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 23:41:52 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 0.237 0.476- 5 1.64 6 1.64 2 0.543 0.475 0.374- 6 1.64 8 1.65 3 0.331 0.376 0.662- 5 1.64 7 1.64 4 0.281 0.635 0.600- 18 0.97 7 1.65 5 0.330 0.244 0.564- 9 1.49 10 1.49 3 1.64 1 1.64 6 0.596 0.331 0.432- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.267 0.517 0.715- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.529 0.639 0.380- 16 1.49 15 1.49 17 1.50 2 1.65 9 0.323 0.123 0.650- 5 1.49 10 0.213 0.252 0.472- 5 1.49 11 0.666 0.260 0.322- 6 1.48 12 0.683 0.355 0.550- 6 1.49 13 0.121 0.497 0.737- 7 1.49 14 0.340 0.557 0.838- 7 1.49 15 0.387 0.678 0.357- 8 1.49 16 0.615 0.698 0.274- 8 1.49 17 0.577 0.691 0.512- 8 1.50 18 0.339 0.711 0.616- 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) 0.468348870 0.236519330 0.476061360 0.543091860 0.474642470 0.374484290 0.331048800 0.375553930 0.661879490 0.280601600 0.634972550 0.599751650 0.329679520 0.243844970 0.563928660 0.595645140 0.330653480 0.431659760 0.266731210 0.517260470 0.714670680 0.529368990 0.638694220 0.380224000 0.323200250 0.122634630 0.649616130 0.213324440 0.251698480 0.471543010 0.666311510 0.260252200 0.321686330 0.682659840 0.354504740 0.550312340 0.121317180 0.496583000 0.737016060 0.340092690 0.556741810 0.838466840 0.387146250 0.678118290 0.357112890 0.615312700 0.697841850 0.274172840 0.576972900 0.691122570 0.512420550 0.339232380 0.710879010 0.616051110 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) 0.46834887 0.23651933 0.47606136 0.54309186 0.47464247 0.37448429 0.33104880 0.37555393 0.66187949 0.28060160 0.63497255 0.59975165 0.32967952 0.24384497 0.56392866 0.59564514 0.33065348 0.43165976 0.26673121 0.51726047 0.71467068 0.52936899 0.63869422 0.38022400 0.32320025 0.12263463 0.64961613 0.21332444 0.25169848 0.47154301 0.66631151 0.26025220 0.32168633 0.68265984 0.35450474 0.55031234 0.12131718 0.49658300 0.73701606 0.34009269 0.55674181 0.83846684 0.38714625 0.67811829 0.35711289 0.61531270 0.69784185 0.27417284 0.57697290 0.69112257 0.51242055 0.33923238 0.71087901 0.61605111 position of ions in cartesian coordinates (Angst): 4.68348870 2.36519330 4.76061360 5.43091860 4.74642470 3.74484290 3.31048800 3.75553930 6.61879490 2.80601600 6.34972550 5.99751650 3.29679520 2.43844970 5.63928660 5.95645140 3.30653480 4.31659760 2.66731210 5.17260470 7.14670680 5.29368990 6.38694220 3.80224000 3.23200250 1.22634630 6.49616130 2.13324440 2.51698480 4.71543010 6.66311510 2.60252200 3.21686330 6.82659840 3.54504740 5.50312340 1.21317180 4.96583000 7.37016060 3.40092690 5.56741810 8.38466840 3.87146250 6.78118290 3.57112890 6.15312700 6.97841850 2.74172840 5.76972900 6.91122570 5.12420550 3.39232380 7.10879010 6.16051110 -------------------------------------------------------------------------------------------------------- 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 218261. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1511. 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 1334 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) : 0.3680476E+03 (-0.1429536E+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 = 909.95341195 -Hartree energ DENC = -2704.24886278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91633626 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00314153 eigenvalues EBANDS = -270.29495485 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 368.04760703 eV energy without entropy = 368.05074857 energy(sigma->0) = 368.04865421 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 834 total energy-change (2. order) :-0.3633995E+03 (-0.3486773E+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 = 909.95341195 -Hartree energ DENC = -2704.24886278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91633626 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00437474 eigenvalues EBANDS = -633.70195643 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.64812172 eV energy without entropy = 4.64374699 energy(sigma->0) = 4.64666348 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.1003408E+03 (-0.1000067E+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 = 909.95341195 -Hartree energ DENC = -2704.24886278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91633626 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01890859 eigenvalues EBANDS = -734.05724107 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.69262907 eV energy without entropy = -95.71153765 energy(sigma->0) = -95.69893193 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.4476528E+01 (-0.4466543E+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 = 909.95341195 -Hartree energ DENC = -2704.24886278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91633626 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02721220 eigenvalues EBANDS = -738.54207260 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.16915697 eV energy without entropy = -100.19636918 energy(sigma->0) = -100.17822771 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8709898E-01 (-0.8705465E-01) number of electron 49.9999954 magnetization augmentation part 2.6720335 magnetization Broyden mixing: rms(total) = 0.22231E+01 rms(broyden)= 0.22221E+01 rms(prec ) = 0.27333E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.95341195 -Hartree energ DENC = -2704.24886278 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.91633626 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02674662 eigenvalues EBANDS = -738.62870600 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.25625596 eV energy without entropy = -100.28300258 energy(sigma->0) = -100.26517150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8603285E+01 (-0.3096141E+01) number of electron 49.9999963 magnetization augmentation part 2.1109574 magnetization Broyden mixing: rms(total) = 0.11693E+01 rms(broyden)= 0.11689E+01 rms(prec ) = 0.13034E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1690 1.1690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.95341195 -Hartree energ DENC = -2807.25772510 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.65358974 PAW double counting = 3106.55621854 -3044.97054800 entropy T*S EENTRO = 0.02049579 eigenvalues EBANDS = -632.24356535 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.65297123 eV energy without entropy = -91.67346702 energy(sigma->0) = -91.65980316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8244695E+00 (-0.1821204E+00) number of electron 49.9999964 magnetization augmentation part 2.0234126 magnetization Broyden mixing: rms(total) = 0.48339E+00 rms(broyden)= 0.48333E+00 rms(prec ) = 0.59109E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2610 1.1381 1.3840 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.95341195 -Hartree energ DENC = -2833.61799237 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.74196942 PAW double counting = 4735.84412448 -4674.37505351 entropy T*S EENTRO = 0.01951380 eigenvalues EBANDS = -607.02962669 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.82850172 eV energy without entropy = -90.84801552 energy(sigma->0) = -90.83500632 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3878914E+00 (-0.5602735E-01) number of electron 49.9999963 magnetization augmentation part 2.0463669 magnetization Broyden mixing: rms(total) = 0.16879E+00 rms(broyden)= 0.16877E+00 rms(prec ) = 0.23120E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 2.2046 1.1009 1.1009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.95341195 -Hartree energ DENC = -2848.76922827 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.97848468 PAW double counting = 5446.59587021 -5385.12944625 entropy T*S EENTRO = 0.01866066 eigenvalues EBANDS = -592.72351450 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44061032 eV energy without entropy = -90.45927098 energy(sigma->0) = -90.44683054 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9017453E-01 (-0.1401692E-01) number of electron 49.9999963 magnetization augmentation part 2.0498255 magnetization Broyden mixing: rms(total) = 0.43413E-01 rms(broyden)= 0.43389E-01 rms(prec ) = 0.87394E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5068 2.3614 1.1087 1.1087 1.4484 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.95341195 -Hartree energ DENC = -2865.06520370 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.01688240 PAW double counting = 5756.06080470 -5694.65021130 entropy T*S EENTRO = 0.01852483 eigenvalues EBANDS = -577.31979586 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35043579 eV energy without entropy = -90.36896062 energy(sigma->0) = -90.35661073 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.6504260E-02 (-0.4602480E-02) number of electron 49.9999963 magnetization augmentation part 2.0389405 magnetization Broyden mixing: rms(total) = 0.31977E-01 rms(broyden)= 0.31964E-01 rms(prec ) = 0.55239E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5386 2.2796 2.2796 0.9053 1.1143 1.1143 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.95341195 -Hartree energ DENC = -2873.88963145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38218814 PAW double counting = 5789.34532978 -5727.94824349 entropy T*S EENTRO = 0.01822189 eigenvalues EBANDS = -568.84035954 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34393153 eV energy without entropy = -90.36215342 energy(sigma->0) = -90.35000549 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3626115E-02 (-0.7059384E-03) number of electron 49.9999963 magnetization augmentation part 2.0409685 magnetization Broyden mixing: rms(total) = 0.15042E-01 rms(broyden)= 0.15040E-01 rms(prec ) = 0.33833E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5474 2.6994 1.9787 1.0866 1.0866 1.2167 1.2167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.95341195 -Hartree energ DENC = -2875.24583757 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34779536 PAW double counting = 5738.61714476 -5677.18788628 entropy T*S EENTRO = 0.01814036 eigenvalues EBANDS = -567.48547742 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34755765 eV energy without entropy = -90.36569801 energy(sigma->0) = -90.35360443 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.3349041E-02 (-0.6928976E-03) number of electron 49.9999963 magnetization augmentation part 2.0451558 magnetization Broyden mixing: rms(total) = 0.12717E-01 rms(broyden)= 0.12707E-01 rms(prec ) = 0.23329E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5354 2.6694 2.6401 0.9586 1.1453 1.1453 1.0947 1.0947 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.95341195 -Hartree energ DENC = -2877.69349933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41610828 PAW double counting = 5735.50483835 -5674.06204013 entropy T*S EENTRO = 0.01817376 eigenvalues EBANDS = -565.12305075 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35090669 eV energy without entropy = -90.36908045 energy(sigma->0) = -90.35696461 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 976 total energy-change (2. order) :-0.2925716E-02 (-0.1337901E-03) number of electron 49.9999963 magnetization augmentation part 2.0445426 magnetization Broyden mixing: rms(total) = 0.80592E-02 rms(broyden)= 0.80583E-02 rms(prec ) = 0.15170E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6783 3.4892 2.5032 2.1611 0.9329 1.0891 1.0891 1.0808 1.0808 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.95341195 -Hartree energ DENC = -2878.52404778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39520461 PAW double counting = 5714.30124352 -5652.85371697 entropy T*S EENTRO = 0.01807779 eigenvalues EBANDS = -564.27915670 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35383240 eV energy without entropy = -90.37191019 energy(sigma->0) = -90.35985833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3024433E-02 (-0.1323428E-03) number of electron 49.9999963 magnetization augmentation part 2.0430965 magnetization Broyden mixing: rms(total) = 0.53586E-02 rms(broyden)= 0.53557E-02 rms(prec ) = 0.89117E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7300 4.4425 2.4331 2.4331 1.1419 1.1419 1.0642 0.8958 1.0089 1.0089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.95341195 -Hartree energ DENC = -2880.05631253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43597489 PAW double counting = 5727.99757292 -5666.55131079 entropy T*S EENTRO = 0.01798323 eigenvalues EBANDS = -562.78932769 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35685684 eV energy without entropy = -90.37484007 energy(sigma->0) = -90.36285125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.2475440E-02 (-0.4317310E-04) number of electron 49.9999963 magnetization augmentation part 2.0420936 magnetization Broyden mixing: rms(total) = 0.40039E-02 rms(broyden)= 0.40025E-02 rms(prec ) = 0.60215E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7905 5.2858 2.6969 2.2364 1.5420 1.0638 1.0638 1.0901 1.0901 0.9181 0.9181 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.95341195 -Hartree energ DENC = -2880.56280897 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.44742231 PAW double counting = 5732.30679150 -5670.86373354 entropy T*S EENTRO = 0.01798890 eigenvalues EBANDS = -562.29355562 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.35933228 eV energy without entropy = -90.37732118 energy(sigma->0) = -90.36532858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1334839E-02 (-0.5197022E-04) number of electron 49.9999963 magnetization augmentation part 2.0437252 magnetization Broyden mixing: rms(total) = 0.30095E-02 rms(broyden)= 0.30064E-02 rms(prec ) = 0.43100E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8716 5.8173 2.9049 2.6670 1.7982 1.0344 1.0344 1.1515 1.1515 1.2132 0.9303 0.8853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.95341195 -Hartree energ DENC = -2880.46373972 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43165923 PAW double counting = 5726.20043128 -5664.75326704 entropy T*S EENTRO = 0.01798660 eigenvalues EBANDS = -562.38230061 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36066711 eV energy without entropy = -90.37865372 energy(sigma->0) = -90.36666265 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 837 total energy-change (2. order) :-0.8535296E-03 (-0.1620983E-04) number of electron 49.9999963 magnetization augmentation part 2.0437085 magnetization Broyden mixing: rms(total) = 0.16059E-02 rms(broyden)= 0.16053E-02 rms(prec ) = 0.21303E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8631 6.4322 3.0800 2.5159 2.0754 1.0262 1.0262 1.1280 1.1280 1.1779 0.9364 0.9364 0.8949 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.95341195 -Hartree energ DENC = -2880.56035247 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43343719 PAW double counting = 5728.90505582 -5667.45827932 entropy T*S EENTRO = 0.01795905 eigenvalues EBANDS = -562.28790405 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36152064 eV energy without entropy = -90.37947969 energy(sigma->0) = -90.36750699 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.1707944E-03 (-0.3280605E-05) number of electron 49.9999963 magnetization augmentation part 2.0435885 magnetization Broyden mixing: rms(total) = 0.91165E-03 rms(broyden)= 0.91130E-03 rms(prec ) = 0.12737E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9512 6.8875 3.6832 2.5893 2.3245 1.6541 1.0129 1.0129 1.1325 1.1325 1.0692 1.0692 0.8988 0.8988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.95341195 -Hartree energ DENC = -2880.52761482 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43140644 PAW double counting = 5728.66603650 -5667.21915834 entropy T*S EENTRO = 0.01796097 eigenvalues EBANDS = -562.31888533 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36169144 eV energy without entropy = -90.37965241 energy(sigma->0) = -90.36767843 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 529 total energy-change (2. order) :-0.2018251E-03 (-0.3110587E-05) number of electron 49.9999963 magnetization augmentation part 2.0433317 magnetization Broyden mixing: rms(total) = 0.37923E-03 rms(broyden)= 0.37870E-03 rms(prec ) = 0.55482E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9346 7.3767 4.0161 2.6429 2.2765 1.6783 1.0093 1.0093 1.1028 1.1028 1.0700 1.0700 0.9785 0.8759 0.8759 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.95341195 -Hartree energ DENC = -2880.52906343 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43173972 PAW double counting = 5729.82179514 -5668.37517594 entropy T*S EENTRO = 0.01795205 eigenvalues EBANDS = -562.31770395 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36189326 eV energy without entropy = -90.37984531 energy(sigma->0) = -90.36787728 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.3627042E-04 (-0.2974717E-06) number of electron 49.9999963 magnetization augmentation part 2.0432838 magnetization Broyden mixing: rms(total) = 0.38847E-03 rms(broyden)= 0.38842E-03 rms(prec ) = 0.52060E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9849 7.5711 4.2185 2.5963 2.2710 2.2710 1.0314 1.0314 1.2024 1.2024 1.2696 1.1587 1.1587 0.9134 0.9384 0.9384 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.95341195 -Hartree energ DENC = -2880.52301663 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43161614 PAW double counting = 5729.79370374 -5668.34722064 entropy T*S EENTRO = 0.01795387 eigenvalues EBANDS = -562.32352915 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36192953 eV energy without entropy = -90.37988340 energy(sigma->0) = -90.36791416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 403 total energy-change (2. order) :-0.5374930E-04 (-0.8204485E-06) number of electron 49.9999963 magnetization augmentation part 2.0432747 magnetization Broyden mixing: rms(total) = 0.20416E-03 rms(broyden)= 0.20402E-03 rms(prec ) = 0.26842E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9785 7.7493 4.6347 2.6656 2.6656 2.2217 1.6571 1.0201 1.0201 1.1217 1.1217 1.0844 1.0844 0.9356 0.9356 0.8689 0.8689 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.95341195 -Hartree energ DENC = -2880.51257889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43132356 PAW double counting = 5729.15851759 -5667.71215437 entropy T*S EENTRO = 0.01795970 eigenvalues EBANDS = -562.33361401 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36198328 eV energy without entropy = -90.37994298 energy(sigma->0) = -90.36796985 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.6454565E-05 (-0.2679463E-06) number of electron 49.9999963 magnetization augmentation part 2.0432747 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 909.95341195 -Hartree energ DENC = -2880.50374907 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43081182 PAW double counting = 5728.95508846 -5667.50859175 entropy T*S EENTRO = 0.01795674 eigenvalues EBANDS = -562.34206908 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.36198974 eV energy without entropy = -90.37994648 energy(sigma->0) = -90.36797532 -------------------------------------------------------------------------------------------------------- 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 -79.6549 2 -79.6240 3 -79.6729 4 -79.6827 5 -93.1220 6 -93.0627 7 -93.0179 8 -92.6961 9 -39.6913 10 -39.6582 11 -39.6308 12 -39.6014 13 -39.5664 14 -39.6779 15 -39.5721 16 -39.5829 17 -39.7195 18 -44.0061 E-fermi : -5.7476 XC(G=0): -2.6441 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2384 2.00000 2 -24.0097 2.00000 3 -23.6380 2.00000 4 -23.3242 2.00000 5 -14.0513 2.00000 6 -13.4273 2.00000 7 -12.5724 2.00000 8 -11.5459 2.00000 9 -10.4908 2.00000 10 -9.8620 2.00000 11 -9.4448 2.00000 12 -9.3339 2.00000 13 -8.9407 2.00000 14 -8.5880 2.00000 15 -8.4996 2.00000 16 -8.1910 2.00000 17 -7.8221 2.00000 18 -7.5836 2.00000 19 -7.1132 2.00000 20 -6.9146 2.00000 21 -6.8266 2.00000 22 -6.4249 2.00002 23 -6.2783 2.00114 24 -6.1309 2.02075 25 -5.9073 1.97933 26 -0.0159 0.00000 27 0.0840 0.00000 28 0.5940 0.00000 29 0.6355 0.00000 30 0.7168 0.00000 31 1.1917 0.00000 32 1.3577 0.00000 33 1.5202 0.00000 34 1.5834 0.00000 35 1.7810 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2389 2.00000 2 -24.0102 2.00000 3 -23.6384 2.00000 4 -23.3247 2.00000 5 -14.0515 2.00000 6 -13.4275 2.00000 7 -12.5729 2.00000 8 -11.5465 2.00000 9 -10.4903 2.00000 10 -9.8623 2.00000 11 -9.4463 2.00000 12 -9.3350 2.00000 13 -8.9406 2.00000 14 -8.5884 2.00000 15 -8.4991 2.00000 16 -8.1912 2.00000 17 -7.8232 2.00000 18 -7.5841 2.00000 19 -7.1154 2.00000 20 -6.9160 2.00000 21 -6.8279 2.00000 22 -6.4263 2.00002 23 -6.2797 2.00110 24 -6.1263 2.02223 25 -5.9118 1.99036 26 0.0451 0.00000 27 0.1754 0.00000 28 0.5255 0.00000 29 0.6997 0.00000 30 0.7567 0.00000 31 0.9555 0.00000 32 1.2974 0.00000 33 1.4707 0.00000 34 1.6342 0.00000 35 1.7447 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.365E+02 0.190E+03 0.614E+02 0.389E+02 -.209E+03 -.700E+02 -.241E+01 0.194E+02 0.860E+01 0.900E-05 -.574E-03 0.232E-03 -.525E+02 -.431E+02 0.135E+03 0.449E+02 0.392E+02 -.148E+03 0.764E+01 0.402E+01 0.129E+02 0.478E-03 0.390E-03 -.865E-04 0.196E+02 0.531E+02 -.139E+03 -.694E+01 -.549E+02 0.148E+03 -.126E+02 0.189E+01 -.919E+01 -.278E-03 -.316E-03 0.112E-03 0.102E+03 -.142E+03 0.417E+02 -.124E+03 0.134E+03 -.709E+02 0.221E+02 0.794E+01 0.293E+02 -.915E-03 0.180E-03 -.434E-03 0.115E+03 0.135E+03 -.546E+01 -.118E+03 -.137E+03 0.528E+01 0.281E+01 0.214E+01 0.225E+00 -.598E-03 -.698E-03 0.558E-04 -.166E+03 0.632E+02 0.245E+02 0.169E+03 -.637E+02 -.241E+02 -.349E+01 0.581E+00 -.383E+00 0.741E-03 -.333E-03 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3619897378 eV energy without entropy= -90.3799464793 energy(sigma->0) = -90.36797532 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.971 0.005 4.214 2 1.232 2.980 0.005 4.216 3 1.234 2.979 0.004 4.217 4 1.244 2.948 0.010 4.203 5 0.671 0.958 0.307 1.936 6 0.671 0.959 0.309 1.939 7 0.673 0.962 0.302 1.937 8 0.686 0.976 0.204 1.866 9 0.153 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.153 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.150 0.001 0.000 0.150 16 0.152 0.001 0.000 0.152 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218261. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1511. 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): 158.290 User time (sec): 157.366 System time (sec): 0.924 Elapsed time (sec): 158.480 Maximum memory used (kb): 889356. Average memory used (kb): N/A Minor page faults: 171035 Major page faults: 0 Voluntary context switches: 3261