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 2024.09.29 21:26:33 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.468 0.243 0.471- 6 1.64 5 1.65 2 0.557 0.476 0.367- 8 1.65 6 1.65 3 0.332 0.379 0.659- 7 1.64 5 1.65 4 0.270 0.644 0.626- 18 1.00 7 1.64 5 0.328 0.250 0.557- 9 1.49 10 1.49 3 1.65 1 1.65 6 0.601 0.331 0.431- 11 1.49 12 1.50 1 1.64 2 1.65 7 0.267 0.514 0.726- 13 1.49 14 1.50 4 1.64 3 1.64 8 0.529 0.638 0.372- 16 1.48 17 1.49 15 1.51 2 1.65 9 0.317 0.126 0.639- 5 1.49 10 0.214 0.263 0.462- 5 1.49 11 0.674 0.250 0.330- 6 1.49 12 0.685 0.350 0.554- 6 1.50 13 0.122 0.490 0.747- 7 1.49 14 0.342 0.533 0.855- 7 1.50 15 0.387 0.681 0.339- 8 1.51 16 0.614 0.705 0.271- 8 1.48 17 0.559 0.689 0.509- 8 1.49 18 0.343 0.712 0.616- 4 1.00 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) 0.468105650 0.242668440 0.471459340 0.556523500 0.475964430 0.366844900 0.332365740 0.379275360 0.659055990 0.270046960 0.644010560 0.626226760 0.327832810 0.249934710 0.557332390 0.600954560 0.330871060 0.431210010 0.267411730 0.514413820 0.726016190 0.528829740 0.638331250 0.371966960 0.317244720 0.125521340 0.638799040 0.213698020 0.262782870 0.461994930 0.674414370 0.249637780 0.329920070 0.684940590 0.350025560 0.553820770 0.122261070 0.489779320 0.746638720 0.341822280 0.533228150 0.855153530 0.387495160 0.681268670 0.339377090 0.613635400 0.704509190 0.270794740 0.559461040 0.688528750 0.508686200 0.343042790 0.711766680 0.615760360 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) 0.46810565 0.24266844 0.47145934 0.55652350 0.47596443 0.36684490 0.33236574 0.37927536 0.65905599 0.27004696 0.64401056 0.62622676 0.32783281 0.24993471 0.55733239 0.60095456 0.33087106 0.43121001 0.26741173 0.51441382 0.72601619 0.52882974 0.63833125 0.37196696 0.31724472 0.12552134 0.63879904 0.21369802 0.26278287 0.46199493 0.67441437 0.24963778 0.32992007 0.68494059 0.35002556 0.55382077 0.12226107 0.48977932 0.74663872 0.34182228 0.53322815 0.85515353 0.38749516 0.68126867 0.33937709 0.61363540 0.70450919 0.27079474 0.55946104 0.68852875 0.50868620 0.34304279 0.71176668 0.61576036 position of ions in cartesian coordinates (Angst): 4.68105650 2.42668440 4.71459340 5.56523500 4.75964430 3.66844900 3.32365740 3.79275360 6.59055990 2.70046960 6.44010560 6.26226760 3.27832810 2.49934710 5.57332390 6.00954560 3.30871060 4.31210010 2.67411730 5.14413820 7.26016190 5.28829740 6.38331250 3.71966960 3.17244720 1.25521340 6.38799040 2.13698020 2.62782870 4.61994930 6.74414370 2.49637780 3.29920070 6.84940590 3.50025560 5.53820770 1.22261070 4.89779320 7.46638720 3.41822280 5.33228150 8.55153530 3.87495160 6.81268670 3.39377090 6.13635400 7.04509190 2.70794740 5.59461040 6.88528750 5.08686200 3.43042790 7.11766680 6.15760360 -------------------------------------------------------------------------------------------------------- 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 1340 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 : 624 total energy-change (2. order) : 0.3649074E+03 (-0.1428703E+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 = 857.84125848 -Hartree energ DENC = -2654.54853491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.74794259 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00089558 eigenvalues EBANDS = -270.85895677 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 364.90742296 eV energy without entropy = 364.90652739 energy(sigma->0) = 364.90712444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 847 total energy-change (2. order) :-0.3623267E+03 (-0.3502238E+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 = 857.84125848 -Hartree energ DENC = -2654.54853491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.74794259 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00269985 eigenvalues EBANDS = -633.18744689 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.58073712 eV energy without entropy = 2.57803727 energy(sigma->0) = 2.57983717 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.9823766E+02 (-0.9790729E+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 = 857.84125848 -Hartree energ DENC = -2654.54853491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.74794259 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02446398 eigenvalues EBANDS = -731.44687556 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.65692743 eV energy without entropy = -95.68139141 energy(sigma->0) = -95.66508209 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4389270E+01 (-0.4379298E+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 = 857.84125848 -Hartree energ DENC = -2654.54853491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.74794259 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03532228 eigenvalues EBANDS = -735.84700360 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.04619717 eV energy without entropy = -100.08151945 energy(sigma->0) = -100.05797126 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8785628E-01 (-0.8780651E-01) number of electron 50.0000032 magnetization augmentation part 2.6706781 magnetization Broyden mixing: rms(total) = 0.22129E+01 rms(broyden)= 0.22119E+01 rms(prec ) = 0.27228E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.84125848 -Hartree energ DENC = -2654.54853491 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.74794259 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03485718 eigenvalues EBANDS = -735.93439478 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.13405345 eV energy without entropy = -100.16891063 energy(sigma->0) = -100.14567251 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8575330E+01 (-0.3098729E+01) number of electron 50.0000027 magnetization augmentation part 2.1081016 magnetization Broyden mixing: rms(total) = 0.11602E+01 rms(broyden)= 0.11598E+01 rms(prec ) = 0.12932E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1646 1.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.84125848 -Hartree energ DENC = -2756.95165720 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.47688904 PAW double counting = 3095.90488739 -3034.31190348 entropy T*S EENTRO = 0.02177476 eigenvalues EBANDS = -630.17512360 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.55872343 eV energy without entropy = -91.58049818 energy(sigma->0) = -91.56598168 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8052780E+00 (-0.1814723E+00) number of electron 50.0000027 magnetization augmentation part 2.0221457 magnetization Broyden mixing: rms(total) = 0.48204E+00 rms(broyden)= 0.48198E+00 rms(prec ) = 0.58837E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2615 1.1393 1.3837 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.84125848 -Hartree energ DENC = -2782.45527470 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.52444954 PAW double counting = 4695.10320693 -4633.62089998 entropy T*S EENTRO = 0.02106694 eigenvalues EBANDS = -605.80240387 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.75344547 eV energy without entropy = -90.77451240 energy(sigma->0) = -90.76046778 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3788509E+00 (-0.5691992E-01) number of electron 50.0000027 magnetization augmentation part 2.0451090 magnetization Broyden mixing: rms(total) = 0.16731E+00 rms(broyden)= 0.16729E+00 rms(prec ) = 0.22748E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4674 2.2028 1.0996 1.0996 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.84125848 -Hartree energ DENC = -2797.24710264 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.75656325 PAW double counting = 5400.70756846 -5339.22572888 entropy T*S EENTRO = 0.02051086 eigenvalues EBANDS = -591.86281529 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.37459456 eV energy without entropy = -90.39510543 energy(sigma->0) = -90.38143152 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8343837E-01 (-0.1383182E-01) number of electron 50.0000026 magnetization augmentation part 2.0482438 magnetization Broyden mixing: rms(total) = 0.43704E-01 rms(broyden)= 0.43680E-01 rms(prec ) = 0.85452E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4901 2.3454 1.1110 1.1110 1.3928 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.84125848 -Hartree energ DENC = -2813.12378985 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.78111548 PAW double counting = 5703.43673172 -5642.01034239 entropy T*S EENTRO = 0.02035741 eigenvalues EBANDS = -576.87163824 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29115619 eV energy without entropy = -90.31151361 energy(sigma->0) = -90.29794200 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.5694092E-02 (-0.4099834E-02) number of electron 50.0000026 magnetization augmentation part 2.0379090 magnetization Broyden mixing: rms(total) = 0.30706E-01 rms(broyden)= 0.30692E-01 rms(prec ) = 0.53707E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5106 2.2341 2.2341 1.1000 1.1000 0.8848 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.84125848 -Hartree energ DENC = -2821.25413426 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.12521493 PAW double counting = 5737.87202483 -5676.45876668 entropy T*S EENTRO = 0.02050340 eigenvalues EBANDS = -569.06671399 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28546210 eV energy without entropy = -90.30596550 energy(sigma->0) = -90.29229657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3580822E-02 (-0.6216254E-03) number of electron 50.0000026 magnetization augmentation part 2.0389627 magnetization Broyden mixing: rms(total) = 0.16610E-01 rms(broyden)= 0.16608E-01 rms(prec ) = 0.34972E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5175 2.6344 1.9996 1.0526 1.0526 1.1831 1.1831 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.84125848 -Hartree energ DENC = -2822.78601117 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.11251417 PAW double counting = 5694.97098987 -5633.53046102 entropy T*S EENTRO = 0.02041079 eigenvalues EBANDS = -567.55289523 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.28904292 eV energy without entropy = -90.30945371 energy(sigma->0) = -90.29584652 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 621 total energy-change (2. order) :-0.3293231E-02 (-0.6665422E-03) number of electron 50.0000026 magnetization augmentation part 2.0435427 magnetization Broyden mixing: rms(total) = 0.11839E-01 rms(broyden)= 0.11827E-01 rms(prec ) = 0.22870E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5226 2.6229 2.6229 0.9556 1.1299 1.1299 1.0983 1.0983 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.84125848 -Hartree energ DENC = -2824.97204224 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.16960618 PAW double counting = 5687.20600907 -5625.75111736 entropy T*S EENTRO = 0.02016282 eigenvalues EBANDS = -565.44136431 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29233615 eV energy without entropy = -90.31249897 energy(sigma->0) = -90.29905709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.3094919E-02 (-0.1094313E-03) number of electron 50.0000026 magnetization augmentation part 2.0432738 magnetization Broyden mixing: rms(total) = 0.76903E-02 rms(broyden)= 0.76899E-02 rms(prec ) = 0.14745E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6616 3.4822 2.3971 2.0979 0.9338 1.0880 1.0880 1.1029 1.1029 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.84125848 -Hartree energ DENC = -2826.01084877 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.15897265 PAW double counting = 5666.05080739 -5604.59151358 entropy T*S EENTRO = 0.02022527 eigenvalues EBANDS = -564.39948370 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29543107 eV energy without entropy = -90.31565634 energy(sigma->0) = -90.30217283 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.2821651E-02 (-0.1565965E-03) number of electron 50.0000026 magnetization augmentation part 2.0415233 magnetization Broyden mixing: rms(total) = 0.52903E-02 rms(broyden)= 0.52862E-02 rms(prec ) = 0.89579E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7375 4.4238 2.6525 2.2142 1.1432 1.1432 1.0665 0.9293 1.0324 1.0324 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.84125848 -Hartree energ DENC = -2827.46478637 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19663434 PAW double counting = 5678.55051268 -5617.09236392 entropy T*S EENTRO = 0.02022459 eigenvalues EBANDS = -562.98488371 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29825272 eV energy without entropy = -90.31847731 energy(sigma->0) = -90.30499425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 805 total energy-change (2. order) :-0.2335216E-02 (-0.4328375E-04) number of electron 50.0000026 magnetization augmentation part 2.0409115 magnetization Broyden mixing: rms(total) = 0.32003E-02 rms(broyden)= 0.31985E-02 rms(prec ) = 0.51580E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7591 5.1909 2.7074 2.2647 1.0639 1.0639 1.4023 1.0888 1.0888 0.9055 0.8150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.84125848 -Hartree energ DENC = -2827.85265310 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19926318 PAW double counting = 5679.27437194 -5617.81783078 entropy T*S EENTRO = 0.02010261 eigenvalues EBANDS = -562.60025147 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30058794 eV energy without entropy = -90.32069055 energy(sigma->0) = -90.30728881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1045554E-02 (-0.2887133E-04) number of electron 50.0000026 magnetization augmentation part 2.0418420 magnetization Broyden mixing: rms(total) = 0.28895E-02 rms(broyden)= 0.28876E-02 rms(prec ) = 0.42104E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8510 5.9619 3.0091 2.5126 1.7726 1.0347 1.0347 0.9073 1.0969 1.0969 0.9671 0.9671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.84125848 -Hartree energ DENC = -2827.91688528 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19502558 PAW double counting = 5677.74230010 -5616.28323457 entropy T*S EENTRO = 0.02007308 eigenvalues EBANDS = -562.53532208 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30163349 eV energy without entropy = -90.32170657 energy(sigma->0) = -90.30832452 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 641 total energy-change (2. order) :-0.9172083E-03 (-0.1380372E-04) number of electron 50.0000026 magnetization augmentation part 2.0423109 magnetization Broyden mixing: rms(total) = 0.19187E-02 rms(broyden)= 0.19181E-02 rms(prec ) = 0.25773E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8504 6.4626 3.0880 2.5132 2.0380 1.0075 1.0075 1.0966 1.0966 1.0595 0.8955 0.9698 0.9698 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.84125848 -Hartree energ DENC = -2827.97578938 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19268744 PAW double counting = 5678.40313824 -5616.94304293 entropy T*S EENTRO = 0.02009157 eigenvalues EBANDS = -562.47604533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30255070 eV energy without entropy = -90.32264228 energy(sigma->0) = -90.30924789 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.2465596E-03 (-0.8826982E-05) number of electron 50.0000026 magnetization augmentation part 2.0420831 magnetization Broyden mixing: rms(total) = 0.13111E-02 rms(broyden)= 0.13098E-02 rms(prec ) = 0.17194E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9004 6.6737 3.5206 2.5235 2.3442 1.5465 0.9883 0.9883 1.0895 1.0895 1.0683 1.0683 0.9021 0.9021 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.84125848 -Hartree energ DENC = -2827.95292451 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19091783 PAW double counting = 5678.74386811 -5617.28365351 entropy T*S EENTRO = 0.02010284 eigenvalues EBANDS = -562.49751771 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30279726 eV energy without entropy = -90.32290010 energy(sigma->0) = -90.30949821 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 503 total energy-change (2. order) :-0.1707337E-03 (-0.2625335E-05) number of electron 50.0000026 magnetization augmentation part 2.0418612 magnetization Broyden mixing: rms(total) = 0.61004E-03 rms(broyden)= 0.60969E-03 rms(prec ) = 0.80248E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8954 7.0865 3.8351 2.6341 2.3977 1.7071 0.9942 0.9942 1.1097 1.1097 1.0355 1.0355 0.9174 0.8394 0.8394 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.84125848 -Hartree energ DENC = -2827.94889746 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19116345 PAW double counting = 5679.38864691 -5617.92874114 entropy T*S EENTRO = 0.02007764 eigenvalues EBANDS = -562.50162706 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30296800 eV energy without entropy = -90.32304563 energy(sigma->0) = -90.30966054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.3916956E-04 (-0.8888963E-06) number of electron 50.0000026 magnetization augmentation part 2.0417911 magnetization Broyden mixing: rms(total) = 0.41543E-03 rms(broyden)= 0.41522E-03 rms(prec ) = 0.54185E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9101 7.4690 4.1576 2.6703 2.3273 1.6891 1.0166 1.0166 1.1052 1.1052 1.1014 1.1014 1.0423 0.9812 0.9812 0.8866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.84125848 -Hartree energ DENC = -2827.95234099 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19165078 PAW double counting = 5679.63828405 -5618.17861410 entropy T*S EENTRO = 0.02007412 eigenvalues EBANDS = -562.49847069 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30300716 eV energy without entropy = -90.32308128 energy(sigma->0) = -90.30969854 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 423 total energy-change (2. order) :-0.2958921E-04 (-0.2833041E-06) number of electron 50.0000026 magnetization augmentation part 2.0417872 magnetization Broyden mixing: rms(total) = 0.31783E-03 rms(broyden)= 0.31778E-03 rms(prec ) = 0.40965E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9359 7.6798 4.5085 2.7537 2.4436 1.9785 1.0105 1.0105 1.1501 1.1501 1.3357 1.0992 1.0992 0.9486 0.9486 0.9287 0.9287 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.84125848 -Hartree energ DENC = -2827.95112842 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19166694 PAW double counting = 5679.42653861 -5617.96713258 entropy T*S EENTRO = 0.02008156 eigenvalues EBANDS = -562.49947253 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30303675 eV energy without entropy = -90.32311831 energy(sigma->0) = -90.30973061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.2331029E-04 (-0.3733905E-06) number of electron 50.0000026 magnetization augmentation part 2.0418027 magnetization Broyden mixing: rms(total) = 0.31670E-03 rms(broyden)= 0.31665E-03 rms(prec ) = 0.40159E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8930 7.6987 4.5846 2.7595 2.4975 1.9497 1.1554 1.1554 1.0360 1.0360 1.3735 1.1104 1.1104 1.0369 1.0369 0.9400 0.9400 0.7609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.84125848 -Hartree energ DENC = -2827.94428218 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19137914 PAW double counting = 5679.04907316 -5617.58975320 entropy T*S EENTRO = 0.02008381 eigenvalues EBANDS = -562.50597047 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30306006 eV energy without entropy = -90.32314387 energy(sigma->0) = -90.30975467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3479232E-05 (-0.1606282E-06) number of electron 50.0000026 magnetization augmentation part 2.0418027 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 857.84125848 -Hartree energ DENC = -2827.93904410 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.19109827 PAW double counting = 5678.86304801 -5617.40357910 entropy T*S EENTRO = 0.02007500 eigenvalues EBANDS = -562.51107129 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30306354 eV energy without entropy = -90.32313854 energy(sigma->0) = -90.30975521 -------------------------------------------------------------------------------------------------------- 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 -79.6341 2 -79.7628 3 -79.6300 4 -79.6954 5 -93.1506 6 -93.1497 7 -92.9478 8 -92.8572 9 -39.7032 10 -39.6840 11 -39.6052 12 -39.5855 13 -39.4362 14 -39.5282 15 -39.6450 16 -39.7652 17 -39.9138 18 -43.6901 E-fermi : -5.7714 XC(G=0): -2.6577 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1499 2.00000 2 -23.9504 2.00000 3 -23.6344 2.00000 4 -23.3002 2.00000 5 -14.0823 2.00000 6 -13.4868 2.00000 7 -12.6811 2.00000 8 -11.6185 2.00000 9 -10.5671 2.00000 10 -9.7706 2.00000 11 -9.4183 2.00000 12 -9.2386 2.00000 13 -8.9882 2.00000 14 -8.5569 2.00000 15 -8.4396 2.00000 16 -8.1794 2.00000 17 -7.8926 2.00000 18 -7.6227 2.00000 19 -7.1046 2.00000 20 -6.9127 2.00000 21 -6.7501 2.00000 22 -6.5236 2.00000 23 -6.3239 2.00066 24 -6.1243 2.03167 25 -5.9263 1.96644 26 -0.0978 0.00000 27 0.0221 0.00000 28 0.5126 0.00000 29 0.6228 0.00000 30 0.7272 0.00000 31 1.1700 0.00000 32 1.3161 0.00000 33 1.5232 0.00000 34 1.6277 0.00000 35 1.7372 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1503 2.00000 2 -23.9510 2.00000 3 -23.6348 2.00000 4 -23.3007 2.00000 5 -14.0826 2.00000 6 -13.4870 2.00000 7 -12.6816 2.00000 8 -11.6190 2.00000 9 -10.5668 2.00000 10 -9.7701 2.00000 11 -9.4208 2.00000 12 -9.2392 2.00000 13 -8.9882 2.00000 14 -8.5574 2.00000 15 -8.4391 2.00000 16 -8.1795 2.00000 17 -7.8940 2.00000 18 -7.6233 2.00000 19 -7.1068 2.00000 20 -6.9143 2.00000 21 -6.7509 2.00000 22 -6.5250 2.00000 23 -6.3256 2.00063 24 -6.1192 2.03379 25 -5.9314 1.98010 26 -0.0774 0.00000 27 0.1207 0.00000 28 0.5636 0.00000 29 0.6596 0.00000 30 0.7722 0.00000 31 0.9410 0.00000 32 1.2787 0.00000 33 1.4375 0.00000 34 1.6229 0.00000 35 1.6941 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.1504 2.00000 2 -23.9510 2.00000 3 -23.6348 2.00000 4 -23.3006 2.00000 5 -14.0820 2.00000 6 -13.4867 2.00000 7 -12.6835 2.00000 8 -11.6192 2.00000 9 -10.5643 2.00000 10 -9.7705 2.00000 11 -9.4187 2.00000 12 -9.2408 2.00000 13 -8.9879 2.00000 14 -8.5567 2.00000 15 -8.4447 2.00000 16 -8.1807 2.00000 17 -7.8961 2.00000 18 -7.6224 2.00000 19 -7.1042 2.00000 20 -6.9141 2.00000 21 -6.7475 2.00000 22 -6.5272 2.00000 23 -6.3213 2.00071 24 -6.1247 2.03152 25 -5.9218 1.95324 26 -0.0964 0.00000 27 0.0487 0.00000 28 0.4738 0.00000 29 0.6570 0.00000 30 0.8987 0.00000 31 0.9746 0.00000 32 1.1668 0.00000 33 1.4345 0.00000 34 1.5417 0.00000 35 1.7304 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.1504 2.00000 2 -23.9509 2.00000 3 -23.6349 2.00000 4 -23.3006 2.00000 5 -14.0827 2.00000 6 -13.4868 2.00000 7 -12.6816 2.00000 8 -11.6192 2.00000 9 -10.5668 2.00000 10 -9.7712 2.00000 11 -9.4196 2.00000 12 -9.2397 2.00000 13 -8.9876 2.00000 14 -8.5557 2.00000 15 -8.4402 2.00000 16 -8.1811 2.00000 17 -7.8934 2.00000 18 -7.6234 2.00000 19 -7.1067 2.00000 20 -6.9116 2.00000 21 -6.7499 2.00000 22 -6.5243 2.00000 23 -6.3257 2.00063 24 -6.1257 2.03110 25 -5.9275 1.96959 26 -0.0738 0.00000 27 0.1331 0.00000 28 0.4533 0.00000 29 0.6849 0.00000 30 0.7463 0.00000 31 1.0236 0.00000 32 1.2334 0.00000 33 1.4288 0.00000 34 1.6197 0.00000 35 1.6896 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.1504 2.00000 2 -23.9509 2.00000 3 -23.6349 2.00000 4 -23.3005 2.00000 5 -14.0819 2.00000 6 -13.4867 2.00000 7 -12.6837 2.00000 8 -11.6190 2.00000 9 -10.5636 2.00000 10 -9.7696 2.00000 11 -9.4208 2.00000 12 -9.2409 2.00000 13 -8.9874 2.00000 14 -8.5565 2.00000 15 -8.4438 2.00000 16 -8.1801 2.00000 17 -7.8968 2.00000 18 -7.6223 2.00000 19 -7.1060 2.00000 20 -6.9148 2.00000 21 -6.7474 2.00000 22 -6.5280 2.00000 23 -6.3224 2.00069 24 -6.1186 2.03400 25 -5.9262 1.96600 26 -0.0802 0.00000 27 0.1142 0.00000 28 0.5709 0.00000 29 0.7140 0.00000 30 0.8605 0.00000 31 0.9998 0.00000 32 1.1992 0.00000 33 1.2847 0.00000 34 1.5318 0.00000 35 1.5856 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.1503 2.00000 2 -23.9508 2.00000 3 -23.6349 2.00000 4 -23.3008 2.00000 5 -14.0821 2.00000 6 -13.4864 2.00000 7 -12.6837 2.00000 8 -11.6194 2.00000 9 -10.5638 2.00000 10 -9.7708 2.00000 11 -9.4195 2.00000 12 -9.2414 2.00000 13 -8.9868 2.00000 14 -8.5549 2.00000 15 -8.4449 2.00000 16 -8.1817 2.00000 17 -7.8963 2.00000 18 -7.6227 2.00000 19 -7.1055 2.00000 20 -6.9123 2.00000 21 -6.7465 2.00000 22 -6.5273 2.00000 23 -6.3223 2.00069 24 -6.1252 2.03132 25 -5.9216 1.95293 26 -0.0385 0.00000 27 0.0887 0.00000 28 0.4705 0.00000 29 0.6962 0.00000 30 0.8295 0.00000 31 1.0157 0.00000 32 1.1289 0.00000 33 1.3225 0.00000 34 1.5184 0.00000 35 1.7313 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.1502 2.00000 2 -23.9510 2.00000 3 -23.6348 2.00000 4 -23.3007 2.00000 5 -14.0827 2.00000 6 -13.4868 2.00000 7 -12.6817 2.00000 8 -11.6191 2.00000 9 -10.5661 2.00000 10 -9.7703 2.00000 11 -9.4215 2.00000 12 -9.2399 2.00000 13 -8.9871 2.00000 14 -8.5556 2.00000 15 -8.4393 2.00000 16 -8.1805 2.00000 17 -7.8942 2.00000 18 -7.6234 2.00000 19 -7.1081 2.00000 20 -6.9125 2.00000 21 -6.7497 2.00000 22 -6.5252 2.00000 23 -6.3268 2.00062 24 -6.1196 2.03359 25 -5.9316 1.98062 26 -0.0631 0.00000 27 0.2023 0.00000 28 0.6046 0.00000 29 0.6671 0.00000 30 0.8491 0.00000 31 0.9673 0.00000 32 1.1982 0.00000 33 1.2773 0.00000 34 1.4423 0.00000 35 1.5807 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.1499 2.00000 2 -23.9506 2.00000 3 -23.6344 2.00000 4 -23.3003 2.00000 5 -14.0819 2.00000 6 -13.4863 2.00000 7 -12.6835 2.00000 8 -11.6189 2.00000 9 -10.5629 2.00000 10 -9.7696 2.00000 11 -9.4212 2.00000 12 -9.2412 2.00000 13 -8.9859 2.00000 14 -8.5543 2.00000 15 -8.4435 2.00000 16 -8.1808 2.00000 17 -7.8967 2.00000 18 -7.6219 2.00000 19 -7.1066 2.00000 20 -6.9124 2.00000 21 -6.7458 2.00000 22 -6.5278 2.00000 23 -6.3230 2.00068 24 -6.1186 2.03403 25 -5.9257 1.96473 26 -0.0336 0.00000 27 0.1512 0.00000 28 0.5762 0.00000 29 0.6401 0.00000 30 0.9488 0.00000 31 1.0983 0.00000 32 1.1683 0.00000 33 1.3161 0.00000 34 1.5289 0.00000 35 1.5436 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.670 -16.749 -0.045 -0.022 0.004 0.057 0.027 -0.005 -16.749 20.552 0.057 0.028 -0.005 -0.072 -0.035 0.006 -0.045 0.057 -10.239 0.011 -0.036 12.646 -0.014 0.049 -0.022 0.028 0.011 -10.239 0.059 -0.014 12.646 -0.078 0.004 -0.005 -0.036 0.059 -10.337 0.049 -0.078 12.777 0.057 -0.072 12.646 -0.014 0.049 -15.538 0.019 -0.065 0.027 -0.035 -0.014 12.646 -0.078 0.019 -15.538 0.105 -0.005 0.006 0.049 -0.078 12.777 -0.065 0.105 -15.715 total augmentation occupancy for first ion, spin component: 1 3.006 0.570 0.157 0.074 -0.011 0.063 0.030 -0.005 0.570 0.140 0.146 0.071 -0.013 0.029 0.014 -0.002 0.157 0.146 2.266 -0.017 0.071 0.280 -0.014 0.050 0.074 0.071 -0.017 2.283 -0.117 -0.014 0.283 -0.081 -0.011 -0.013 0.071 -0.117 2.461 0.050 -0.081 0.414 0.063 0.029 0.280 -0.014 0.050 0.039 -0.004 0.014 0.030 0.014 -0.014 0.283 -0.081 -0.004 0.041 -0.023 -0.005 -0.002 0.050 -0.081 0.414 0.014 -0.023 0.078 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald -19.26988 989.55982 -112.45069 -66.25182 -31.63239 -576.66162 Hartree 727.83012 1398.75335 701.35993 -60.48092 -11.75804 -420.45973 E(xc) -203.95691 -203.18351 -204.23251 0.07764 -0.02067 -0.29971 Local -1289.50153 -2937.27488 -1184.96807 134.51237 40.41314 985.20683 n-local 16.40159 16.52389 16.01818 -0.16873 -1.13705 -0.05245 augment 7.34016 6.30960 8.30636 -0.54759 0.27607 0.42815 Kinetic 749.46261 716.95330 765.11554 -6.86312 4.19675 11.17367 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.1607813 -4.8253781 -3.3182036 0.2778242 0.3378128 -0.6648625 in kB -6.6663094 -7.7311115 -5.3163506 0.4451236 0.5412359 -1.0652277 external PRESSURE = -6.5712572 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.293E+02 0.182E+03 0.636E+02 0.308E+02 -.200E+03 -.725E+02 -.171E+01 0.184E+02 0.897E+01 -.206E-04 -.671E-03 0.739E-04 -.646E+02 -.434E+02 0.132E+03 0.619E+02 0.391E+02 -.145E+03 0.264E+01 0.411E+01 0.139E+02 0.146E-03 0.197E-03 -.732E-03 0.137E+02 0.492E+02 -.122E+03 -.329E+00 -.506E+02 0.129E+03 -.133E+02 0.111E+01 -.756E+01 0.146E-03 -.142E-03 0.453E-03 0.101E+03 -.154E+03 0.184E+02 -.130E+03 0.155E+03 -.351E+02 0.300E+02 0.498E+00 0.163E+02 -.303E-03 0.758E-03 0.109E-03 0.118E+03 0.130E+03 0.138E+01 -.121E+03 -.132E+03 -.173E+01 0.275E+01 0.213E+01 0.415E+00 -.217E-03 -.248E-03 0.268E-03 -.162E+03 0.607E+02 0.175E+02 0.165E+03 -.628E+02 -.164E+02 -.344E+01 0.203E+01 -.108E+01 0.332E-03 -.128E-03 0.341E-04 0.723E+02 -.258E+02 -.149E+03 -.746E+02 0.263E+02 0.152E+03 0.216E+01 -.739E+00 -.257E+01 -.806E-04 0.315E-03 -.351E-04 -.138E+02 -.140E+03 0.445E+02 0.140E+02 0.144E+03 -.446E+02 -.563E+00 -.443E+01 0.127E-01 0.273E-04 0.320E-03 -.472E-04 0.125E+02 0.426E+02 -.244E+02 -.127E+02 -.452E+02 0.261E+02 0.223E+00 0.263E+01 -.173E+01 -.430E-04 -.109E-03 0.516E-04 0.439E+02 0.116E+02 0.288E+02 -.463E+02 -.113E+02 -.308E+02 0.240E+01 -.270E+00 0.202E+01 -.655E-04 -.536E-04 0.218E-04 -.336E+02 0.278E+02 0.315E+02 0.351E+02 -.294E+02 -.336E+02 -.156E+01 0.176E+01 0.213E+01 0.659E-04 -.976E-04 -.568E-04 -.412E+02 0.244E+01 -.318E+02 0.429E+02 -.196E+01 0.342E+02 -.174E+01 -.355E+00 -.255E+01 0.985E-04 -.235E-04 0.946E-04 0.484E+02 0.344E+01 -.204E+02 -.515E+02 -.393E+01 0.209E+02 0.311E+01 0.512E+00 -.429E+00 -.809E-04 0.430E-05 0.355E-04 -.123E+02 -.947E+01 -.464E+02 0.137E+02 0.994E+01 0.488E+02 -.151E+01 -.335E+00 -.266E+01 0.250E-04 0.321E-04 0.776E-04 0.288E+02 -.237E+02 0.225E+02 -.313E+02 0.242E+02 -.230E+02 0.280E+01 -.911E+00 0.657E+00 -.122E-04 0.857E-04 -.124E-04 -.236E+02 -.270E+02 0.295E+02 0.257E+02 0.285E+02 -.318E+02 -.181E+01 -.144E+01 0.221E+01 0.164E-04 0.807E-04 -.468E-04 -.205E+02 -.291E+02 -.246E+02 0.213E+02 0.302E+02 0.275E+02 -.681E+00 -.103E+01 -.280E+01 -.609E-05 0.922E-04 0.565E-04 -.523E+02 -.760E+02 0.336E+01 0.566E+02 0.799E+02 -.400E+01 -.525E+01 -.516E+01 0.942E+00 -.174E-03 -.683E-04 0.495E-04 ----------------------------------------------------------------------------------------------- -.145E+02 -.185E+02 -.262E+02 -.711E-14 0.000E+00 0.138E-12 0.145E+02 0.186E+02 0.262E+02 -.147E-03 0.342E-03 0.395E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68106 2.42668 4.71459 -0.151294 0.009388 0.059706 5.56523 4.75964 3.66845 -0.045127 -0.127049 0.023614 3.32366 3.79275 6.59056 0.106437 -0.219353 -0.225054 2.70047 6.44011 6.26227 0.962071 1.323488 -0.386362 3.27833 2.49935 5.57332 0.108947 0.166137 0.063265 6.00955 3.30871 4.31210 0.010626 -0.023416 0.014040 2.67412 5.14414 7.26016 -0.139780 -0.263047 0.432807 5.28830 6.38331 3.71967 -0.312245 0.058278 -0.108808 3.17245 1.25521 6.38799 0.011134 0.036055 -0.045483 2.13698 2.62783 4.61995 0.031757 -0.002866 0.037563 6.74414 2.49638 3.29920 -0.070073 0.196456 -0.013132 6.84941 3.50026 5.53821 -0.093881 0.129876 -0.124391 1.22261 4.89779 7.46639 0.003296 0.021175 0.056232 3.41822 5.33228 8.55154 -0.074944 0.133248 -0.229546 3.87495 6.81269 3.39377 0.224515 -0.406095 0.096604 6.13635 7.04509 2.70795 0.275644 0.076600 -0.083265 5.59461 6.88529 5.08686 0.083372 0.093198 0.134877 3.43043 7.11767 6.15760 -0.930454 -1.202074 0.297333 ----------------------------------------------------------------------------------- total drift: -0.010511 0.013068 0.029083 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3030635433 eV energy without entropy= -90.3231385404 energy(sigma->0) = -90.30975521 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.237 2.970 0.005 4.213 2 1.231 2.975 0.004 4.210 3 1.234 2.977 0.004 4.216 4 1.241 2.942 0.009 4.192 5 0.670 0.951 0.302 1.924 6 0.669 0.947 0.302 1.918 7 0.672 0.962 0.309 1.942 8 0.685 0.976 0.205 1.866 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.152 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.153 0.001 0.000 0.153 14 0.150 0.001 0.000 0.151 15 0.148 0.001 0.000 0.149 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.143 0.005 0.000 0.148 -------------------------------------------------- tot 9.14 15.71 1.14 26.00 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): 162.800 User time (sec): 161.788 System time (sec): 1.012 Elapsed time (sec): 162.980 Maximum memory used (kb): 891440. Average memory used (kb): N/A Minor page faults: 175561 Major page faults: 0 Voluntary context switches: 3770