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 23:27:51 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 0.472 0.212 0.494- 6 1.64 5 1.64 2 0.560 0.452 0.402- 8 1.64 6 1.64 3 0.329 0.355 0.675- 7 1.64 5 1.65 4 0.368 0.585 0.539- 7 1.64 8 1.65 5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.297 0.516 0.669- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.340 0.103 0.682- 5 1.48 10 0.218 0.209 0.496- 5 1.49 11 0.659 0.232 0.325- 6 1.48 12 0.702 0.307 0.556- 6 1.49 13 0.150 0.538 0.655- 7 1.49 14 0.351 0.577 0.794- 7 1.49 15 0.324 0.878 0.413- 18 0.76 16 0.476 0.678 0.329- 8 1.48 17 0.611 0.664 0.536- 8 1.49 18 0.307 0.852 0.483- 15 0.76 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) 0.472392530 0.212356600 0.494471670 0.559981960 0.451591440 0.402250300 0.329185290 0.355229560 0.674565730 0.367840730 0.585312150 0.538822840 0.336220290 0.216187630 0.586428470 0.603032560 0.298856960 0.445066050 0.296606830 0.516336090 0.669249480 0.506652200 0.599061520 0.451108720 0.340267640 0.102583220 0.681858680 0.218144130 0.208973870 0.496075970 0.658696890 0.232040690 0.324812420 0.701974950 0.306965510 0.556367000 0.150223310 0.538392360 0.655370040 0.351246130 0.576895720 0.793642650 0.323712300 0.878023930 0.412803470 0.476129100 0.677990030 0.329455800 0.610552880 0.663731280 0.536180500 0.307226430 0.851989380 0.482528190 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) 0.47239253 0.21235660 0.49447167 0.55998196 0.45159144 0.40225030 0.32918529 0.35522956 0.67456573 0.36784073 0.58531215 0.53882284 0.33622029 0.21618763 0.58642847 0.60303256 0.29885696 0.44506605 0.29660683 0.51633609 0.66924948 0.50665220 0.59906152 0.45110872 0.34026764 0.10258322 0.68185868 0.21814413 0.20897387 0.49607597 0.65869689 0.23204069 0.32481242 0.70197495 0.30696551 0.55636700 0.15022331 0.53839236 0.65537004 0.35124613 0.57689572 0.79364265 0.32371230 0.87802393 0.41280347 0.47612910 0.67799003 0.32945580 0.61055288 0.66373128 0.53618050 0.30722643 0.85198938 0.48252819 position of ions in cartesian coordinates (Angst): 4.72392530 2.12356600 4.94471670 5.59981960 4.51591440 4.02250300 3.29185290 3.55229560 6.74565730 3.67840730 5.85312150 5.38822840 3.36220290 2.16187630 5.86428470 6.03032560 2.98856960 4.45066050 2.96606830 5.16336090 6.69249480 5.06652200 5.99061520 4.51108720 3.40267640 1.02583220 6.81858680 2.18144130 2.08973870 4.96075970 6.58696890 2.32040690 3.24812420 7.01974950 3.06965510 5.56367000 1.50223310 5.38392360 6.55370040 3.51246130 5.76895720 7.93642650 3.23712300 8.78023930 4.12803470 4.76129100 6.77990030 3.29455800 6.10552880 6.63731280 5.36180500 3.07226430 8.51989380 4.82528190 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1347 Maximum index for augmentation-charges 4066 (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) : 0.3747453E+03 (-0.1428021E+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 = 1079.88773486 -Hartree energ DENC = -2871.32467026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08978709 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01658892 eigenvalues EBANDS = -266.64897227 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.74528633 eV energy without entropy = 374.72869741 energy(sigma->0) = 374.73975669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3721747E+03 (-0.3598038E+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 = 1079.88773486 -Hartree energ DENC = -2871.32467026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08978709 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00537209 eigenvalues EBANDS = -638.81243964 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.57060213 eV energy without entropy = 2.56523004 energy(sigma->0) = 2.56881144 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9924614E+02 (-0.9890911E+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 = 1079.88773486 -Hartree energ DENC = -2871.32467026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08978709 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01438167 eigenvalues EBANDS = -738.06758941 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.67553806 eV energy without entropy = -96.68991973 energy(sigma->0) = -96.68033195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4538257E+01 (-0.4529039E+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 = 1079.88773486 -Hartree energ DENC = -2871.32467026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08978709 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01844621 eigenvalues EBANDS = -742.60991091 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.21379501 eV energy without entropy = -101.23224123 energy(sigma->0) = -101.21994375 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8992540E-01 (-0.8988662E-01) number of electron 49.9999980 magnetization augmentation part 2.6982483 magnetization Broyden mixing: rms(total) = 0.22681E+01 rms(broyden)= 0.22672E+01 rms(prec ) = 0.27709E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.88773486 -Hartree energ DENC = -2871.32467026 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.08978709 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01813027 eigenvalues EBANDS = -742.69952036 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.30372042 eV energy without entropy = -101.32185068 energy(sigma->0) = -101.30976384 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8645003E+01 (-0.3085834E+01) number of electron 49.9999983 magnetization augmentation part 2.1304549 magnetization Broyden mixing: rms(total) = 0.11896E+01 rms(broyden)= 0.11893E+01 rms(prec ) = 0.13217E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1898 1.1898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.88773486 -Hartree energ DENC = -2973.28147664 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91168757 PAW double counting = 3157.04836260 -3095.43897880 entropy T*S EENTRO = 0.01694459 eigenvalues EBANDS = -637.43814319 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.65871782 eV energy without entropy = -92.67566241 energy(sigma->0) = -92.66436602 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8614473E+00 (-0.1716989E+00) number of electron 49.9999983 magnetization augmentation part 2.0438882 magnetization Broyden mixing: rms(total) = 0.47972E+00 rms(broyden)= 0.47966E+00 rms(prec ) = 0.58372E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2768 1.1158 1.4377 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.88773486 -Hartree energ DENC = -2999.75944269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08722497 PAW double counting = 4875.67060033 -4814.18705338 entropy T*S EENTRO = 0.01516909 eigenvalues EBANDS = -612.14665494 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.79727055 eV energy without entropy = -91.81243964 energy(sigma->0) = -91.80232692 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3763883E+00 (-0.5449573E-01) number of electron 49.9999983 magnetization augmentation part 2.0633255 magnetization Broyden mixing: rms(total) = 0.16282E+00 rms(broyden)= 0.16281E+00 rms(prec ) = 0.22239E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 2.1946 1.1116 1.1116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.88773486 -Hartree energ DENC = -3015.38437167 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.38333154 PAW double counting = 5646.19793256 -5584.72453331 entropy T*S EENTRO = 0.01405955 eigenvalues EBANDS = -597.43018695 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42088222 eV energy without entropy = -91.43494178 energy(sigma->0) = -91.42556874 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8289831E-01 (-0.1301872E-01) number of electron 49.9999983 magnetization augmentation part 2.0653272 magnetization Broyden mixing: rms(total) = 0.42226E-01 rms(broyden)= 0.42205E-01 rms(prec ) = 0.85933E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5833 2.4491 1.0967 1.0967 1.6907 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.88773486 -Hartree energ DENC = -3031.24600578 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38757294 PAW double counting = 5948.29729865 -5886.87741693 entropy T*S EENTRO = 0.01403932 eigenvalues EBANDS = -582.43635817 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33798391 eV energy without entropy = -91.35202324 energy(sigma->0) = -91.34266369 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.9020067E-02 (-0.4571266E-02) number of electron 49.9999983 magnetization augmentation part 2.0547249 magnetization Broyden mixing: rms(total) = 0.30381E-01 rms(broyden)= 0.30369E-01 rms(prec ) = 0.53518E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6595 2.5062 2.5062 0.9557 1.1647 1.1647 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.88773486 -Hartree energ DENC = -3041.29233633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78031455 PAW double counting = 5962.57000010 -5901.16475930 entropy T*S EENTRO = 0.01434859 eigenvalues EBANDS = -572.75941751 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32896384 eV energy without entropy = -91.34331243 energy(sigma->0) = -91.33374671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4733692E-02 (-0.1381339E-02) number of electron 49.9999983 magnetization augmentation part 2.0624671 magnetization Broyden mixing: rms(total) = 0.15524E-01 rms(broyden)= 0.15516E-01 rms(prec ) = 0.30516E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6773 2.8245 1.9906 1.9906 0.9494 1.1544 1.1544 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.88773486 -Hartree energ DENC = -3042.49955744 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67699817 PAW double counting = 5875.80775708 -5814.35335608 entropy T*S EENTRO = 0.01429570 eigenvalues EBANDS = -571.50272102 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33369754 eV energy without entropy = -91.34799323 energy(sigma->0) = -91.33846277 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.2864291E-02 (-0.3033595E-03) number of electron 49.9999983 magnetization augmentation part 2.0624393 magnetization Broyden mixing: rms(total) = 0.11200E-01 rms(broyden)= 0.11199E-01 rms(prec ) = 0.19331E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7904 3.6635 2.5487 2.0331 0.9689 1.0202 1.1493 1.1493 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.88773486 -Hartree energ DENC = -3045.58339571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78380079 PAW double counting = 5898.32571713 -5836.87006778 entropy T*S EENTRO = 0.01425074 eigenvalues EBANDS = -568.52975306 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33656183 eV energy without entropy = -91.35081257 energy(sigma->0) = -91.34131207 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.3804027E-02 (-0.1658846E-03) number of electron 49.9999983 magnetization augmentation part 2.0596752 magnetization Broyden mixing: rms(total) = 0.44688E-02 rms(broyden)= 0.44648E-02 rms(prec ) = 0.88533E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8618 4.3160 2.4727 2.2906 1.4798 0.9550 1.0663 1.1569 1.1569 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.88773486 -Hartree energ DENC = -3047.21176780 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80097685 PAW double counting = 5899.26235358 -5837.80824340 entropy T*S EENTRO = 0.01429255 eigenvalues EBANDS = -566.92086369 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34036585 eV energy without entropy = -91.35465840 energy(sigma->0) = -91.34513004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3499368E-02 (-0.6309577E-04) number of electron 49.9999983 magnetization augmentation part 2.0596644 magnetization Broyden mixing: rms(total) = 0.31588E-02 rms(broyden)= 0.31568E-02 rms(prec ) = 0.52885E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9271 5.5328 2.6613 2.3669 1.5889 0.9145 1.0685 1.0685 1.0712 1.0712 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.88773486 -Hartree energ DENC = -3047.77110659 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80472374 PAW double counting = 5904.72095563 -5843.26715416 entropy T*S EENTRO = 0.01433490 eigenvalues EBANDS = -566.36850479 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34386522 eV energy without entropy = -91.35820012 energy(sigma->0) = -91.34864352 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1296476E-02 (-0.1366125E-04) number of electron 49.9999983 magnetization augmentation part 2.0591146 magnetization Broyden mixing: rms(total) = 0.33890E-02 rms(broyden)= 0.33886E-02 rms(prec ) = 0.47472E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9438 5.9867 2.7163 2.2276 1.8878 1.2323 1.2323 0.9464 0.9464 1.1311 1.1311 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.88773486 -Hartree energ DENC = -3047.98083965 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80995101 PAW double counting = 5906.36634844 -5844.91435849 entropy T*S EENTRO = 0.01431588 eigenvalues EBANDS = -566.16346495 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34516170 eV energy without entropy = -91.35947758 energy(sigma->0) = -91.34993366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.1301864E-02 (-0.3467491E-04) number of electron 49.9999983 magnetization augmentation part 2.0601789 magnetization Broyden mixing: rms(total) = 0.20287E-02 rms(broyden)= 0.20265E-02 rms(prec ) = 0.28585E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9917 6.8284 3.1747 2.5178 1.9771 1.1557 1.1557 1.1885 0.9557 0.9557 0.9995 0.9995 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.88773486 -Hartree energ DENC = -3047.81529737 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79550489 PAW double counting = 5898.76631664 -5837.31148616 entropy T*S EENTRO = 0.01427791 eigenvalues EBANDS = -566.31866553 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34646356 eV energy without entropy = -91.36074147 energy(sigma->0) = -91.35122286 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3241963E-03 (-0.4230380E-05) number of electron 49.9999983 magnetization augmentation part 2.0601686 magnetization Broyden mixing: rms(total) = 0.14289E-02 rms(broyden)= 0.14288E-02 rms(prec ) = 0.18798E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9631 6.9393 3.2071 2.5067 2.2394 1.0653 1.0653 1.3986 1.1171 1.1171 0.9234 0.9888 0.9888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.88773486 -Hartree energ DENC = -3047.83110284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79579196 PAW double counting = 5899.98348655 -5838.52915335 entropy T*S EENTRO = 0.01429626 eigenvalues EBANDS = -566.30299239 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34678776 eV energy without entropy = -91.36108402 energy(sigma->0) = -91.35155318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2664201E-03 (-0.7225986E-05) number of electron 49.9999983 magnetization augmentation part 2.0603034 magnetization Broyden mixing: rms(total) = 0.14429E-02 rms(broyden)= 0.14422E-02 rms(prec ) = 0.17964E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0083 7.2874 3.9624 2.5474 2.3467 1.7914 1.1291 1.1291 1.0556 1.0556 0.9240 0.9240 0.9775 0.9775 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.88773486 -Hartree energ DENC = -3047.77055439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79257308 PAW double counting = 5899.29973916 -5837.84489057 entropy T*S EENTRO = 0.01430973 eigenvalues EBANDS = -566.36111725 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34705418 eV energy without entropy = -91.36136391 energy(sigma->0) = -91.35182409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.8769292E-04 (-0.1530867E-05) number of electron 49.9999983 magnetization augmentation part 2.0600507 magnetization Broyden mixing: rms(total) = 0.61286E-03 rms(broyden)= 0.61265E-03 rms(prec ) = 0.78098E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0063 7.5994 4.2781 2.7038 2.4177 1.8757 0.9781 0.9781 1.1610 1.1610 1.0337 1.0337 0.9349 0.9666 0.9666 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.88773486 -Hartree energ DENC = -3047.79760957 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79472355 PAW double counting = 5900.61588854 -5839.16179104 entropy T*S EENTRO = 0.01430455 eigenvalues EBANDS = -566.33554396 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34714187 eV energy without entropy = -91.36144642 energy(sigma->0) = -91.35191006 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3803461E-04 (-0.1074888E-05) number of electron 49.9999983 magnetization augmentation part 2.0599043 magnetization Broyden mixing: rms(total) = 0.18138E-03 rms(broyden)= 0.18069E-03 rms(prec ) = 0.26488E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0488 7.8740 4.6127 2.8106 2.5244 1.8997 1.8997 0.9986 0.9986 1.1428 1.1428 1.0673 1.0673 0.9230 0.9230 0.8474 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.88773486 -Hartree energ DENC = -3047.80559727 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79540041 PAW double counting = 5900.96698031 -5839.51305070 entropy T*S EENTRO = 0.01430148 eigenvalues EBANDS = -566.32810020 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34717991 eV energy without entropy = -91.36148139 energy(sigma->0) = -91.35194707 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 428 total energy-change (2. order) :-0.2760558E-04 (-0.4593000E-06) number of electron 49.9999983 magnetization augmentation part 2.0599025 magnetization Broyden mixing: rms(total) = 0.15971E-03 rms(broyden)= 0.15957E-03 rms(prec ) = 0.20507E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0364 7.9418 4.8888 2.8870 2.7268 2.2060 1.8744 0.9971 0.9971 1.1444 1.1444 1.0265 1.0265 0.9275 0.9275 0.9334 0.9334 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.88773486 -Hartree energ DENC = -3047.80143706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79523981 PAW double counting = 5901.08581323 -5839.63191764 entropy T*S EENTRO = 0.01429909 eigenvalues EBANDS = -566.33209100 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34720751 eV energy without entropy = -91.36150660 energy(sigma->0) = -91.35197388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.4622675E-05 (-0.1064446E-06) number of electron 49.9999983 magnetization augmentation part 2.0599025 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1079.88773486 -Hartree energ DENC = -3047.80334463 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79534902 PAW double counting = 5901.11920629 -5839.66532362 entropy T*S EENTRO = 0.01430007 eigenvalues EBANDS = -566.33028532 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34721213 eV energy without entropy = -91.36151220 energy(sigma->0) = -91.35197882 -------------------------------------------------------------------------------------------------------- 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 -79.6912 2 -79.7071 3 -79.7255 4 -79.7186 5 -93.1469 6 -93.1335 7 -93.1404 8 -93.1416 9 -39.6946 10 -39.6668 11 -39.6931 12 -39.6388 13 -39.6930 14 -39.6870 15 -40.3151 16 -39.6956 17 -39.6646 18 -40.3248 E-fermi : -5.7231 XC(G=0): -2.5958 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3212 2.00000 2 -23.7986 2.00000 3 -23.7862 2.00000 4 -23.2426 2.00000 5 -14.2745 2.00000 6 -13.0471 2.00000 7 -13.0341 2.00000 8 -11.0448 2.00000 9 -10.2948 2.00000 10 -9.6753 2.00000 11 -9.4133 2.00000 12 -9.1931 2.00000 13 -9.1268 2.00000 14 -8.9519 2.00000 15 -8.7937 2.00000 16 -8.4831 2.00000 17 -8.1215 2.00000 18 -7.6985 2.00000 19 -7.5997 2.00000 20 -7.1480 2.00000 21 -6.9687 2.00000 22 -6.8347 2.00000 23 -6.2367 2.00170 24 -6.1759 2.00622 25 -5.8859 1.98716 26 0.1881 0.00000 27 0.4019 0.00000 28 0.4988 0.00000 29 0.6077 0.00000 30 0.7644 0.00000 31 1.3042 0.00000 32 1.4002 0.00000 33 1.4930 0.00000 34 1.5331 0.00000 35 1.7716 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3217 2.00000 2 -23.7990 2.00000 3 -23.7868 2.00000 4 -23.2432 2.00000 5 -14.2747 2.00000 6 -13.0474 2.00000 7 -13.0345 2.00000 8 -11.0454 2.00000 9 -10.2932 2.00000 10 -9.6773 2.00000 11 -9.4130 2.00000 12 -9.1944 2.00000 13 -9.1276 2.00000 14 -8.9524 2.00000 15 -8.7936 2.00000 16 -8.4837 2.00000 17 -8.1220 2.00000 18 -7.6992 2.00000 19 -7.6008 2.00000 20 -7.1493 2.00000 21 -6.9697 2.00000 22 -6.8357 2.00000 23 -6.2336 2.00183 24 -6.1757 2.00624 25 -5.8933 2.00405 26 0.3204 0.00000 27 0.3399 0.00000 28 0.6095 0.00000 29 0.6742 0.00000 30 0.7268 0.00000 31 0.9360 0.00000 32 1.4300 0.00000 33 1.4516 0.00000 34 1.6726 0.00000 35 1.7255 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 ----------------------------------------------------------------------------------------------- -.354E+02 0.189E+03 0.588E+02 0.364E+02 -.207E+03 -.672E+02 -.103E+01 0.175E+02 0.844E+01 0.926E-04 0.606E-04 0.165E-03 -.118E+03 -.408E+02 0.166E+03 0.120E+03 0.417E+02 -.185E+03 -.200E+01 -.919E+00 0.183E+02 0.211E-03 0.194E-03 -.625E-03 0.712E+02 0.537E+02 -.189E+03 -.662E+02 -.583E+02 0.208E+03 -.504E+01 0.453E+01 -.182E+02 -.349E-04 -.994E-04 0.786E-03 0.958E+02 -.157E+03 0.217E+02 -.109E+03 0.168E+03 -.307E+02 0.131E+02 -.108E+02 0.879E+01 -.156E-04 0.181E-03 0.475E-04 0.113E+03 0.140E+03 -.264E+02 -.116E+03 -.143E+03 0.265E+02 0.257E+01 0.232E+01 0.549E-03 -.395E-03 0.470E-03 0.682E-03 -.169E+03 0.769E+02 0.412E+02 0.172E+03 -.779E+02 -.411E+02 -.331E+01 0.999E+00 -.133E+00 0.201E-03 0.774E-03 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3472121339 eV energy without entropy= -91.3615122026 energy(sigma->0) = -91.35197882 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.974 0.005 4.215 2 1.236 2.975 0.005 4.215 3 1.236 2.972 0.005 4.213 4 1.236 2.975 0.005 4.216 5 0.673 0.955 0.304 1.932 6 0.672 0.956 0.306 1.934 7 0.673 0.959 0.308 1.941 8 0.673 0.956 0.305 1.933 9 0.152 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 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.155 0.001 0.000 0.156 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.155 0.001 0.000 0.156 -------------------------------------------------- tot 9.16 15.73 1.24 26.13 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 159.333 User time (sec): 158.565 System time (sec): 0.768 Elapsed time (sec): 159.477 Maximum memory used (kb): 892040. Average memory used (kb): N/A Minor page faults: 158272 Major page faults: 0 Voluntary context switches: 3117