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 00:43:15 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 0.467 0.233 0.488- 5 1.64 6 1.65 2 0.517 0.484 0.403- 6 1.64 8 1.66 3 0.323 0.358 0.680- 7 1.64 5 1.65 4 0.343 0.604 0.578- 18 0.96 7 1.65 5 0.330 0.229 0.577- 10 1.48 9 1.49 1 1.64 3 1.65 6 0.584 0.339 0.440- 11 1.49 12 1.50 2 1.64 1 1.65 7 0.279 0.515 0.700- 14 1.48 13 1.49 3 1.64 4 1.65 8 0.527 0.650 0.402- 16 1.48 17 1.48 15 1.51 2 1.66 9 0.329 0.105 0.660- 5 1.49 10 0.213 0.234 0.485- 5 1.48 11 0.648 0.283 0.317- 6 1.49 12 0.682 0.351 0.551- 6 1.50 13 0.131 0.532 0.695- 7 1.49 14 0.340 0.561 0.828- 7 1.48 15 0.401 0.732 0.393- 8 1.51 16 0.592 0.682 0.272- 8 1.48 17 0.605 0.698 0.518- 8 1.48 18 0.299 0.682 0.542- 4 0.96 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) 0.467139140 0.232866620 0.488132310 0.516556820 0.484484060 0.403466940 0.323008670 0.357908670 0.680162100 0.342979200 0.604371840 0.577813080 0.329675490 0.229193770 0.577423230 0.583549010 0.339112110 0.439603550 0.279284410 0.514584390 0.700479610 0.527123410 0.650237370 0.401751790 0.329103960 0.105459110 0.659962230 0.213437090 0.233869640 0.485164670 0.647665080 0.282876310 0.317441830 0.682283210 0.350512490 0.551290930 0.131275890 0.531518770 0.694920460 0.340257580 0.560859100 0.827587450 0.400903590 0.732423060 0.392867510 0.592351820 0.681610070 0.272474910 0.604972050 0.698431150 0.518403400 0.298519710 0.682199410 0.542111980 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) 0.46713914 0.23286662 0.48813231 0.51655682 0.48448406 0.40346694 0.32300867 0.35790867 0.68016210 0.34297920 0.60437184 0.57781308 0.32967549 0.22919377 0.57742323 0.58354901 0.33911211 0.43960355 0.27928441 0.51458439 0.70047961 0.52712341 0.65023737 0.40175179 0.32910396 0.10545911 0.65996223 0.21343709 0.23386964 0.48516467 0.64766508 0.28287631 0.31744183 0.68228321 0.35051249 0.55129093 0.13127589 0.53151877 0.69492046 0.34025758 0.56085910 0.82758745 0.40090359 0.73242306 0.39286751 0.59235182 0.68161007 0.27247491 0.60497205 0.69843115 0.51840340 0.29851971 0.68219941 0.54211198 position of ions in cartesian coordinates (Angst): 4.67139140 2.32866620 4.88132310 5.16556820 4.84484060 4.03466940 3.23008670 3.57908670 6.80162100 3.42979200 6.04371840 5.77813080 3.29675490 2.29193770 5.77423230 5.83549010 3.39112110 4.39603550 2.79284410 5.14584390 7.00479610 5.27123410 6.50237370 4.01751790 3.29103960 1.05459110 6.59962230 2.13437090 2.33869640 4.85164670 6.47665080 2.82876310 3.17441830 6.82283210 3.50512490 5.51290930 1.31275890 5.31518770 6.94920460 3.40257580 5.60859100 8.27587450 4.00903590 7.32423060 3.92867510 5.92351820 6.81610070 2.72474910 6.04972050 6.98431150 5.18403400 2.98519710 6.82199410 5.42111980 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1349 Maximum index for augmentation-charges 4056 (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 : 632 total energy-change (2. order) : 0.3705821E+03 (-0.1431454E+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 = 1051.86225825 -Hartree energ DENC = -2844.70347695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.23833858 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00288101 eigenvalues EBANDS = -269.53696180 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.58209506 eV energy without entropy = 370.58497607 energy(sigma->0) = 370.58305540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 850 total energy-change (2. order) :-0.3661706E+03 (-0.3533659E+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 = 1051.86225825 -Hartree energ DENC = -2844.70347695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.23833858 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00413671 eigenvalues EBANDS = -635.71460904 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.41146555 eV energy without entropy = 4.40732884 energy(sigma->0) = 4.41008664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.9993494E+02 (-0.9962141E+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 = 1051.86225825 -Hartree energ DENC = -2844.70347695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.23833858 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02532668 eigenvalues EBANDS = -735.67073438 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.52346983 eV energy without entropy = -95.54879650 energy(sigma->0) = -95.53191205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4302548E+01 (-0.4292312E+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 = 1051.86225825 -Hartree energ DENC = -2844.70347695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.23833858 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03768425 eigenvalues EBANDS = -739.98564009 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.82601796 eV energy without entropy = -99.86370222 energy(sigma->0) = -99.83857938 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8207651E-01 (-0.8204369E-01) number of electron 49.9999969 magnetization augmentation part 2.6700951 magnetization Broyden mixing: rms(total) = 0.22164E+01 rms(broyden)= 0.22154E+01 rms(prec ) = 0.27244E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1051.86225825 -Hartree energ DENC = -2844.70347695 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.23833858 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03696087 eigenvalues EBANDS = -740.06699323 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.90809448 eV energy without entropy = -99.94505535 energy(sigma->0) = -99.92041477 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 682 total energy-change (2. order) : 0.8499557E+01 (-0.2999848E+01) number of electron 49.9999978 magnetization augmentation part 2.1165150 magnetization Broyden mixing: rms(total) = 0.11596E+01 rms(broyden)= 0.11593E+01 rms(prec ) = 0.12958E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1792 1.1792 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1051.86225825 -Hartree energ DENC = -2946.99443582 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.87610327 PAW double counting = 3098.25663412 -3036.65842310 entropy T*S EENTRO = 0.02215321 eigenvalues EBANDS = -634.40797879 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.40853766 eV energy without entropy = -91.43069087 energy(sigma->0) = -91.41592206 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8492776E+00 (-0.1757139E+00) number of electron 49.9999980 magnetization augmentation part 2.0286794 magnetization Broyden mixing: rms(total) = 0.47927E+00 rms(broyden)= 0.47920E+00 rms(prec ) = 0.58843E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2689 1.1296 1.4082 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1051.86225825 -Hartree energ DENC = -2973.98805712 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.98342087 PAW double counting = 4718.30047899 -4656.82650089 entropy T*S EENTRO = 0.01940492 eigenvalues EBANDS = -608.54541631 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.55926010 eV energy without entropy = -90.57866502 energy(sigma->0) = -90.56572840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3976821E+00 (-0.5575448E-01) number of electron 49.9999979 magnetization augmentation part 2.0504944 magnetization Broyden mixing: rms(total) = 0.16515E+00 rms(broyden)= 0.16513E+00 rms(prec ) = 0.23056E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4667 2.1870 1.1066 1.1066 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1051.86225825 -Hartree energ DENC = -2989.60257259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.22775164 PAW double counting = 5428.02830539 -5366.56022608 entropy T*S EENTRO = 0.01716624 eigenvalues EBANDS = -593.76941202 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.16157797 eV energy without entropy = -90.17874421 energy(sigma->0) = -90.16730005 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9540751E-01 (-0.1347670E-01) number of electron 49.9999979 magnetization augmentation part 2.0539485 magnetization Broyden mixing: rms(total) = 0.43787E-01 rms(broyden)= 0.43764E-01 rms(prec ) = 0.91670E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5321 2.4025 1.1066 1.1066 1.5129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1051.86225825 -Hartree energ DENC = -3005.95654155 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.23806391 PAW double counting = 5714.43956220 -5653.02419392 entropy T*S EENTRO = 0.01424456 eigenvalues EBANDS = -578.27471510 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06617046 eV energy without entropy = -90.08041502 energy(sigma->0) = -90.07091865 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9474831E-02 (-0.5681167E-02) number of electron 49.9999979 magnetization augmentation part 2.0424175 magnetization Broyden mixing: rms(total) = 0.34929E-01 rms(broyden)= 0.34914E-01 rms(prec ) = 0.59752E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5820 2.3284 2.3284 0.9436 1.1548 1.1548 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1051.86225825 -Hartree energ DENC = -3015.68414495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63247195 PAW double counting = 5747.90665670 -5686.50560213 entropy T*S EENTRO = 0.01268547 eigenvalues EBANDS = -568.91617213 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.05669563 eV energy without entropy = -90.06938110 energy(sigma->0) = -90.06092412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.4251985E-02 (-0.1457743E-02) number of electron 49.9999979 magnetization augmentation part 2.0490889 magnetization Broyden mixing: rms(total) = 0.14428E-01 rms(broyden)= 0.14421E-01 rms(prec ) = 0.33628E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5528 2.6124 2.2301 0.9713 1.1682 1.1673 1.1673 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1051.86225825 -Hartree energ DENC = -3016.46619211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.53147958 PAW double counting = 5674.45252105 -5613.00401528 entropy T*S EENTRO = 0.01270133 eigenvalues EBANDS = -568.08485162 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06094762 eV energy without entropy = -90.07364894 energy(sigma->0) = -90.06518139 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1656137E-02 (-0.4497700E-03) number of electron 49.9999979 magnetization augmentation part 2.0497470 magnetization Broyden mixing: rms(total) = 0.13861E-01 rms(broyden)= 0.13859E-01 rms(prec ) = 0.25063E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5669 2.7035 2.7035 0.9458 1.2009 1.2009 1.1067 1.1067 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1051.86225825 -Hartree energ DENC = -3019.31239152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62939933 PAW double counting = 5686.23538351 -5624.78302202 entropy T*S EENTRO = 0.01252629 eigenvalues EBANDS = -565.34190879 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06260375 eV energy without entropy = -90.07513004 energy(sigma->0) = -90.06677918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3759483E-02 (-0.2919988E-03) number of electron 49.9999979 magnetization augmentation part 2.0469190 magnetization Broyden mixing: rms(total) = 0.77111E-02 rms(broyden)= 0.77077E-02 rms(prec ) = 0.14861E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7317 3.9021 2.3836 2.3836 0.9413 1.1057 1.1057 1.0157 1.0157 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1051.86225825 -Hartree energ DENC = -3020.78988979 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64423222 PAW double counting = 5681.36722564 -5619.91292685 entropy T*S EENTRO = 0.01229239 eigenvalues EBANDS = -563.88470629 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06636324 eV energy without entropy = -90.07865563 energy(sigma->0) = -90.07046070 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.3471360E-02 (-0.1227871E-03) number of electron 49.9999979 magnetization augmentation part 2.0463484 magnetization Broyden mixing: rms(total) = 0.66646E-02 rms(broyden)= 0.66630E-02 rms(prec ) = 0.98847E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7309 4.5168 2.4257 2.4257 1.1792 1.1792 1.0578 0.9059 0.9440 0.9440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1051.86225825 -Hartree energ DENC = -3022.20943159 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68030991 PAW double counting = 5692.16692734 -5630.71076300 entropy T*S EENTRO = 0.01224585 eigenvalues EBANDS = -562.50653255 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.06983460 eV energy without entropy = -90.08208045 energy(sigma->0) = -90.07391655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 733 total energy-change (2. order) :-0.2313066E-02 (-0.4003484E-04) number of electron 49.9999979 magnetization augmentation part 2.0462824 magnetization Broyden mixing: rms(total) = 0.33845E-02 rms(broyden)= 0.33836E-02 rms(prec ) = 0.56468E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8323 5.6576 2.6949 2.1756 1.5947 1.0661 1.0661 1.1403 1.1403 0.9324 0.8549 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1051.86225825 -Hartree energ DENC = -3022.46174201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.67887526 PAW double counting = 5687.35523767 -5625.90066850 entropy T*S EENTRO = 0.01227199 eigenvalues EBANDS = -562.25353153 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07214766 eV energy without entropy = -90.08441965 energy(sigma->0) = -90.07623833 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1638793E-02 (-0.4587752E-04) number of electron 49.9999979 magnetization augmentation part 2.0474295 magnetization Broyden mixing: rms(total) = 0.29411E-02 rms(broyden)= 0.29388E-02 rms(prec ) = 0.42412E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9238 6.2445 3.1076 2.4933 1.9452 1.0611 1.0611 1.1601 1.1601 1.0734 0.9275 0.9275 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1051.86225825 -Hartree energ DENC = -3022.35681418 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66359791 PAW double counting = 5683.37593047 -5621.91922057 entropy T*S EENTRO = 0.01229851 eigenvalues EBANDS = -562.34698803 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07378646 eV energy without entropy = -90.08608496 energy(sigma->0) = -90.07788596 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 679 total energy-change (2. order) :-0.1026458E-02 (-0.1331683E-04) number of electron 49.9999979 magnetization augmentation part 2.0475310 magnetization Broyden mixing: rms(total) = 0.18663E-02 rms(broyden)= 0.18661E-02 rms(prec ) = 0.23443E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9421 6.6782 3.4281 2.5072 2.1831 1.0897 1.0897 1.3680 1.1428 1.1428 0.8872 0.8942 0.8942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1051.86225825 -Hartree energ DENC = -3022.40570595 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66278195 PAW double counting = 5684.87756106 -5623.42151991 entropy T*S EENTRO = 0.01228220 eigenvalues EBANDS = -562.29762170 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07481291 eV energy without entropy = -90.08709511 energy(sigma->0) = -90.07890698 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.3226077E-03 (-0.7325836E-05) number of electron 49.9999979 magnetization augmentation part 2.0473334 magnetization Broyden mixing: rms(total) = 0.94986E-03 rms(broyden)= 0.94896E-03 rms(prec ) = 0.12320E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0117 7.2891 3.8921 2.4779 2.4779 1.6560 1.0968 1.0968 1.1373 1.1373 1.0326 1.0326 0.9129 0.9129 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1051.86225825 -Hartree energ DENC = -3022.38200709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66130364 PAW double counting = 5686.21742337 -5624.76146894 entropy T*S EENTRO = 0.01227503 eigenvalues EBANDS = -562.32007097 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07513552 eV energy without entropy = -90.08741055 energy(sigma->0) = -90.07922720 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 463 total energy-change (2. order) :-0.1427674E-03 (-0.1435237E-05) number of electron 49.9999979 magnetization augmentation part 2.0471701 magnetization Broyden mixing: rms(total) = 0.36938E-03 rms(broyden)= 0.36918E-03 rms(prec ) = 0.50855E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0272 7.5820 4.2522 2.6836 2.2974 1.9931 1.1046 1.1046 1.1309 1.1309 1.2350 1.0451 1.0451 0.8883 0.8883 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1051.86225825 -Hartree energ DENC = -3022.38912604 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66208859 PAW double counting = 5687.48794162 -5626.03232180 entropy T*S EENTRO = 0.01227886 eigenvalues EBANDS = -562.31354897 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07527829 eV energy without entropy = -90.08755715 energy(sigma->0) = -90.07937124 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 453 total energy-change (2. order) :-0.5355551E-04 (-0.1010936E-05) number of electron 49.9999979 magnetization augmentation part 2.0470866 magnetization Broyden mixing: rms(total) = 0.39052E-03 rms(broyden)= 0.39036E-03 rms(prec ) = 0.47794E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0348 7.6853 4.6133 2.7669 2.3562 2.1084 1.6320 1.1126 1.1126 1.1377 1.1377 1.0982 1.0982 0.8852 0.8886 0.8886 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1051.86225825 -Hartree energ DENC = -3022.39696560 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66273836 PAW double counting = 5687.66102345 -5626.20545717 entropy T*S EENTRO = 0.01228097 eigenvalues EBANDS = -562.30636131 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07533184 eV energy without entropy = -90.08761281 energy(sigma->0) = -90.07942550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 447 total energy-change (2. order) :-0.2494698E-04 (-0.3308153E-06) number of electron 49.9999979 magnetization augmentation part 2.0471173 magnetization Broyden mixing: rms(total) = 0.15972E-03 rms(broyden)= 0.15969E-03 rms(prec ) = 0.20689E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0304 7.7909 4.8636 2.7708 2.6204 2.2509 1.7414 1.1148 1.1148 1.1881 1.1881 1.0472 1.0472 0.9111 0.9111 0.9630 0.9630 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1051.86225825 -Hartree energ DENC = -3022.38444835 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66206707 PAW double counting = 5686.91646302 -5625.46071904 entropy T*S EENTRO = 0.01228088 eigenvalues EBANDS = -562.31840984 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07535679 eV energy without entropy = -90.08763768 energy(sigma->0) = -90.07945042 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.6496406E-05 (-0.2234862E-06) number of electron 49.9999979 magnetization augmentation part 2.0471173 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1051.86225825 -Hartree energ DENC = -3022.37604910 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.66159355 PAW double counting = 5686.59592244 -5625.14002732 entropy T*S EENTRO = 0.01228014 eigenvalues EBANDS = -562.32649245 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.07536329 eV energy without entropy = -90.08764342 energy(sigma->0) = -90.07945667 -------------------------------------------------------------------------------------------------------- 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 -79.5887 2 -79.4107 3 -79.7661 4 -79.9292 5 -93.1196 6 -92.9959 7 -93.1483 8 -92.5925 9 -39.7035 10 -39.6428 11 -39.5033 12 -39.4911 13 -39.7842 14 -39.6810 15 -39.5545 16 -39.2310 17 -39.5369 18 -44.2952 E-fermi : -5.5915 XC(G=0): -2.6166 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.5031 2.00000 2 -23.9965 2.00000 3 -23.6219 2.00000 4 -23.2145 2.00000 5 -14.1103 2.00000 6 -13.3193 2.00000 7 -12.7600 2.00000 8 -11.5466 2.00000 9 -10.4746 2.00000 10 -10.0680 2.00000 11 -9.4111 2.00000 12 -9.2716 2.00000 13 -8.9115 2.00000 14 -8.9036 2.00000 15 -8.2904 2.00000 16 -8.1560 2.00000 17 -7.9379 2.00000 18 -7.3337 2.00000 19 -7.2630 2.00000 20 -6.9507 2.00000 21 -6.7925 2.00000 22 -6.2836 2.00001 23 -6.1593 2.00045 24 -6.1147 2.00136 25 -5.7586 1.99734 26 -0.0443 0.00000 27 0.2699 0.00000 28 0.4257 0.00000 29 0.6562 0.00000 30 0.8662 0.00000 31 1.2142 0.00000 32 1.3425 0.00000 33 1.5192 0.00000 34 1.6271 0.00000 35 1.7113 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.5036 2.00000 2 -23.9971 2.00000 3 -23.6223 2.00000 4 -23.2150 2.00000 5 -14.1105 2.00000 6 -13.3198 2.00000 7 -12.7603 2.00000 8 -11.5473 2.00000 9 -10.4734 2.00000 10 -10.0691 2.00000 11 -9.4130 2.00000 12 -9.2717 2.00000 13 -8.9116 2.00000 14 -8.9031 2.00000 15 -8.2908 2.00000 16 -8.1567 2.00000 17 -7.9388 2.00000 18 -7.3342 2.00000 19 -7.2638 2.00000 20 -6.9530 2.00000 21 -6.7935 2.00000 22 -6.2851 2.00001 23 -6.1565 2.00048 24 -6.1169 2.00129 25 -5.7616 2.00380 26 0.1399 0.00000 27 0.2810 0.00000 28 0.4313 0.00000 29 0.6390 0.00000 30 0.7635 0.00000 31 0.9846 0.00000 32 1.2684 0.00000 33 1.4125 0.00000 34 1.6137 0.00000 35 1.6863 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies occupation 1 -24.5034 2.00000 2 -23.9970 2.00000 3 -23.6224 2.00000 4 -23.2150 2.00000 5 -14.1097 2.00000 6 -13.3196 2.00000 7 -12.7624 2.00000 8 -11.5473 2.00000 9 -10.4696 2.00000 10 -10.0688 2.00000 11 -9.4116 2.00000 12 -9.2817 2.00000 13 -8.9087 2.00000 14 -8.9028 2.00000 15 -8.2907 2.00000 16 -8.1584 2.00000 17 -7.9394 2.00000 18 -7.3356 2.00000 19 -7.2592 2.00000 20 -6.9509 2.00000 21 -6.7899 2.00000 22 -6.2774 2.00001 23 -6.1613 2.00042 24 -6.1243 2.00108 25 -5.7563 1.99200 26 -0.0245 0.00000 27 0.3088 0.00000 28 0.3955 0.00000 29 0.6828 0.00000 30 0.9727 0.00000 31 1.0572 0.00000 32 1.1901 0.00000 33 1.5203 0.00000 34 1.6100 0.00000 35 1.6955 0.00000 k-point 4 : 0.0000 0.0000 0.5000 band No. band energies occupation 1 -24.5036 2.00000 2 -23.9970 2.00000 3 -23.6224 2.00000 4 -23.2150 2.00000 5 -14.1105 2.00000 6 -13.3196 2.00000 7 -12.7604 2.00000 8 -11.5474 2.00000 9 -10.4743 2.00000 10 -10.0685 2.00000 11 -9.4117 2.00000 12 -9.2717 2.00000 13 -8.9122 2.00000 14 -8.9045 2.00000 15 -8.2897 2.00000 16 -8.1572 2.00000 17 -7.9389 2.00000 18 -7.3341 2.00000 19 -7.2645 2.00000 20 -6.9514 2.00000 21 -6.7921 2.00000 22 -6.2842 2.00001 23 -6.1614 2.00042 24 -6.1145 2.00136 25 -5.7601 2.00051 26 0.0477 0.00000 27 0.2654 0.00000 28 0.4438 0.00000 29 0.6344 0.00000 30 0.7937 0.00000 31 1.1998 0.00000 32 1.2867 0.00000 33 1.4656 0.00000 34 1.5468 0.00000 35 1.7493 0.00000 k-point 5 : 0.5000 0.5000 0.0000 band No. band energies occupation 1 -24.5034 2.00000 2 -23.9972 2.00000 3 -23.6223 2.00000 4 -23.2149 2.00000 5 -14.1097 2.00000 6 -13.3196 2.00000 7 -12.7623 2.00000 8 -11.5474 2.00000 9 -10.4682 2.00000 10 -10.0695 2.00000 11 -9.4130 2.00000 12 -9.2812 2.00000 13 -8.9082 2.00000 14 -8.9018 2.00000 15 -8.2905 2.00000 16 -8.1586 2.00000 17 -7.9399 2.00000 18 -7.3353 2.00000 19 -7.2588 2.00000 20 -6.9526 2.00000 21 -6.7900 2.00000 22 -6.2783 2.00001 23 -6.1576 2.00047 24 -6.1259 2.00104 25 -5.7586 1.99729 26 0.1208 0.00000 27 0.3106 0.00000 28 0.4901 0.00000 29 0.6010 0.00000 30 0.8083 0.00000 31 1.1279 0.00000 32 1.1720 0.00000 33 1.3724 0.00000 34 1.4868 0.00000 35 1.6248 0.00000 k-point 6 : 0.0000 0.5000 0.5000 band No. band energies occupation 1 -24.5035 2.00000 2 -23.9971 2.00000 3 -23.6224 2.00000 4 -23.2149 2.00000 5 -14.1097 2.00000 6 -13.3196 2.00000 7 -12.7624 2.00000 8 -11.5472 2.00000 9 -10.4692 2.00000 10 -10.0688 2.00000 11 -9.4117 2.00000 12 -9.2812 2.00000 13 -8.9090 2.00000 14 -8.9034 2.00000 15 -8.2894 2.00000 16 -8.1593 2.00000 17 -7.9396 2.00000 18 -7.3351 2.00000 19 -7.2596 2.00000 20 -6.9513 2.00000 21 -6.7888 2.00000 22 -6.2775 2.00001 23 -6.1626 2.00041 24 -6.1234 2.00110 25 -5.7569 1.99343 26 0.0139 0.00000 27 0.2825 0.00000 28 0.4864 0.00000 29 0.7054 0.00000 30 0.9186 0.00000 31 1.0801 0.00000 32 1.2664 0.00000 33 1.4484 0.00000 34 1.5119 0.00000 35 1.5383 0.00000 k-point 7 : 0.5000 0.0000 0.5000 band No. band energies occupation 1 -24.5036 2.00000 2 -23.9969 2.00000 3 -23.6224 2.00000 4 -23.2151 2.00000 5 -14.1106 2.00000 6 -13.3197 2.00000 7 -12.7604 2.00000 8 -11.5475 2.00000 9 -10.4729 2.00000 10 -10.0691 2.00000 11 -9.4131 2.00000 12 -9.2714 2.00000 13 -8.9120 2.00000 14 -8.9034 2.00000 15 -8.2896 2.00000 16 -8.1578 2.00000 17 -7.9391 2.00000 18 -7.3339 2.00000 19 -7.2643 2.00000 20 -6.9529 2.00000 21 -6.7922 2.00000 22 -6.2850 2.00001 23 -6.1572 2.00047 24 -6.1160 2.00132 25 -5.7622 2.00506 26 0.1699 0.00000 27 0.2986 0.00000 28 0.4936 0.00000 29 0.6571 0.00000 30 0.7968 0.00000 31 0.9909 0.00000 32 1.2345 0.00000 33 1.3988 0.00000 34 1.5586 0.00000 35 1.6266 0.00000 k-point 8 : 0.5000 0.5000 0.5000 band No. band energies occupation 1 -24.5031 2.00000 2 -23.9966 2.00000 3 -23.6220 2.00000 4 -23.2146 2.00000 5 -14.1096 2.00000 6 -13.3194 2.00000 7 -12.7620 2.00000 8 -11.5471 2.00000 9 -10.4675 2.00000 10 -10.0692 2.00000 11 -9.4128 2.00000 12 -9.2807 2.00000 13 -8.9086 2.00000 14 -8.9018 2.00000 15 -8.2889 2.00000 16 -8.1593 2.00000 17 -7.9397 2.00000 18 -7.3343 2.00000 19 -7.2587 2.00000 20 -6.9519 2.00000 21 -6.7884 2.00000 22 -6.2777 2.00001 23 -6.1582 2.00046 24 -6.1246 2.00107 25 -5.7586 1.99728 26 0.1431 0.00000 27 0.2918 0.00000 28 0.5279 0.00000 29 0.6252 0.00000 30 0.9149 0.00000 31 1.1670 0.00000 32 1.2566 0.00000 33 1.3565 0.00000 34 1.4099 0.00000 35 1.6616 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 13.662 -16.739 -0.047 -0.020 0.012 0.059 0.025 -0.015 -16.739 20.538 0.060 0.026 -0.015 -0.076 -0.032 0.019 -0.047 0.060 -10.241 0.018 -0.043 12.649 -0.024 0.058 -0.020 0.026 0.018 -10.235 0.063 -0.024 12.640 -0.084 0.012 -0.015 -0.043 0.063 -10.311 0.058 -0.084 12.742 0.059 -0.076 12.649 -0.024 0.058 -15.541 0.032 -0.078 0.025 -0.032 -0.024 12.640 -0.084 0.032 -15.529 0.113 -0.015 0.019 0.058 -0.084 12.742 -0.078 0.113 -15.667 total augmentation occupancy for first ion, spin component: 1 3.006 0.570 0.165 0.070 -0.041 0.067 0.028 -0.017 0.570 0.140 0.154 0.065 -0.038 0.031 0.013 -0.008 0.165 0.154 2.287 -0.038 0.083 0.296 -0.025 0.059 0.070 0.065 -0.038 2.292 -0.117 -0.025 0.290 -0.085 -0.041 -0.038 0.083 -0.117 2.434 0.059 -0.085 0.393 0.067 0.031 0.296 -0.025 0.059 0.043 -0.007 0.017 0.028 0.013 -0.025 0.290 -0.085 -0.007 0.043 -0.024 -0.017 -0.008 0.059 -0.085 0.393 0.017 -0.024 0.072 ------------------------ 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 -66.84700 1223.07511 -104.36800 -46.33482 -126.80245 -684.75569 Hartree 705.32989 1608.21490 708.84375 -24.54289 -65.84860 -492.97378 E(xc) -204.44521 -203.54381 -204.56576 -0.07846 -0.24644 -0.47823 Local -1225.09285 -3374.98868 -1199.38447 63.17749 182.03103 1167.20739 n-local 14.93375 16.28889 16.57729 -1.11351 -0.25062 1.15080 augment 7.85985 5.97540 8.05775 0.65162 0.61828 0.20812 Kinetic 758.96727 713.35189 766.03614 9.10871 10.24326 8.20133 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -1.7612535 -4.0932460 -1.2702480 0.8681336 -0.2555288 -1.4400586 in kB -2.8218405 -6.5581059 -2.0351625 1.3909040 -0.4094024 -2.3072293 external PRESSURE = -3.8050363 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 ----------------------------------------------------------------------------------------------- -.524E+02 0.197E+03 0.657E+02 0.571E+02 -.216E+03 -.740E+02 -.476E+01 0.194E+02 0.822E+01 0.924E-04 -.297E-03 0.102E-04 -.446E+02 -.349E+02 0.141E+03 0.299E+02 0.319E+02 -.147E+03 0.148E+02 0.305E+01 0.688E+01 0.426E-03 0.100E-03 -.209E-04 0.553E+02 0.741E+02 -.177E+03 -.476E+02 -.804E+02 0.194E+03 -.768E+01 0.647E+01 -.161E+02 -.228E-03 -.113E-03 -.763E-05 0.350E+02 -.137E+03 -.122E+02 -.548E+01 0.122E+03 0.352E+01 -.295E+02 0.145E+02 0.882E+01 -.395E-03 0.618E-03 0.216E-03 0.112E+03 0.146E+03 -.101E+02 -.115E+03 -.148E+03 0.926E+01 0.251E+01 0.222E+01 0.877E+00 -.223E-03 -.121E-03 0.973E-04 -.171E+03 0.587E+02 0.455E+02 0.175E+03 -.593E+02 -.456E+02 -.384E+01 0.697E+00 0.521E-01 0.264E-03 -.657E-04 -.104E-03 0.108E+03 -.655E+02 -.145E+03 -.110E+03 0.680E+02 0.147E+03 0.175E+01 -.253E+01 -.172E+01 -.412E-03 -.315E-03 0.644E-03 -.560E+02 -.146E+03 0.598E+02 0.593E+02 0.151E+03 -.617E+02 -.341E+01 -.495E+01 0.174E+01 0.138E-03 0.309E-03 -.132E-03 0.942E+01 0.430E+02 -.263E+02 -.939E+01 -.456E+02 0.281E+02 0.967E-02 0.265E+01 -.178E+01 -.309E-04 -.379E-04 -.334E-04 0.458E+02 0.158E+02 0.273E+02 -.483E+02 -.157E+02 -.293E+02 0.247E+01 -.992E-01 0.199E+01 -.105E-04 -.250E-04 0.174E-04 -.321E+02 0.215E+02 0.397E+02 0.334E+02 -.227E+02 -.423E+02 -.136E+01 0.119E+01 0.260E+01 0.411E-04 -.451E-04 0.105E-04 -.467E+02 0.434E+01 -.274E+02 0.488E+02 -.401E+01 0.296E+02 -.205E+01 -.202E+00 -.233E+01 0.413E-04 -.280E-04 -.306E-04 0.511E+02 -.107E+02 -.124E+02 -.543E+02 0.110E+02 0.124E+02 0.311E+01 -.359E+00 0.135E+00 -.804E-05 0.213E-05 0.298E-04 -.731E+01 -.195E+02 -.490E+02 0.857E+01 0.204E+02 0.518E+02 -.136E+01 -.102E+01 -.273E+01 -.395E-04 0.196E-04 0.226E-04 0.208E+02 -.373E+02 0.233E+02 -.230E+02 0.387E+02 -.237E+02 0.235E+01 -.168E+01 0.271E+00 0.506E-04 0.830E-04 -.169E-04 -.222E+02 -.214E+02 0.388E+02 0.239E+02 0.221E+02 -.416E+02 -.132E+01 -.656E+00 0.276E+01 0.308E-05 0.531E-04 0.118E-04 -.343E+02 -.288E+02 -.224E+02 0.360E+02 0.299E+02 0.249E+02 -.162E+01 -.102E+01 -.250E+01 -.295E-04 0.501E-04 -.521E-04 0.552E+02 -.891E+02 0.310E+02 -.591E+02 0.961E+02 -.343E+02 0.371E+01 -.689E+01 0.332E+01 -.301E-03 0.570E-03 -.214E-03 ----------------------------------------------------------------------------------------------- 0.262E+02 -.307E+02 -.105E+02 -.142E-13 -.284E-13 -.121E-12 -.262E+02 0.307E+02 0.105E+02 -.622E-03 0.759E-03 0.448E-03 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.67139 2.32867 4.88132 0.029116 0.042188 -0.032033 5.16557 4.84484 4.03467 0.082725 0.038698 -0.058847 3.23009 3.57909 6.80162 -0.049182 0.078445 0.017140 3.42979 6.04372 5.77813 0.109111 -0.077398 0.189137 3.29675 2.29194 5.77423 -0.007160 0.037645 0.003028 5.83549 3.39112 4.39604 -0.018481 0.087284 -0.053728 2.79284 5.14584 7.00480 -0.100411 -0.062583 0.205551 5.27123 6.50237 4.01752 -0.109259 -0.139062 -0.165738 3.29104 1.05459 6.59962 0.037927 0.024251 -0.018380 2.13437 2.33870 4.85165 -0.100183 -0.012896 -0.038936 6.47665 2.82876 3.17442 -0.056422 -0.009541 0.042677 6.82283 3.50512 5.51291 -0.023776 0.127044 -0.065072 1.31276 5.31519 6.94920 -0.049729 -0.082915 0.134185 3.40258 5.60859 8.27587 -0.090328 -0.087283 0.124570 4.00904 7.32423 3.92868 0.132154 -0.238753 -0.181997 5.92352 6.81610 2.72475 0.331129 0.089011 -0.125941 6.04972 6.98431 5.18403 0.133763 0.065232 0.022740 2.98520 6.82199 5.42112 -0.250992 0.120634 0.001646 ----------------------------------------------------------------------------------- total drift: -0.011342 -0.001661 -0.006764 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.0753632872 eV energy without entropy= -90.0876434239 energy(sigma->0) = -90.07945667 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.238 2.970 0.005 4.213 2 1.232 2.972 0.005 4.209 3 1.235 2.974 0.005 4.214 4 1.244 2.968 0.010 4.222 5 0.672 0.958 0.306 1.936 6 0.669 0.952 0.305 1.926 7 0.675 0.966 0.304 1.945 8 0.682 0.960 0.206 1.847 9 0.152 0.001 0.000 0.153 10 0.153 0.001 0.000 0.154 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.152 0.001 0.000 0.153 16 0.153 0.001 0.000 0.154 17 0.152 0.001 0.000 0.152 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.73 1.15 26.05 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.295 User time (sec): 159.079 System time (sec): 1.216 Elapsed time (sec): 160.606 Maximum memory used (kb): 882596. Average memory used (kb): N/A Minor page faults: 118100 Major page faults: 0 Voluntary context switches: 3855