) :-0.2026667E-04 (-0.3986059E-06) number of electron 49.9999952 magnetization augmentation part 2.0413685 magnetization Broyden mixing: rms(total) = 0.37239E-03 rms(broyden)= 0.37234E-03 rms(prec ) = 0.47931E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9064 7.6830 4.3054 2.4925 2.3859 1.8954 1.8954 1.0836 1.0836 0.9779 0.9779 1.0649 1.0649 0.9611 0.9611 0.8353 0.8353 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.11406047 -Hartree energ DENC = -3020.30690679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24893221 PAW double counting = 5542.48690799 -5480.97103044 entropy T*S EENTRO = 0.02665882 eigenvalues EBANDS = -560.07448036 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.84070690 eV energy without entropy = -89.86736572 energy(sigma->0) = -89.84959318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 434 total energy-change (2. order) :-0.1313212E-04 (-0.5821659E-06) number of electron 49.9999952 magnetization augmentation part 2.0413526 magnetization Broyden mixing: rms(total) = 0.85688E-04 rms(broyden)= 0.84738E-04 rms(prec ) = 0.12737E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9306 7.9198 4.7155 2.8792 2.5228 2.2430 1.7654 1.0921 1.0921 0.9820 0.9820 1.0588 1.0588 0.9517 0.9517 0.9197 0.9197 0.7653 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.11406047 -Hartree energ DENC = -3020.30953558 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24913008 PAW double counting = 5542.45132107 -5480.93548478 entropy T*S EENTRO = 0.02666309 eigenvalues EBANDS = -560.07202559 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.84072003 eV energy without entropy = -89.86738312 energy(sigma->0) = -89.84960773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 461 total energy-change (2. order) :-0.5935060E-05 (-0.1219864E-06) number of electron 49.9999952 magnetization augmentation part 2.0413526 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1048.11406047 -Hartree energ DENC = -3020.30892698 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24916013 PAW double counting = 5542.41159467 -5480.89575668 entropy T*S EENTRO = 0.02666292 eigenvalues EBANDS = -560.07267169 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.84072597 eV energy without entropy = -89.86738889 energy(sigma->0) = -89.84961361 -------------------------------------------------------------------------------------------------------- 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 -79.6844 2 -79.5658 3 -79.6054 4 -79.5355 5 -93.1286 6 -93.1313 7 -93.0806 8 -92.9705 9 -39.6059 10 -39.5417 11 -39.7051 12 -39.5858 13 -39.6386 14 -39.6780 15 -39.7051 16 -39.6557 17 -39.4995 18 -43.8189 E-fermi : -5.6758 XC(G=0): -2.6263 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2182 2.00000 2 -23.9383 2.00000 3 -23.5245 2.00000 4 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0.152E+01 0.417E+02 0.219E+02 0.581E-03 -.105E-02 -.162E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.73217 2.30773 4.82589 0.120998 -0.046545 0.111546 5.35655 4.89203 4.63133 -0.027356 0.272978 0.145695 3.08527 3.64801 6.53759 -0.064229 -0.356350 0.100263 2.63770 5.84340 5.18726 -0.257733 0.141476 0.359981 3.32961 2.26888 5.67093 -0.517350 -0.003943 0.231229 5.96109 3.36272 4.54416 -0.089419 0.342573 0.201923 2.65066 5.21760 6.73582 0.172270 -0.262618 -0.517986 5.35390 6.52900 4.34278 0.197631 0.200494 -0.108472 3.33040 1.10467 6.63173 0.132214 0.296181 -0.183324 2.23321 2.09045 4.67107 0.012296 0.037838 0.073855 6.51136 3.02291 3.20514 -0.028137 0.140174 -0.046778 7.00162 3.20575 5.60306 -0.024611 0.000480 -0.037783 1.26691 5.30072 7.29039 0.169970 -0.019361 0.161667 3.71177 5.86518 7.58599 -0.297773 -0.000448 -0.078338 4.38904 7.61838 4.90880 0.262756 -0.919839 -0.132101 5.18416 6.60313 2.85525 0.187350 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1.249 2.939 0.011 4.199 5 0.669 0.948 0.305 1.921 6 0.670 0.950 0.304 1.924 7 0.673 0.949 0.291 1.913 8 0.678 0.937 0.197 1.812 9 0.149 0.001 0.000 0.150 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.151 0.001 0.000 0.152 14 0.150 0.001 0.000 0.151 15 0.145 0.001 0.000 0.146 16 0.149 0.001 0.000 0.150 17 0.150 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.14 15.66 1.12 25.92 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 161.715 User time (sec): 160.943 System time (sec): 0.772 Elapsed time (sec): 161.885 Maximum memory used (kb): 884564. Average memory used (kb): N/A Minor page faults: 141159 Major page faults: 0 Voluntary context switches: 4440