vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 03:37:27 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 0.217 0.494- 6 1.64 5 1.64 2 0.566 0.453 0.400- 8 1.64 6 1.65 3 0.325 0.350 0.678- 5 1.64 7 1.65 4 0.373 0.579 0.543- 7 1.64 8 1.65 5 0.334 0.216 0.584- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.605 0.299 0.444- 11 1.48 12 1.49 1 1.64 2 1.65 7 0.299 0.513 0.673- 13 1.49 14 1.49 4 1.64 3 1.65 8 0.510 0.598 0.451- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.337 0.097 0.672- 5 1.49 10 0.218 0.213 0.490- 5 1.49 11 0.660 0.229 0.325- 6 1.48 12 0.704 0.304 0.556- 6 1.49 13 0.154 0.541 0.657- 7 1.49 14 0.355 0.570 0.798- 7 1.49 15 0.320 0.898 0.422- 18 0.75 16 0.473 0.678 0.332- 8 1.48 17 0.614 0.664 0.535- 8 1.49 18 0.293 0.855 0.477- 15 0.75 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) 0.472028260 0.216805000 0.494347280 0.566226750 0.452892510 0.400250930 0.324786540 0.350181220 0.677747720 0.373113790 0.579419100 0.542574740 0.333959800 0.215702810 0.583506750 0.604806860 0.299027550 0.444464260 0.298764150 0.512634720 0.672601210 0.509553090 0.598260230 0.451387270 0.336503120 0.096794390 0.672438290 0.218337810 0.212726040 0.489648110 0.659558950 0.229299600 0.325392420 0.703693580 0.303543410 0.556069160 0.153640690 0.540738010 0.656970680 0.354953070 0.569985080 0.797840580 0.320371310 0.897603310 0.421758550 0.472699630 0.677897460 0.332341390 0.613728330 0.664344920 0.534600800 0.293360370 0.854662580 0.477117650 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) 0.47202826 0.21680500 0.49434728 0.56622675 0.45289251 0.40025093 0.32478654 0.35018122 0.67774772 0.37311379 0.57941910 0.54257474 0.33395980 0.21570281 0.58350675 0.60480686 0.29902755 0.44446426 0.29876415 0.51263472 0.67260121 0.50955309 0.59826023 0.45138727 0.33650312 0.09679439 0.67243829 0.21833781 0.21272604 0.48964811 0.65955895 0.22929960 0.32539242 0.70369358 0.30354341 0.55606916 0.15364069 0.54073801 0.65697068 0.35495307 0.56998508 0.79784058 0.32037131 0.89760331 0.42175855 0.47269963 0.67789746 0.33234139 0.61372833 0.66434492 0.53460080 0.29336037 0.85466258 0.47711765 position of ions in cartesian coordinates (Angst): 4.72028260 2.16805000 4.94347280 5.66226750 4.52892510 4.00250930 3.24786540 3.50181220 6.77747720 3.73113790 5.79419100 5.42574740 3.33959800 2.15702810 5.83506750 6.04806860 2.99027550 4.44464260 2.98764150 5.12634720 6.72601210 5.09553090 5.98260230 4.51387270 3.36503120 0.96794390 6.72438290 2.18337810 2.12726040 4.89648110 6.59558950 2.29299600 3.25392420 7.03693580 3.03543410 5.56069160 1.53640690 5.40738010 6.56970680 3.54953070 5.69985080 7.97840580 3.20371310 8.97603310 4.21758550 4.72699630 6.77897460 3.32341390 6.13728330 6.64344920 5.34600800 2.93360370 8.54662580 4.77117650 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1340 Maximum index for augmentation-charges 4061 (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) : 0.3742811E+03 (-0.1428124E+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 = 1071.46873758 -Hartree energ DENC = -2862.91028789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06350774 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01942642 eigenvalues EBANDS = -267.08512131 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.28108052 eV energy without entropy = 374.26165411 energy(sigma->0) = 374.27460505 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 869 total energy-change (2. order) :-0.3709509E+03 (-0.3581056E+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 = 1071.46873758 -Hartree energ DENC = -2862.91028789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06350774 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145608 eigenvalues EBANDS = -638.01809048 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.33014102 eV energy without entropy = 3.32868494 energy(sigma->0) = 3.32965566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1000434E+03 (-0.9971105E+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 = 1071.46873758 -Hartree energ DENC = -2862.91028789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06350774 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01477516 eigenvalues EBANDS = -738.07480869 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.71325811 eV energy without entropy = -96.72803327 energy(sigma->0) = -96.71818316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4546405E+01 (-0.4535815E+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 = 1071.46873758 -Hartree energ DENC = -2862.91028789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06350774 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01876005 eigenvalues EBANDS = -742.62519869 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.25966322 eV energy without entropy = -101.27842327 energy(sigma->0) = -101.26591657 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8891739E-01 (-0.8887742E-01) number of electron 49.9999940 magnetization augmentation part 2.7003654 magnetization Broyden mixing: rms(total) = 0.22699E+01 rms(broyden)= 0.22690E+01 rms(prec ) = 0.27736E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.46873758 -Hartree energ DENC = -2862.91028789 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.06350774 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01837906 eigenvalues EBANDS = -742.71373510 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.34858062 eV energy without entropy = -101.36695968 energy(sigma->0) = -101.35470697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8672436E+01 (-0.3096163E+01) number of electron 49.9999947 magnetization augmentation part 2.1318556 magnetization Broyden mixing: rms(total) = 0.11910E+01 rms(broyden)= 0.11907E+01 rms(prec ) = 0.13236E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1888 1.1888 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.46873758 -Hartree energ DENC = -2964.98771964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.90317775 PAW double counting = 3156.07611702 -3094.46883836 entropy T*S EENTRO = 0.01794024 eigenvalues EBANDS = -637.32071018 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.67614440 eV energy without entropy = -92.69408464 energy(sigma->0) = -92.68212448 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8688844E+00 (-0.1732306E+00) number of electron 49.9999949 magnetization augmentation part 2.0456888 magnetization Broyden mixing: rms(total) = 0.47962E+00 rms(broyden)= 0.47955E+00 rms(prec ) = 0.58355E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2760 1.1139 1.4381 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.46873758 -Hartree energ DENC = -2991.41837485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08594722 PAW double counting = 4873.15928519 -4811.67757893 entropy T*S EENTRO = 0.01583967 eigenvalues EBANDS = -612.07626707 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.80726000 eV energy without entropy = -91.82309967 energy(sigma->0) = -91.81253989 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3766031E+00 (-0.5445869E-01) number of electron 49.9999949 magnetization augmentation part 2.0647125 magnetization Broyden mixing: rms(total) = 0.16303E+00 rms(broyden)= 0.16302E+00 rms(prec ) = 0.22222E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4725 2.1949 1.1112 1.1112 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.46873758 -Hartree energ DENC = -3007.05804552 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.38864430 PAW double counting = 5641.59264932 -5580.12277654 entropy T*S EENTRO = 0.01445578 eigenvalues EBANDS = -597.34947301 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.43065689 eV energy without entropy = -91.44511267 energy(sigma->0) = -91.43547548 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8226499E-01 (-0.1315284E-01) number of electron 49.9999949 magnetization augmentation part 2.0667708 magnetization Broyden mixing: rms(total) = 0.42422E-01 rms(broyden)= 0.42401E-01 rms(prec ) = 0.85563E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5761 2.4311 1.0958 1.0958 1.6816 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.46873758 -Hartree energ DENC = -3022.85798288 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39438315 PAW double counting = 5943.90596771 -5882.48955648 entropy T*S EENTRO = 0.01441464 eigenvalues EBANDS = -582.41950681 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34839190 eV energy without entropy = -91.36280654 energy(sigma->0) = -91.35319678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 776 total energy-change (2. order) : 0.8501339E-02 (-0.4408360E-02) number of electron 49.9999949 magnetization augmentation part 2.0563180 magnetization Broyden mixing: rms(total) = 0.29850E-01 rms(broyden)= 0.29838E-01 rms(prec ) = 0.53055E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6347 2.4598 2.4598 0.9457 1.1543 1.1543 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.46873758 -Hartree energ DENC = -3032.66711950 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77790055 PAW double counting = 5955.36793388 -5893.96611539 entropy T*S EENTRO = 0.01481479 eigenvalues EBANDS = -572.97119368 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33989056 eV energy without entropy = -91.35470535 energy(sigma->0) = -91.34482882 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4195537E-02 (-0.1122339E-02) number of electron 49.9999949 magnetization augmentation part 2.0627861 magnetization Broyden mixing: rms(total) = 0.12794E-01 rms(broyden)= 0.12786E-01 rms(prec ) = 0.29309E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6438 2.7794 2.0238 1.7733 0.9554 1.1654 1.1654 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.46873758 -Hartree energ DENC = -3033.99123700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.69619011 PAW double counting = 5879.41524442 -5817.96866867 entropy T*S EENTRO = 0.01475314 eigenvalues EBANDS = -571.61425687 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34408609 eV energy without entropy = -91.35883923 energy(sigma->0) = -91.34900381 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.3218770E-02 (-0.2877019E-03) number of electron 49.9999949 magnetization augmentation part 2.0637324 magnetization Broyden mixing: rms(total) = 0.11162E-01 rms(broyden)= 0.11161E-01 rms(prec ) = 0.19567E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7444 3.4524 2.5515 1.9413 0.9943 0.9943 1.1386 1.1386 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.46873758 -Hartree energ DENC = -3036.94089476 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78737725 PAW double counting = 5891.83049939 -5830.37909684 entropy T*S EENTRO = 0.01469057 eigenvalues EBANDS = -568.76376925 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34730486 eV energy without entropy = -91.36199543 energy(sigma->0) = -91.35220172 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3546294E-02 (-0.1114558E-03) number of electron 49.9999949 magnetization augmentation part 2.0619561 magnetization Broyden mixing: rms(total) = 0.46631E-02 rms(broyden)= 0.46613E-02 rms(prec ) = 0.93958E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8198 4.2458 2.5357 2.1516 0.9446 1.2123 1.1264 1.1711 1.1711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.46873758 -Hartree energ DENC = -3038.46681452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79851843 PAW double counting = 5891.19904240 -5829.74752474 entropy T*S EENTRO = 0.01474321 eigenvalues EBANDS = -567.25270472 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35085116 eV energy without entropy = -91.36559437 energy(sigma->0) = -91.35576556 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3163050E-02 (-0.7786906E-04) number of electron 49.9999949 magnetization augmentation part 2.0606193 magnetization Broyden mixing: rms(total) = 0.40480E-02 rms(broyden)= 0.40449E-02 rms(prec ) = 0.63974E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8846 5.3242 2.6527 2.2884 1.3461 0.9250 1.1315 1.1315 1.0811 1.0811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.46873758 -Hartree energ DENC = -3039.26055249 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81388383 PAW double counting = 5899.70784268 -5838.25905012 entropy T*S EENTRO = 0.01479237 eigenvalues EBANDS = -566.47481926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35401421 eV energy without entropy = -91.36880658 energy(sigma->0) = -91.35894500 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.1645469E-02 (-0.1730786E-04) number of electron 49.9999949 magnetization augmentation part 2.0604385 magnetization Broyden mixing: rms(total) = 0.34488E-02 rms(broyden)= 0.34484E-02 rms(prec ) = 0.49095E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9772 6.2579 2.8712 2.3976 1.9017 1.1582 1.1582 0.9407 0.9407 1.0731 1.0731 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.46873758 -Hartree energ DENC = -3039.41777619 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81473427 PAW double counting = 5900.15078301 -5838.70259976 entropy T*S EENTRO = 0.01475745 eigenvalues EBANDS = -566.31944722 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35565968 eV energy without entropy = -91.37041712 energy(sigma->0) = -91.36057883 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.1432228E-02 (-0.3227773E-04) number of electron 49.9999949 magnetization augmentation part 2.0616829 magnetization Broyden mixing: rms(total) = 0.17260E-02 rms(broyden)= 0.17237E-02 rms(prec ) = 0.25158E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0080 6.8557 3.1736 2.5413 2.0259 1.2668 1.1507 1.1507 0.9439 0.9439 1.0175 1.0175 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.46873758 -Hartree energ DENC = -3039.28987611 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80084242 PAW double counting = 5893.91679110 -5832.46595076 entropy T*S EENTRO = 0.01473714 eigenvalues EBANDS = -566.43752446 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35709190 eV energy without entropy = -91.37182905 energy(sigma->0) = -91.36200429 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.4479930E-03 (-0.6643157E-05) number of electron 49.9999949 magnetization augmentation part 2.0618016 magnetization Broyden mixing: rms(total) = 0.14263E-02 rms(broyden)= 0.14258E-02 rms(prec ) = 0.18266E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0160 6.9167 3.4584 2.6551 2.3727 1.6149 1.0553 1.0553 0.9252 1.0248 1.0248 1.0445 1.0445 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.46873758 -Hartree energ DENC = -3039.28303183 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79996126 PAW double counting = 5893.85109660 -5832.40044837 entropy T*S EENTRO = 0.01475547 eigenvalues EBANDS = -566.44376180 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35753990 eV energy without entropy = -91.37229537 energy(sigma->0) = -91.36245839 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2608324E-03 (-0.4641568E-05) number of electron 49.9999949 magnetization augmentation part 2.0615202 magnetization Broyden mixing: rms(total) = 0.99078E-03 rms(broyden)= 0.99040E-03 rms(prec ) = 0.12194E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0501 7.3803 4.1923 2.6858 2.3248 1.7765 1.1753 1.1753 1.1033 1.1033 0.9233 0.9233 0.9437 0.9437 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.46873758 -Hartree energ DENC = -3039.27282171 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79976207 PAW double counting = 5894.39472995 -5832.94455225 entropy T*S EENTRO = 0.01476119 eigenvalues EBANDS = -566.45356875 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35780073 eV energy without entropy = -91.37256193 energy(sigma->0) = -91.36272113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.4276234E-04 (-0.6483973E-06) number of electron 49.9999949 magnetization augmentation part 2.0613661 magnetization Broyden mixing: rms(total) = 0.49934E-03 rms(broyden)= 0.49915E-03 rms(prec ) = 0.66017E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0329 7.6025 4.3188 2.7489 2.3061 1.9017 1.0587 1.0587 1.1866 1.1866 1.1173 1.1173 0.9584 0.9492 0.9492 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.46873758 -Hartree energ DENC = -3039.28766422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80100142 PAW double counting = 5895.44135170 -5833.99154956 entropy T*S EENTRO = 0.01475750 eigenvalues EBANDS = -566.43962911 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35784349 eV energy without entropy = -91.37260099 energy(sigma->0) = -91.36276266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 412 total energy-change (2. order) :-0.3715188E-04 (-0.9569330E-06) number of electron 49.9999949 magnetization augmentation part 2.0613862 magnetization Broyden mixing: rms(total) = 0.19492E-03 rms(broyden)= 0.19425E-03 rms(prec ) = 0.27458E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0317 7.8296 4.5774 2.6440 2.6440 1.8797 1.6281 1.0243 1.0243 1.1362 1.1362 1.1083 1.1083 0.9171 0.9171 0.9008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.46873758 -Hartree energ DENC = -3039.27974889 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80081546 PAW double counting = 5895.37681222 -5833.92693128 entropy T*S EENTRO = 0.01475063 eigenvalues EBANDS = -566.44746757 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35788064 eV energy without entropy = -91.37263127 energy(sigma->0) = -91.36279752 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1767465E-04 (-0.2854591E-06) number of electron 49.9999949 magnetization augmentation part 2.0613897 magnetization Broyden mixing: rms(total) = 0.25969E-03 rms(broyden)= 0.25966E-03 rms(prec ) = 0.32748E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0003 7.9105 4.6912 2.6899 2.6899 1.8977 1.8977 1.0569 1.0569 1.1304 1.1304 1.0574 1.0574 0.9272 0.9272 0.9424 0.9424 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.46873758 -Hartree energ DENC = -3039.27356922 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80048549 PAW double counting = 5895.40397967 -5833.95411459 entropy T*S EENTRO = 0.01475046 eigenvalues EBANDS = -566.45331890 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35789832 eV energy without entropy = -91.37264878 energy(sigma->0) = -91.36281514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.4517650E-05 (-0.6235044E-07) number of electron 49.9999949 magnetization augmentation part 2.0613897 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1071.46873758 -Hartree energ DENC = -3039.27394867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80047591 PAW double counting = 5895.48905580 -5834.03919175 entropy T*S EENTRO = 0.01475196 eigenvalues EBANDS = -566.45293486 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35790284 eV energy without entropy = -91.37265479 energy(sigma->0) = -91.36282016 -------------------------------------------------------------------------------------------------------- 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 -79.6894 2 -79.7146 3 -79.7287 4 -79.7087 5 -93.1409 6 -93.1363 7 -93.1486 8 -93.1525 9 -39.6915 10 -39.6519 11 -39.6852 12 -39.6264 13 -39.6920 14 -39.6947 15 -40.4146 16 -39.7331 17 -39.6765 18 -40.4200 E-fermi : -5.7225 XC(G=0): -2.5985 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3125 2.00000 2 -23.8028 2.00000 3 -23.7697 2.00000 4 -23.2368 2.00000 5 -14.2866 2.00000 6 -13.0892 2.00000 7 -13.0091 2.00000 8 -11.0546 2.00000 9 -10.2841 2.00000 10 -9.6587 2.00000 11 -9.3976 2.00000 12 -9.1743 2.00000 13 -9.1475 2.00000 14 -9.0286 2.00000 15 -8.7876 2.00000 16 -8.4973 2.00000 17 -8.1241 2.00000 18 -7.6671 2.00000 19 -7.6345 2.00000 20 -7.1600 2.00000 21 -6.9663 2.00000 22 -6.8436 2.00000 23 -6.2294 2.00198 24 -6.1656 2.00749 25 -5.8846 1.98541 26 0.1905 0.00000 27 0.3957 0.00000 28 0.5201 0.00000 29 0.5760 0.00000 30 0.7507 0.00000 31 1.2995 0.00000 32 1.4061 0.00000 33 1.5117 0.00000 34 1.5457 0.00000 35 1.7760 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3129 2.00000 2 -23.8033 2.00000 3 -23.7702 2.00000 4 -23.2373 2.00000 5 -14.2869 2.00000 6 -13.0897 2.00000 7 -13.0093 2.00000 8 -11.0552 2.00000 9 -10.2824 2.00000 10 -9.6609 2.00000 11 -9.3974 2.00000 12 -9.1751 2.00000 13 -9.1485 2.00000 14 -9.0290 2.00000 15 -8.7878 2.00000 16 -8.4978 2.00000 17 -8.1248 2.00000 18 -7.6676 2.00000 19 -7.6356 2.00000 20 -7.1612 2.00000 21 -6.9670 2.00000 22 -6.8446 2.00000 23 -6.2266 2.00211 24 -6.1653 2.00753 25 -5.8920 2.00256 26 0.3188 0.00000 27 0.3421 0.00000 28 0.5755 0.00000 29 0.6823 0.00000 30 0.7240 0.00000 31 0.9592 0.00000 32 1.4141 0.00000 33 1.5006 0.00000 34 1.6745 0.00000 35 1.7077 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.3129 2.00000 2 -23.8032 2.00000 3 -23.7703 2.00000 4 -23.2372 2.00000 5 -14.2863 2.00000 6 -13.0911 2.00000 7 -13.0095 2.00000 8 -11.0539 2.00000 9 -10.2585 2.00000 10 -9.6352 2.00000 11 -9.4749 2.00000 12 -9.2952 2.00000 13 -9.1426 2.00000 14 -8.9113 2.00000 15 -8.7268 2.00000 16 -8.4984 2.00000 17 -8.1569 2.00000 18 -7.6656 2.00000 19 -7.6349 2.00000 20 -7.1617 2.00000 21 -6.9652 2.00000 22 -6.8561 2.00000 23 -6.2301 2.00195 24 -6.1685 2.00709 25 -5.8811 1.97643 26 0.2763 0.00000 27 0.4535 0.00000 28 0.5047 0.00000 29 0.6527 0.00000 30 0.9369 0.00000 31 1.0778 0.00000 32 1.2896 0.00000 33 1.4433 0.00000 34 1.5908 0.00000 35 1.6897 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.3129 2.00000 2 -23.8033 2.00000 3 -23.7702 2.00000 4 -23.2373 2.00000 5 -14.2869 2.00000 6 -13.0895 2.00000 7 -13.0093 2.00000 8 -11.0550 2.00000 9 -10.2841 2.00000 10 -9.6591 2.00000 11 -9.3980 2.00000 12 -9.1747 2.00000 13 -9.1483 2.00000 14 -9.0294 2.00000 15 -8.7880 2.00000 16 -8.4969 2.00000 17 -8.1251 2.00000 18 -7.6677 2.00000 19 -7.6354 2.00000 20 -7.1614 2.00000 21 -6.9657 2.00000 22 -6.8443 2.00000 23 -6.2299 2.00196 24 -6.1673 2.00726 25 -5.8865 1.98991 26 0.2915 0.00000 27 0.4269 0.00000 28 0.5074 0.00000 29 0.6678 0.00000 30 0.7423 0.00000 31 0.8744 0.00000 32 1.3013 0.00000 33 1.5865 0.00000 34 1.6700 0.00000 35 1.7389 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.3129 2.00000 2 -23.8031 2.00000 3 -23.7702 2.00000 4 -23.2373 2.00000 5 -14.2862 2.00000 6 -13.0913 2.00000 7 -13.0095 2.00000 8 -11.0538 2.00000 9 -10.2566 2.00000 10 -9.6370 2.00000 11 -9.4744 2.00000 12 -9.2951 2.00000 13 -9.1433 2.00000 14 -8.9113 2.00000 15 -8.7265 2.00000 16 -8.4982 2.00000 17 -8.1570 2.00000 18 -7.6655 2.00000 19 -7.6350 2.00000 20 -7.1619 2.00000 21 -6.9653 2.00000 22 -6.8559 2.00000 23 -6.2273 2.00208 24 -6.1671 2.00728 25 -5.8878 1.99313 26 0.3386 0.00000 27 0.5343 0.00000 28 0.5560 0.00000 29 0.6579 0.00000 30 0.9175 0.00000 31 1.0752 0.00000 32 1.2358 0.00000 33 1.4538 0.00000 34 1.5069 0.00000 35 1.5262 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.3129 2.00000 2 -23.8032 2.00000 3 -23.7703 2.00000 4 -23.2372 2.00000 5 -14.2862 2.00000 6 -13.0912 2.00000 7 -13.0095 2.00000 8 -11.0540 2.00000 9 -10.2583 2.00000 10 -9.6352 2.00000 11 -9.4747 2.00000 12 -9.2951 2.00000 13 -9.1433 2.00000 14 -8.9115 2.00000 15 -8.7268 2.00000 16 -8.4974 2.00000 17 -8.1574 2.00000 18 -7.6656 2.00000 19 -7.6349 2.00000 20 -7.1618 2.00000 21 -6.9641 2.00000 22 -6.8557 2.00000 23 -6.2300 2.00195 24 -6.1693 2.00698 25 -5.8821 1.97913 26 0.3717 0.00000 27 0.3981 0.00000 28 0.5741 0.00000 29 0.6971 0.00000 30 0.9250 0.00000 31 1.0294 0.00000 32 1.2501 0.00000 33 1.3691 0.00000 34 1.5312 0.00000 35 1.7398 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.3129 2.00000 2 -23.8033 2.00000 3 -23.7701 2.00000 4 -23.2374 2.00000 5 -14.2869 2.00000 6 -13.0897 2.00000 7 -13.0093 2.00000 8 -11.0551 2.00000 9 -10.2821 2.00000 10 -9.6608 2.00000 11 -9.3974 2.00000 12 -9.1751 2.00000 13 -9.1486 2.00000 14 -9.0295 2.00000 15 -8.7877 2.00000 16 -8.4967 2.00000 17 -8.1252 2.00000 18 -7.6676 2.00000 19 -7.6357 2.00000 20 -7.1617 2.00000 21 -6.9660 2.00000 22 -6.8442 2.00000 23 -6.2264 2.00212 24 -6.1662 2.00741 25 -5.8932 2.00500 26 0.3039 0.00000 27 0.4018 0.00000 28 0.5290 0.00000 29 0.7175 0.00000 30 0.8652 0.00000 31 1.0696 0.00000 32 1.1938 0.00000 33 1.4112 0.00000 34 1.6009 0.00000 35 1.7854 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.3125 2.00000 2 -23.8029 2.00000 3 -23.7698 2.00000 4 -23.2369 2.00000 5 -14.2861 2.00000 6 -13.0911 2.00000 7 -13.0093 2.00000 8 -11.0534 2.00000 9 -10.2561 2.00000 10 -9.6367 2.00000 11 -9.4738 2.00000 12 -9.2947 2.00000 13 -9.1436 2.00000 14 -8.9110 2.00000 15 -8.7262 2.00000 16 -8.4969 2.00000 17 -8.1572 2.00000 18 -7.6649 2.00000 19 -7.6344 2.00000 20 -7.1615 2.00000 21 -6.9639 2.00000 22 -6.8550 2.00000 23 -6.2265 2.00212 24 -6.1678 2.00720 25 -5.8882 1.99391 26 0.3649 0.00000 27 0.4882 0.00000 28 0.5626 0.00000 29 0.6793 0.00000 30 1.0172 0.00000 31 1.2023 0.00000 32 1.2383 0.00000 33 1.4071 0.00000 34 1.5350 0.00000 35 1.6360 0.00000 -------------------------------------------------------------------------------------------------------- soft charge-density along one line, spin component 1 0 1 2 3 4 5 6 7 8 9 total charge-density along one line pseudopotential strength for first ion, spin component: 1 13.681 -16.763 -0.039 -0.019 0.002 0.049 0.024 -0.002 -16.763 20.569 0.050 0.024 -0.002 -0.063 -0.030 0.003 -0.039 0.050 -10.246 0.014 -0.038 12.656 -0.018 0.051 -0.019 0.024 0.014 -10.253 0.065 -0.018 12.665 -0.087 0.002 -0.002 -0.038 0.065 -10.345 0.051 -0.087 12.788 0.049 -0.063 12.656 -0.018 0.051 -15.553 0.025 -0.068 0.024 -0.030 -0.018 12.665 -0.087 0.025 -15.565 0.117 -0.002 0.003 0.051 -0.087 12.788 -0.068 0.117 -15.730 total augmentation occupancy for first ion, spin component: 1 3.017 0.577 0.137 0.064 -0.007 0.055 0.026 -0.003 0.577 0.140 0.126 0.061 -0.007 0.025 0.012 -0.001 0.137 0.126 2.263 -0.030 0.075 0.277 -0.019 0.052 0.064 0.061 -0.030 2.299 -0.126 -0.019 0.291 -0.089 -0.007 -0.007 0.075 -0.126 2.468 0.052 -0.089 0.414 0.055 0.025 0.277 -0.019 0.052 0.038 -0.006 0.015 0.026 0.012 -0.019 0.291 -0.089 -0.006 0.043 -0.025 -0.003 -0.001 0.052 -0.089 0.414 0.015 -0.025 0.078 ------------------------ aborting loop because EDIFF is reached ---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 7.53306 7.53306 7.53306 Ewald 99.07275 1226.63429 -254.24042 -49.02280 -51.77205 -736.17957 Hartree 804.76502 1678.75516 555.75747 -40.31000 -32.37396 -475.77445 E(xc) -204.58384 -204.02041 -204.73073 0.01563 -0.11491 -0.67818 Local -1483.87244 -3464.70781 -888.01419 90.43969 79.81350 1186.12145 n-local 14.94905 14.53896 14.94468 -0.36605 0.31054 1.16273 augment 7.64941 6.96249 7.91316 0.02085 0.07623 0.78704 Kinetic 751.40135 731.58232 757.87023 -0.75683 4.14326 24.48900 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -3.0856515 -2.7219434 -2.9667369 0.0204864 0.0826059 -0.0719902 in kB -4.9437608 -4.3610360 -4.7532387 0.0328229 0.1323494 -0.1153410 external PRESSURE = -4.6860118 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.350E+02 0.184E+03 0.579E+02 0.358E+02 -.200E+03 -.655E+02 -.845E+00 0.159E+02 0.768E+01 0.289E-04 0.232E-03 0.286E-03 -.123E+03 -.434E+02 0.167E+03 0.127E+03 0.446E+02 -.186E+03 -.350E+01 -.135E+01 0.189E+02 0.161E-03 0.208E-03 -.420E-03 0.780E+02 0.575E+02 -.191E+03 -.746E+02 -.629E+02 0.211E+03 -.345E+01 0.541E+01 -.194E+02 -.746E-04 0.547E-05 0.560E-03 0.889E+02 -.156E+03 0.165E+02 -.101E+03 0.166E+03 -.248E+02 0.120E+02 -.953E+01 0.816E+01 -.800E-04 0.219E-03 0.687E-04 0.113E+03 0.141E+03 -.194E+02 -.116E+03 -.143E+03 0.192E+02 0.262E+01 0.217E+01 0.128E+00 -.839E-03 0.230E-03 0.825E-03 -.167E+03 0.785E+02 0.409E+02 0.170E+03 -.799E+02 -.406E+02 -.328E+01 0.137E+01 -.255E+00 0.706E-03 0.783E-03 -.375E-03 0.108E+03 -.902E+02 -.131E+03 -.110E+03 0.921E+02 0.133E+03 0.167E+01 -.182E+01 -.196E+01 0.135E-03 -.194E-03 -.286E-05 -.755E+02 -.154E+03 0.579E+02 0.773E+02 0.157E+03 -.585E+02 -.199E+01 -.305E+01 0.792E+00 -.753E-04 -.208E-03 -.799E-05 0.877E+01 0.410E+02 -.307E+02 -.871E+01 -.436E+02 0.326E+02 -.591E-01 0.258E+01 -.192E+01 -.691E-04 -.538E-04 0.742E-04 0.455E+02 0.157E+02 0.264E+02 -.480E+02 -.158E+02 -.284E+02 0.245E+01 0.708E-01 0.200E+01 -.850E-04 -.160E-05 0.373E-04 -.295E+02 0.261E+02 0.391E+02 0.307E+02 -.276E+02 -.417E+02 -.119E+01 0.152E+01 0.258E+01 0.738E-04 0.392E-06 -.899E-04 -.456E+02 0.802E+01 -.283E+02 0.477E+02 -.792E+01 0.306E+02 -.208E+01 -.836E-01 -.234E+01 0.778E-04 0.494E-04 0.406E-04 0.511E+02 -.161E+02 -.825E+01 -.542E+02 0.166E+02 0.795E+01 0.311E+01 -.611E+00 0.351E+00 -.152E-04 -.102E-04 0.491E-04 -.581E+01 -.242E+02 -.485E+02 0.699E+01 0.254E+02 0.512E+02 -.121E+01 -.123E+01 -.268E+01 0.756E-05 0.166E-04 0.393E-04 0.216E+01 -.131E+02 0.246E+02 -.358E+00 0.160E+02 -.284E+02 -.181E+01 -.287E+01 0.373E+01 0.288E-04 -.226E-04 0.323E-04 0.284E+01 -.326E+02 0.423E+02 -.365E+01 0.343E+02 -.450E+02 0.826E+00 -.176E+01 0.262E+01 0.148E-04 0.321E-04 -.351E-04 -.395E+02 -.325E+02 -.189E+02 0.417E+02 0.339E+02 0.207E+02 -.221E+01 -.141E+01 -.177E+01 -.187E-04 0.917E-05 0.103E-04 0.194E+02 0.255E+01 -.898E+01 -.213E+02 -.545E+01 0.127E+02 0.183E+01 0.291E+01 -.372E+01 0.474E-04 0.617E-05 0.242E-04 ----------------------------------------------------------------------------------------------- -.292E+01 -.823E+01 -.129E+02 0.568E-13 0.187E-13 0.551E-13 0.289E+01 0.822E+01 0.129E+02 0.235E-04 0.130E-02 0.112E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.72028 2.16805 4.94347 -0.064508 -0.047210 0.016435 5.66227 4.52893 4.00251 0.018012 -0.098018 -0.015214 3.24787 3.50181 6.77748 -0.029179 0.036814 0.058841 3.73114 5.79419 5.42575 0.198503 0.054949 -0.184207 3.33960 2.15703 5.83507 0.051484 -0.044897 -0.071492 6.04807 2.99028 4.44464 0.040712 0.025444 -0.018120 2.98764 5.12635 6.72601 0.011277 0.005010 0.004174 5.09553 5.98260 4.51387 -0.188547 -0.054672 0.222118 3.36503 0.96794 6.72438 0.000673 0.034419 0.017709 2.18338 2.12726 4.89648 -0.009132 -0.014486 0.003507 6.59559 2.29300 3.25392 -0.017544 0.023808 -0.005244 7.03694 3.03543 5.56069 -0.003946 0.016810 -0.010814 1.53641 5.40738 6.56971 -0.021905 -0.022492 0.046233 3.54953 5.69985 7.97841 -0.023451 -0.010129 0.005599 3.20371 8.97603 4.21759 -0.003777 0.031530 -0.011117 4.72700 6.77897 3.32341 0.018264 0.014673 -0.068126 6.13728 6.64345 5.34601 0.036065 0.038498 0.004600 2.93360 8.54663 4.77118 -0.013000 0.009949 0.005120 ----------------------------------------------------------------------------------- total drift: -0.027825 -0.011466 0.010770 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3579028368 eV energy without entropy= -91.3726547935 energy(sigma->0) = -91.36282016 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.978 0.005 4.217 2 1.236 2.973 0.005 4.214 3 1.237 2.971 0.005 4.213 4 1.235 2.974 0.005 4.214 5 0.673 0.956 0.305 1.934 6 0.671 0.956 0.306 1.934 7 0.673 0.957 0.307 1.937 8 0.673 0.955 0.304 1.931 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 0.157 0.001 0.000 0.158 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.73 1.24 26.13 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.966 User time (sec): 158.226 System time (sec): 0.740 Elapsed time (sec): 159.160 Maximum memory used (kb): 894404. Average memory used (kb): N/A Minor page faults: 118049 Major page faults: 0 Voluntary context switches: 3038