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 2024.09.03 18:17:16 running on 4 total cores distrk: each k-point on 4 cores, 1 groups distr: one band on NCORE= 1 cores, 4 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 = 2 MAGMOM = 34*0 0.107 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 1.11 0.73 0.32 NPAR = 4 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE H 15Jun2001 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 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 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 = 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 = 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 = 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 Si 05Jan2001 : energy of atom 1 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE O 08Apr2002 : energy of atom 2 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (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 0.133 0.363 0.771- 2 0.603 0.352 0.331- 3 0.841 0.174 0.697- 31 1.84 4 0.536 0.101 0.711- 7 1.47 32 2.66 5 0.069 0.028 0.586- 6 0.118 0.674 0.712- 22 2.37 7 0.566 0.049 0.807- 4 1.47 15 2.25 23 2.64 8 0.202 0.021 0.223- 9 1.60 27 2.41 9 0.390 0.001 0.276- 8 1.60 27 2.17 10 0.572 0.779 0.519- 18 2.04 11 0.618 0.600 0.203- 26 2.19 12 0.085 0.434 0.183- 25 1.80 14 2.08 20 2.41 13 0.058 0.527 0.820- 14 0.966 0.496 0.315- 12 2.08 25 2.15 15 0.792 0.991 0.725- 24 2.22 7 2.25 16 0.328 0.449 1.000- 17 0.591 0.734 0.947- 21 1.83 18 0.575 0.705 0.387- 10 2.04 19 0.244 0.533 0.466- 34 1.21 28 1.61 20 0.977 0.374 0.005- 12 2.41 21 0.799 0.757 0.876- 17 1.83 22 0.397 0.672 0.617- 28 2.22 6 2.37 23 0.588 0.957 0.983- 7 2.64 24 0.019 0.929 0.781- 15 2.22 25 0.081 0.523 0.141- 12 1.80 14 2.15 26 0.587 0.527 0.353- 11 2.19 28 2.44 27 0.296 0.905 0.203- 9 2.17 8 2.41 28 0.412 0.572 0.523- 34 0.96 19 1.61 22 2.22 26 2.44 29 0.767 0.355 0.670- 30 0.491 0.098 0.439- 32 1.84 31 0.063 0.189 0.637- 3 1.84 32 0.713 0.109 0.500- 30 1.84 4 2.66 33 0.013 0.317 0.314- 34 0.291 0.584 0.519- 28 0.96 19 1.21 35 0.349 0.186 0.128- LATTYP: Found a simple orthorhombic cell. ALAT = 7.6631000000 B/A-ratio = 1.4142135689 C/A-ratio = 2.5659458966 Lattice vectors: A1 = ( -7.6631000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 0.0000000000, 10.8372600000) A3 = ( 0.0000000000, 19.6631000000, 0.0000000000) 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 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 orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The dynamic configuration has the point symmetry C_1 . Analysis of structural, dynamic, and magnetic symmetry: ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple orthorhombic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 8 trial point group operations. The overall 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 : 1632.9616 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246 position of ions in fractional coordinates (direct lattice) 0.133386990 0.363007070 0.770685520 0.603190270 0.352457840 0.330570680 0.841147730 0.174487950 0.697134250 0.536200410 0.100880930 0.711008450 0.068557990 0.027679050 0.586484370 0.118298620 0.673736240 0.711559260 0.566362970 0.049290490 0.806650390 0.201860100 0.021231860 0.222822440 0.389927700 0.001106400 0.276250560 0.571793790 0.778997280 0.518654850 0.618265720 0.600313960 0.203373020 0.084556570 0.433942030 0.182808170 0.057592020 0.527452160 0.820402370 0.966060120 0.495707020 0.314553300 0.792119390 0.991207290 0.724996910 0.327950020 0.448696550 0.999861360 0.590578380 0.734115640 0.947254170 0.575191540 0.704795840 0.386560670 0.243973230 0.533042450 0.466457500 0.976800630 0.373858180 0.004608690 0.799301040 0.756883930 0.875830290 0.396691290 0.671946930 0.617400820 0.588287460 0.956674080 0.982604260 0.019414760 0.928847130 0.781302040 0.081176710 0.522641510 0.140875320 0.587399060 0.526708860 0.353040340 0.296187560 0.904895570 0.202894090 0.411716390 0.571739550 0.522705920 0.767214030 0.354680050 0.670115700 0.491020460 0.098368410 0.438797010 0.062691570 0.189274770 0.637418400 0.712786250 0.108902190 0.500397290 0.012713860 0.317191590 0.313680490 0.291160930 0.584197560 0.518797830 0.349239270 0.186484340 0.127574400 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 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 35 35 ---------------------------------------------------------------------------------------- KPOINTS: Automatic mesh Automatic generation of k-mesh. Grid dimensions read from file: generate k-points for: 2 1 2 Generating k-lattice: Cartesian coordinates Fractional coordinates (reciprocal lattice) 0.065247746 0.000000000 0.000000000 0.500000000 0.000000000 0.000000000 0.000000000 0.050856681 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000 0.000000000 0.046137123 0.000000000 0.000000000 0.500000000 Length of vectors 0.065247746 0.050856681 0.046137123 Shift w.r.t. Gamma in fractional coordinates (k-lattice) 0.000000000 0.000000000 0.000000000 Subroutine IBZKPT returns following result: =========================================== Found 4 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 0.000000 0.500000 1.000000 0.500000 0.000000 0.500000 1.000000 Following cartesian coordinates: Coordinates Weight 0.000000 0.000000 0.000000 1.000000 0.065248 0.000000 0.000000 1.000000 0.000000 0.000000 0.046137 1.000000 0.065248 0.000000 0.046137 1.000000 -------------------------------------------------------------------------------------------------------- Dimension of arrays: k-points NKPTS = 4 k-points in BZ NKDIM = 4 number of bands NBANDS= 88 number of dos NEDOS = 301 number of ions NIONS = 35 non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8 total plane-waves NPLWV = 207360 max r-space proj IRMAX = 1449 max aug-charges IRDMAX= 4445 dimension x,y,z NGX = 40 NGY = 96 NGZ = 54 dimension x,y,z NGXF= 80 NGYF= 192 NGZF= 108 support grid NGXF= 80 NGYF= 192 NGZF= 108 ions per type = 32 1 2 NGX,Y,Z is equivalent to a cutoff of 8.68, 8.12, 8.28 a.u. NGXF,Y,Z is equivalent to a cutoff of 17.36, 16.23, 16.57 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 = 2 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. 12.50 32.07 17.67*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= -0.134E-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 = 28.09 16.00 1.00 Ionic Valenz ZVAL = 4.00 6.00 1.00 Atomic Wigner-Seitz radii RWIGS = 1.11 0.73 0.32 virtual crystal weights VCA = 1.00 1.00 1.00 NELECT = 136.0000 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 = 0.28E-07 absolut break condition DEPER = 0.30 relativ break condition TIME = 0.40 timestep for ELM volume/ion in A,a.u. = 46.66 314.85 Fermi-wavevector in a.u.,A,eV,Ry = 0.714928 1.351019 6.954243 0.511122 Thomas-Fermi vector in A = 1.802956 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 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 20 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 : 1632.96 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246 k-points in units of 2pi/SCALE and weight: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.06524775 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.04613712 0.250 0.06524775 0.00000000 0.04613712 0.250 k-points in reciprocal lattice and weights: Automatic mesh 0.00000000 0.00000000 0.00000000 0.250 0.50000000 0.00000000 0.00000000 0.250 0.00000000 0.00000000 0.50000000 0.250 0.50000000 0.00000000 0.50000000 0.250 position of ions in fractional coordinates (direct lattice) 0.13338699 0.36300707 0.77068552 0.60319027 0.35245784 0.33057068 0.84114773 0.17448795 0.69713425 0.53620041 0.10088093 0.71100845 0.06855799 0.02767905 0.58648437 0.11829862 0.67373624 0.71155926 0.56636297 0.04929049 0.80665039 0.20186010 0.02123186 0.22282244 0.38992770 0.00110640 0.27625056 0.57179379 0.77899728 0.51865485 0.61826572 0.60031396 0.20337302 0.08455657 0.43394203 0.18280817 0.05759202 0.52745216 0.82040237 0.96606012 0.49570702 0.31455330 0.79211939 0.99120729 0.72499691 0.32795002 0.44869655 0.99986136 0.59057838 0.73411564 0.94725417 0.57519154 0.70479584 0.38656067 0.24397323 0.53304245 0.46645750 0.97680063 0.37385818 0.00460869 0.79930104 0.75688393 0.87583029 0.39669129 0.67194693 0.61740082 0.58828746 0.95667408 0.98260426 0.01941476 0.92884713 0.78130204 0.08117671 0.52264151 0.14087532 0.58739906 0.52670886 0.35304034 0.29618756 0.90489557 0.20289409 0.41171639 0.57173955 0.52270592 0.76721403 0.35468005 0.67011570 0.49102046 0.09836841 0.43879701 0.06269157 0.18927477 0.63741840 0.71278625 0.10890219 0.50039729 0.01271386 0.31719159 0.31368049 0.29116093 0.58419756 0.51879783 0.34923927 0.18648434 0.12757440 position of ions in cartesian coordinates (Angst): 1.02215784 7.13784432 8.35211936 4.62230736 6.93041375 3.58248041 6.44579917 3.43097401 7.55502512 4.10895736 1.98363181 7.70538343 0.52536673 0.54425593 6.35588360 0.90653415 13.24774306 7.71135271 4.34009608 0.96920383 8.74188001 1.54687413 0.41748419 2.41478472 2.98805496 0.02175525 2.99379914 4.38171299 15.31750142 5.62079746 4.73783204 11.80403343 2.20400629 0.64796545 8.53264553 1.98113967 0.44133341 10.37134457 8.89091379 7.40301531 9.74713670 3.40889590 6.07009010 19.49020806 7.85698001 2.51311380 8.82276513 10.83575752 4.52566118 14.43498924 10.26563973 4.40775029 13.85847108 4.18925849 1.86959126 10.48126700 5.05512121 7.48532091 7.35121078 0.04994557 6.12512380 14.88268440 9.49160057 3.03988502 13.21255968 6.69093321 4.50810563 18.81117810 10.64873784 0.14877725 18.26401400 8.46717335 0.62206525 10.27675228 1.52670247 4.50129774 10.35672899 3.82598996 2.26971489 17.79305208 2.19881601 3.15502387 11.24217195 5.66469996 5.87923783 6.97410929 7.26221807 3.76273889 1.93422788 4.75535728 0.48041177 3.72172873 6.90786893 5.46215231 2.14135465 5.42293554 0.09742758 6.23696995 3.39943703 2.23119532 11.48713504 5.62234697 2.67625545 3.66686023 1.38255694 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 29735 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 29568 k-point 3 : 0.0000 0.0000 0.5000 plane waves: 29692 k-point 4 : 0.5000 0.0000 0.5000 plane waves: 29632 maximum and minimum number of plane-waves per node : 29735 29568 maximum number of plane-waves: 29735 maximum index in each direction: IXMAX= 12 IYMAX= 32 IZMAX= 17 IXMIN= -12 IYMIN= -32 IZMIN= -18 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 50 to avoid them WARNING: aliasing errors must be expected set NGY to 140 to avoid them WARNING: aliasing errors must be expected set NGZ to 72 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 186667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3162. kBytes fftplans : 15017. kBytes grid : 53760. kBytes one-center: 215. kBytes wavefun : 84513. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 25 NGY = 65 NGZ = 35 (NGX = 80 NGY =192 NGZ =108) gives a total of 56875 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 136.0000000 magnetization 0.1070000 keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1352 Maximum index for augmentation-charges 1050 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.151 Maximum number of real-space cells 4x 2x 3 Maximum number of reciprocal cells 2x 4x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 1416 total energy-change (2. order) : 0.5377815E+03 (-0.3826693E+04) number of electron 136.0000000 magnetization 0.1070000 augmentation part 136.0000000 magnetization 0.1070000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1626.78771454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -290.44657429 PAW double counting = 3170.77583059 -2609.60722799 entropy T*S EENTRO = -0.01117497 eigenvalues EBANDS = -179.98881045 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 537.78153910 eV energy without entropy = 537.79271407 energy(sigma->0) = 537.78526409 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.5705432E+03 (-0.5502060E+03) number of electron 136.0000000 magnetization 0.1070000 augmentation part 136.0000000 magnetization 0.1070000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1626.78771454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -290.44657429 PAW double counting = 3170.77583059 -2609.60722799 entropy T*S EENTRO = -0.00165010 eigenvalues EBANDS = -750.54158479 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -32.76171037 eV energy without entropy = -32.76006027 energy(sigma->0) = -32.76116033 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) :-0.7632593E+02 (-0.7368433E+02) number of electron 136.0000000 magnetization 0.1070000 augmentation part 136.0000000 magnetization 0.1070000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1626.78771454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -290.44657429 PAW double counting = 3170.77583059 -2609.60722799 entropy T*S EENTRO = -0.02408584 eigenvalues EBANDS = -826.84508256 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -109.08764388 eV energy without entropy = -109.06355804 energy(sigma->0) = -109.07961526 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.4536980E+01 (-0.4488190E+01) number of electron 136.0000000 magnetization 0.1070000 augmentation part 136.0000000 magnetization 0.1070000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1626.78771454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -290.44657429 PAW double counting = 3170.77583059 -2609.60722799 entropy T*S EENTRO = -0.02218360 eigenvalues EBANDS = -831.38396442 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -113.62462351 eV energy without entropy = -113.60243990 energy(sigma->0) = -113.61722897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 1992 total energy-change (2. order) :-0.1819252E+00 (-0.1814367E+00) number of electron 136.0000051 magnetization 0.0925169 augmentation part -7.9300256 magnetization 0.0839955 Broyden mixing: rms(total) = 0.29102E+01 rms(broyden)= 0.29099E+01 rms(prec ) = 0.34091E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1626.78771454 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -290.44657429 PAW double counting = 3170.77583059 -2609.60722799 entropy T*S EENTRO = -0.02169302 eigenvalues EBANDS = -831.56638017 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -113.80654868 eV energy without entropy = -113.78485566 energy(sigma->0) = -113.79931767 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 2064 total energy-change (2. order) : 0.1252804E+02 (-0.1546340E+02) number of electron 135.9999997 magnetization 0.0866186 augmentation part -8.7792155 magnetization 0.0886381 Broyden mixing: rms(total) = 0.33808E+01 rms(broyden)= 0.33795E+01 rms(prec ) = 0.41492E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.4358 0.4358 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1749.06769906 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -283.46143393 PAW double counting = 5731.45059185 -5173.21551593 entropy T*S EENTRO = -0.01362693 eigenvalues EBANDS = -700.81803524 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.27850849 eV energy without entropy = -101.26488156 energy(sigma->0) = -101.27396618 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 2048 total energy-change (2. order) : 0.1155572E+02 (-0.7828859E+01) number of electron 136.0000051 magnetization 0.0756486 augmentation part -7.5759257 magnetization 0.0586513 Broyden mixing: rms(total) = 0.15491E+01 rms(broyden)= 0.15472E+01 rms(prec ) = 0.18999E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8431 1.3743 0.3119 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1717.96247152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -285.15492267 PAW double counting = 6587.29923073 -6029.04321774 entropy T*S EENTRO = -0.00104771 eigenvalues EBANDS = -718.70757118 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.72278934 eV energy without entropy = -89.72174163 energy(sigma->0) = -89.72244010 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 1808 total energy-change (2. order) : 0.1885707E+01 (-0.3455696E+01) number of electron 136.0000047 magnetization 0.0692460 augmentation part -7.6786928 magnetization 0.0761755 Broyden mixing: rms(total) = 0.12533E+01 rms(broyden)= 0.12531E+01 rms(prec ) = 0.16645E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7466 1.5103 0.3648 0.3648 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1735.41483603 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -283.30574714 PAW double counting = 8753.34638180 -8195.71133667 entropy T*S EENTRO = 0.00849533 eigenvalues EBANDS = -700.60725052 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.83708248 eV energy without entropy = -87.84557781 energy(sigma->0) = -87.83991426 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1851649E+01 (-0.2133835E+01) number of electron 136.0000039 magnetization 0.0566961 augmentation part -7.8861898 magnetization 0.0668582 Broyden mixing: rms(total) = 0.66981E+00 rms(broyden)= 0.66844E+00 rms(prec ) = 0.94076E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7944 1.8547 0.7361 0.3226 0.2643 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1751.87495587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -282.49300351 PAW double counting = 9646.99797952 -9089.68868658 entropy T*S EENTRO = 0.03635120 eigenvalues EBANDS = -682.81032907 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.98543356 eV energy without entropy = -86.02178476 energy(sigma->0) = -85.99755063 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 1864 total energy-change (2. order) : 0.9048790E+00 (-0.5302234E+00) number of electron 136.0000035 magnetization 0.0511929 augmentation part -7.9704463 magnetization 0.0458484 Broyden mixing: rms(total) = 0.46918E+00 rms(broyden)= 0.46901E+00 rms(prec ) = 0.67014E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7980 1.8880 0.9995 0.4006 0.4006 0.3014 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1758.52295200 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.64630710 PAW double counting = 10984.22152641 -10427.20867702 entropy T*S EENTRO = -0.00955357 eigenvalues EBANDS = -675.76180201 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.08055455 eV energy without entropy = -85.07100098 energy(sigma->0) = -85.07737003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 1968 total energy-change (2. order) :-0.1875052E+00 (-0.5531480E+00) number of electron 136.0000011 magnetization 0.0478303 augmentation part -8.3051746 magnetization 0.0208497 Broyden mixing: rms(total) = 0.10408E+01 rms(broyden)= 0.10392E+01 rms(prec ) = 0.13151E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7289 1.8942 1.1409 0.4517 0.4517 0.2746 0.1603 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1760.53392131 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.49351873 PAW double counting = 11315.34987571 -10758.34687194 entropy T*S EENTRO = -0.02251993 eigenvalues EBANDS = -674.06831434 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.26805980 eV energy without entropy = -85.24553987 energy(sigma->0) = -85.26055316 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.4017932E+00 (-0.5319870E+00) number of electron 136.0000039 magnetization 0.0484080 augmentation part -7.8786503 magnetization -0.0205360 Broyden mixing: rms(total) = 0.31325E+00 rms(broyden)= 0.30914E+00 rms(prec ) = 0.40468E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7530 1.9472 1.2667 0.8315 0.3864 0.3864 0.2707 0.1820 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1756.24009211 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.64316424 PAW double counting = 11537.53898783 -10980.51917662 entropy T*S EENTRO = 0.02386174 eigenvalues EBANDS = -677.87389389 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.86626655 eV energy without entropy = -84.89012829 energy(sigma->0) = -84.87422046 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.1119054E+00 (-0.5388894E-01) number of electron 136.0000037 magnetization 0.0635150 augmentation part -7.9419302 magnetization -0.1972554 Broyden mixing: rms(total) = 0.17076E+00 rms(broyden)= 0.17038E+00 rms(prec ) = 0.21138E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6663 1.9429 1.2754 0.8320 0.3846 0.3846 0.2703 0.1846 0.0559 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1758.16937250 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.51078661 PAW double counting = 11656.80392870 -11099.81505656 entropy T*S EENTRO = 0.02765372 eigenvalues EBANDS = -675.93793861 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.75436112 eV energy without entropy = -84.78201484 energy(sigma->0) = -84.76357902 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 1792 total energy-change (2. order) :-0.5622728E-01 (-0.5128699E-01) number of electron 136.0000036 magnetization 0.0512623 augmentation part -7.9571808 magnetization -0.5522396 Broyden mixing: rms(total) = 0.26278E+00 rms(broyden)= 0.26271E+00 rms(prec ) = 0.28114E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6964 1.9677 1.3494 0.9570 0.3470 0.3961 0.3961 0.4061 0.2729 0.1748 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1758.57707039 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.46232023 PAW double counting = 11659.06716993 -11102.07892481 entropy T*S EENTRO = 0.03408592 eigenvalues EBANDS = -675.64073955 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.81058839 eV energy without entropy = -84.84467431 energy(sigma->0) = -84.82195037 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1728 total energy-change (2. order) : 0.4597621E-01 (-0.4107161E-02) number of electron 136.0000037 magnetization 0.0296820 augmentation part -7.9522409 magnetization -0.4072796 Broyden mixing: rms(total) = 0.25076E+00 rms(broyden)= 0.25075E+00 rms(prec ) = 0.28296E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.6652 1.9323 1.4225 0.9247 0.4572 0.4089 0.4089 0.4497 0.2707 0.1756 0.2017 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1758.30514459 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.47198261 PAW double counting = 11667.93780549 -11110.94543979 entropy T*S EENTRO = 0.02970214 eigenvalues EBANDS = -675.85676355 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.76461218 eV energy without entropy = -84.79431432 energy(sigma->0) = -84.77451289 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 1888 total energy-change (2. order) : 0.5776900E-01 (-0.2948590E-01) number of electron 136.0000035 magnetization 0.0436602 augmentation part -7.9773862 magnetization 0.0746429 Broyden mixing: rms(total) = 0.88473E-01 rms(broyden)= 0.88132E-01 rms(prec ) = 0.10272E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7301 1.9005 1.9005 0.8351 0.7367 0.7367 0.3817 0.4033 0.4033 0.1752 0.2793 0.2793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1758.96115812 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.45826743 PAW double counting = 11658.75255490 -11101.76842933 entropy T*S EENTRO = 0.02467549 eigenvalues EBANDS = -675.14342944 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.70684318 eV energy without entropy = -84.73151867 energy(sigma->0) = -84.71506834 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.4197553E-01 (-0.3135340E-01) number of electron 136.0000037 magnetization 0.0226677 augmentation part -7.9314524 magnetization -0.3267610 Broyden mixing: rms(total) = 0.20719E+00 rms(broyden)= 0.20705E+00 rms(prec ) = 0.23254E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7534 1.9363 1.9363 1.2653 0.4127 0.7032 0.7032 0.5393 0.4113 0.4113 0.1751 0.2733 0.2733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1758.90387935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.44939055 PAW double counting = 11607.63033770 -11050.64348660 entropy T*S EENTRO = 0.02687595 eigenvalues EBANDS = -675.25648660 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.74881871 eV energy without entropy = -84.77569466 energy(sigma->0) = -84.75777736 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) : 0.3946613E-01 (-0.1300535E-01) number of electron 136.0000034 magnetization 0.0160772 augmentation part -7.9829989 magnetization 0.0057094 Broyden mixing: rms(total) = 0.52554E-01 rms(broyden)= 0.51978E-01 rms(prec ) = 0.56542E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7118 1.9595 1.9595 1.2513 0.4110 0.6788 0.6788 0.5781 0.4115 0.4115 0.1751 0.2736 0.2736 0.1912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1760.21859257 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.38388529 PAW double counting = 11581.30683721 -11024.33702563 entropy T*S EENTRO = 0.02712360 eigenvalues EBANDS = -673.95102065 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.70935258 eV energy without entropy = -84.73647618 energy(sigma->0) = -84.71839378 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 1648 total energy-change (2. order) :-0.4489311E-02 (-0.1252167E-02) number of electron 136.0000034 magnetization 0.0188658 augmentation part -7.9860561 magnetization 0.0854895 Broyden mixing: rms(total) = 0.59353E-01 rms(broyden)= 0.59268E-01 rms(prec ) = 0.61713E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7460 1.9985 1.9985 1.3521 0.6501 0.4130 0.7224 0.7224 0.5224 0.5224 0.4099 0.4099 0.1751 0.2736 0.2736 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1760.32487902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.37533848 PAW double counting = 11577.97814156 -11021.00991523 entropy T*S EENTRO = 0.02576232 eigenvalues EBANDS = -673.85482379 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.71384189 eV energy without entropy = -84.73960422 energy(sigma->0) = -84.72242933 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 2024 total energy-change (2. order) : 0.1992811E-02 (-0.8406476E-03) number of electron 136.0000034 magnetization 0.0359901 augmentation part -7.9855653 magnetization 0.1159455 Broyden mixing: rms(total) = 0.51138E-01 rms(broyden)= 0.51092E-01 rms(prec ) = 0.54015E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7764 2.1378 2.1378 1.3734 0.8489 0.4138 0.8137 0.8137 0.5305 0.5182 0.5182 0.4097 0.4097 0.1751 0.2730 0.2730 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1760.33490284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.37178009 PAW double counting = 11581.33011765 -11024.36391333 entropy T*S EENTRO = 0.02486844 eigenvalues EBANDS = -673.84344965 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.71184908 eV energy without entropy = -84.73671752 energy(sigma->0) = -84.72013856 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 1952 total energy-change (2. order) :-0.2259310E-02 (-0.2867767E-02) number of electron 136.0000033 magnetization 0.0361071 augmentation part -8.0024639 magnetization -0.0813581 Broyden mixing: rms(total) = 0.84108E-01 rms(broyden)= 0.83927E-01 rms(prec ) = 0.98202E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7556 2.1885 2.1885 0.8425 1.2531 0.4137 0.8812 0.8812 0.6045 0.4169 0.4169 0.4620 0.4100 0.4100 0.1751 0.2729 0.2729 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1760.86100796 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.34269999 PAW double counting = 11568.69503286 -11011.73512984 entropy T*S EENTRO = 0.02397831 eigenvalues EBANDS = -673.34149252 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.71410839 eV energy without entropy = -84.73808670 energy(sigma->0) = -84.72210116 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 1944 total energy-change (2. order) : 0.1722644E-02 (-0.1847088E-02) number of electron 136.0000035 magnetization 0.0394708 augmentation part -7.9759889 magnetization -0.0325244 Broyden mixing: rms(total) = 0.21096E-01 rms(broyden)= 0.20777E-01 rms(prec ) = 0.25046E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7744 2.1994 2.1994 0.8362 1.3628 0.4137 0.7926 0.7926 0.7968 0.7968 0.5089 0.5089 0.4062 0.4062 0.4231 0.1751 0.2728 0.2728 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1760.57159602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.35379943 PAW double counting = 11561.00435843 -11004.03854910 entropy T*S EENTRO = 0.02420366 eigenvalues EBANDS = -673.62421404 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.71238575 eV energy without entropy = -84.73658941 energy(sigma->0) = -84.72045364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 1608 total energy-change (2. order) :-0.2323938E-02 (-0.8082146E-03) number of electron 136.0000034 magnetization 0.0398065 augmentation part -7.9887411 magnetization -0.0546497 Broyden mixing: rms(total) = 0.37745E-01 rms(broyden)= 0.37650E-01 rms(prec ) = 0.43449E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7817 2.2593 2.2593 0.8992 0.7904 1.2817 0.4136 0.8821 0.8821 0.7546 0.7546 0.4842 0.4842 0.4087 0.4087 0.3873 0.1751 0.2727 0.2727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1760.96443902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.33374739 PAW double counting = 11553.74685772 -10996.78286777 entropy T*S EENTRO = 0.02417143 eigenvalues EBANDS = -673.25189541 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.71470969 eV energy without entropy = -84.73888112 energy(sigma->0) = -84.72276683 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 1744 total energy-change (2. order) :-0.1163604E-03 (-0.7037317E-04) number of electron 136.0000034 magnetization 0.0391924 augmentation part -7.9889718 magnetization -0.0540007 Broyden mixing: rms(total) = 0.37912E-01 rms(broyden)= 0.37899E-01 rms(prec ) = 0.43409E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7696 2.2621 2.2621 0.9140 0.8294 1.2844 0.4137 0.9046 0.9046 0.8032 0.8032 0.5026 0.5026 0.4080 0.4080 0.4210 0.1751 0.2726 0.2726 0.2781 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1760.97133538 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.33290174 PAW double counting = 11553.70444133 -10996.74033024 entropy T*S EENTRO = 0.02419792 eigenvalues EBANDS = -673.24610869 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.71482605 eV energy without entropy = -84.73902397 energy(sigma->0) = -84.72289202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 25) --------------------------------------- eigenvalue-minimisations : 1648 total energy-change (2. order) : 0.8380383E-03 (-0.7500534E-04) number of electron 136.0000034 magnetization 0.0395805 augmentation part -7.9875474 magnetization -0.0477664 Broyden mixing: rms(total) = 0.31668E-01 rms(broyden)= 0.31650E-01 rms(prec ) = 0.35809E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7925 2.2887 2.2887 1.1091 1.3224 0.8385 1.0517 1.0517 0.4137 0.8152 0.8152 0.5270 0.5270 0.4151 0.4151 0.4351 0.4351 0.1751 0.3791 0.2727 0.2727 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1760.96509066 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.33140715 PAW double counting = 11554.18540235 -10997.22200369 entropy T*S EENTRO = 0.02445170 eigenvalues EBANDS = -673.25255131 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.71398801 eV energy without entropy = -84.73843972 energy(sigma->0) = -84.72213858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 26) --------------------------------------- eigenvalue-minimisations : 2032 total energy-change (2. order) : 0.6704510E-03 (-0.3026489E-03) number of electron 136.0000034 magnetization 0.0422465 augmentation part -7.9853282 magnetization -0.0335302 Broyden mixing: rms(total) = 0.24073E-01 rms(broyden)= 0.23840E-01 rms(prec ) = 0.26978E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.7683 2.2926 2.2926 1.1509 0.8372 1.3181 1.0371 1.0371 0.4137 0.8160 0.8160 0.5056 0.5056 0.4549 0.4549 0.4068 0.4068 0.3992 0.1751 0.2728 0.2728 0.2684 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1761.04600999 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.32465509 PAW double counting = 11553.61308955 -10996.65093580 entropy T*S EENTRO = 0.02452970 eigenvalues EBANDS = -673.17654667 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.71331756 eV energy without entropy = -84.73784725 energy(sigma->0) = -84.72149412 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 27) --------------------------------------- eigenvalue-minimisations : 1520 total energy-change (2. order) :-0.8274823E-03 (-0.1218675E-03) number of electron 136.0000034 magnetization 0.0374775 augmentation part -7.9826871 magnetization -0.0423774 Broyden mixing: rms(total) = 0.17127E-01 rms(broyden)= 0.16964E-01 rms(prec ) = 0.18592E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.8675 2.3492 2.3492 1.6983 1.3457 0.8340 1.2639 1.2030 1.2030 0.4137 0.7945 0.7945 0.6493 0.6493 0.6337 0.5017 0.5017 0.4105 0.4105 0.1751 0.2727 0.2727 0.3585 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1761.06413014 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.32281044 PAW double counting = 11552.47072464 -10995.50774583 entropy T*S EENTRO = 0.02452883 eigenvalues EBANDS = -673.16192284 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.71414504 eV energy without entropy = -84.73867387 energy(sigma->0) = -84.72232132 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 28) --------------------------------------- eigenvalue-minimisations : 1472 total energy-change (2. order) : 0.5014271E-03 (-0.1942894E-03) number of electron 136.0000034 magnetization 0.0314333 augmentation part -7.9830246 magnetization -0.0396520 Broyden mixing: rms(total) = 0.17396E-01 rms(broyden)= 0.17385E-01 rms(prec ) = 0.19226E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9193 2.8977 2.3991 2.3991 1.2873 1.4861 0.8347 1.1770 1.1770 0.4137 0.7991 0.7991 0.7498 0.7498 0.5329 0.5329 0.5035 0.5035 0.4106 0.4106 0.1751 0.2727 0.2727 0.3594 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1761.03598272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.32504853 PAW double counting = 11552.90240414 -10995.94052644 entropy T*S EENTRO = 0.02484026 eigenvalues EBANDS = -673.18654107 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.71364361 eV energy without entropy = -84.73848387 energy(sigma->0) = -84.72192370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 29) --------------------------------------- eigenvalue-minimisations : 1760 total energy-change (2. order) : 0.1050702E-02 (-0.6367388E-03) number of electron 136.0000034 magnetization 0.0353038 augmentation part -7.9805275 magnetization -0.0295628 Broyden mixing: rms(total) = 0.10592E-01 rms(broyden)= 0.10343E-01 rms(prec ) = 0.11513E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9433 3.0802 2.4592 2.4592 1.2661 1.8219 0.8349 0.4137 0.9804 0.9804 1.0317 1.0317 0.8313 0.8313 0.5794 0.5639 0.5639 0.5050 0.5050 0.4106 0.4106 0.1751 0.2727 0.2727 0.3593 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1760.99413018 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.32652852 PAW double counting = 11552.37713105 -10995.41544252 entropy T*S EENTRO = 0.02488218 eigenvalues EBANDS = -673.22571567 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.71259291 eV energy without entropy = -84.73747509 energy(sigma->0) = -84.72088697 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 30) --------------------------------------- eigenvalue-minimisations : 1800 total energy-change (2. order) :-0.2500664E-03 (-0.1742504E-03) number of electron 136.0000034 magnetization 0.0463498 augmentation part -7.9799706 magnetization -0.0294299 Broyden mixing: rms(total) = 0.96613E-02 rms(broyden)= 0.95756E-02 rms(prec ) = 0.10110E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9477 3.0775 2.4728 2.4728 1.2557 1.8823 0.8349 1.1545 1.1545 1.1564 0.4137 0.9498 0.8117 0.8117 0.6066 0.6066 0.5652 0.5652 0.5004 0.5004 0.4106 0.4106 0.1751 0.2727 0.2727 0.3592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1761.10324248 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.32036168 PAW double counting = 11550.99308161 -10994.03069482 entropy T*S EENTRO = 0.02497188 eigenvalues EBANDS = -673.12380824 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.71284298 eV energy without entropy = -84.73781486 energy(sigma->0) = -84.72116694 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 31) --------------------------------------- eigenvalue-minimisations : 2008 total energy-change (2. order) :-0.1430146E-03 (-0.1166021E-03) number of electron 136.0000035 magnetization 0.0514254 augmentation part -7.9775876 magnetization -0.0625084 Broyden mixing: rms(total) = 0.76904E-02 rms(broyden)= 0.76052E-02 rms(prec ) = 0.89579E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9164 3.0727 2.4714 2.4714 1.8946 1.2567 0.8349 1.1466 1.1466 1.1474 0.4137 0.9552 0.8128 0.8128 0.6127 0.6127 0.5671 0.5671 0.5009 0.5009 0.4106 0.4106 0.1751 0.2727 0.2727 0.3592 0.1262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1761.16229940 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.31585391 PAW double counting = 11550.77217381 -10993.80783343 entropy T*S EENTRO = 0.02493235 eigenvalues EBANDS = -673.07131616 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.71298599 eV energy without entropy = -84.73791835 energy(sigma->0) = -84.72129678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 32) --------------------------------------- eigenvalue-minimisations : 1752 total energy-change (2. order) :-0.1924176E-03 (-0.2388990E-04) number of electron 136.0000035 magnetization 0.0447228 augmentation part -7.9776858 magnetization -0.0838879 Broyden mixing: rms(total) = 0.72313E-02 rms(broyden)= 0.72152E-02 rms(prec ) = 0.82801E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 0.9838 3.0963 2.7319 1.5744 2.1278 2.1278 1.2421 0.8349 1.2915 1.2915 1.2759 0.4137 0.8364 0.8364 0.8225 0.7041 0.7041 0.6533 0.5443 0.5443 0.5041 0.5041 0.4106 0.4106 0.1751 0.2727 0.2727 0.3592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1761.18681521 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.31468363 PAW double counting = 11550.41583621 -10993.45083707 entropy T*S EENTRO = 0.02494182 eigenvalues EBANDS = -673.04883127 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.71317841 eV energy without entropy = -84.73812023 energy(sigma->0) = -84.72149235 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 33) --------------------------------------- eigenvalue-minimisations : 1608 total energy-change (2. order) : 0.1286528E-03 (-0.2739259E-04) number of electron 136.0000035 magnetization 0.0312674 augmentation part -7.9773890 magnetization -0.0749684 Broyden mixing: rms(total) = 0.85806E-02 rms(broyden)= 0.85684E-02 rms(prec ) = 0.10198E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0248 3.1362 2.5278 2.9431 2.1167 2.1167 1.2492 0.8349 1.3984 1.3984 1.4170 0.4137 0.8450 0.8450 0.7940 0.7465 0.7465 0.1751 0.6603 0.4106 0.4106 0.5596 0.5596 0.5017 0.5017 0.2727 0.2727 0.3592 0.4823 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1761.18059865 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.31453084 PAW double counting = 11550.61984668 -10993.65503241 entropy T*S EENTRO = 0.02500662 eigenvalues EBANDS = -673.05495190 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.71304976 eV energy without entropy = -84.73805638 energy(sigma->0) = -84.72138530 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 34) --------------------------------------- eigenvalue-minimisations : 1768 total energy-change (2. order) : 0.2256323E-03 (-0.1241821E-03) number of electron 136.0000035 magnetization 0.0255800 augmentation part -7.9766202 magnetization -0.0408586 Broyden mixing: rms(total) = 0.81835E-02 rms(broyden)= 0.81458E-02 rms(prec ) = 0.99024E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0481 3.3521 2.7209 3.1029 2.2343 2.0205 1.2495 1.6482 0.8349 1.3839 1.3839 0.4137 0.8723 0.8723 0.8121 0.8121 0.8143 0.6245 0.6245 0.4106 0.4106 0.6162 0.5481 0.5481 0.5025 0.5025 0.1751 0.2727 0.2727 0.3592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1761.19575205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.31394223 PAW double counting = 11550.35464930 -10993.38936103 entropy T*S EENTRO = 0.02500366 eigenvalues EBANDS = -673.04063251 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.71282413 eV energy without entropy = -84.73782778 energy(sigma->0) = -84.72115868 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 35) --------------------------------------- eigenvalue-minimisations : 1872 total energy-change (2. order) : 0.1903336E-04 (-0.5656564E-04) number of electron 136.0000035 magnetization 0.0301407 augmentation part -7.9774577 magnetization -0.0171832 Broyden mixing: rms(total) = 0.49291E-02 rms(broyden)= 0.49157E-02 rms(prec ) = 0.60355E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0509 3.3605 2.6465 3.2329 2.2269 2.0231 1.2495 1.6339 0.8349 1.3720 1.3720 0.4137 0.9734 0.9734 0.8652 0.8652 0.8682 0.7083 0.7083 0.5845 0.5845 0.4106 0.4106 0.5890 0.5020 0.5020 0.5365 0.1751 0.2727 0.2727 0.3592 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1761.23787315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.31220319 PAW double counting = 11549.48691237 -10992.52064899 entropy T*S EENTRO = 0.02500718 eigenvalues EBANDS = -673.00121006 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.71280509 eV energy without entropy = -84.73781227 energy(sigma->0) = -84.72114082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 36) --------------------------------------- eigenvalue-minimisations : 1784 total energy-change (2. order) :-0.3533140E-04 (-0.1263798E-04) number of electron 136.0000035 magnetization 0.0324652 augmentation part -7.9775000 magnetization -0.0213344 Broyden mixing: rms(total) = 0.45410E-02 rms(broyden)= 0.45315E-02 rms(prec ) = 0.54626E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0615 3.3808 2.6629 3.3596 2.2413 1.2495 1.8456 1.8456 0.8349 1.4550 1.4550 0.4137 1.1579 1.1579 0.8800 0.8800 0.8180 0.7404 0.7404 0.1751 0.2727 0.2727 0.4106 0.4106 0.6650 0.3592 0.5735 0.5735 0.5016 0.5016 0.5362 0.5362 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1761.26913149 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.31110830 PAW double counting = 11548.75598212 -10991.78850807 entropy T*S EENTRO = 0.02493510 eigenvalues EBANDS = -672.97222052 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.71284042 eV energy without entropy = -84.73777552 energy(sigma->0) = -84.72115212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 37) --------------------------------------- eigenvalue-minimisations : 1840 total energy-change (2. order) :-0.1713018E-04 (-0.1155379E-04) number of electron 136.0000034 magnetization 0.0332570 augmentation part -7.9787076 magnetization -0.0179952 Broyden mixing: rms(total) = 0.24254E-02 rms(broyden)= 0.24115E-02 rms(prec ) = 0.26349E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0317 3.3817 3.3532 2.6593 2.2545 1.2495 1.8453 1.8453 0.8349 1.4482 1.4482 0.4137 1.1518 1.1518 0.8816 0.8816 0.8156 0.7422 0.7422 0.1751 0.2727 0.2727 0.4106 0.4106 0.6674 0.5768 0.5768 0.5017 0.5017 0.5386 0.5386 0.3592 0.1118 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1761.29776566 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.30988910 PAW double counting = 11548.79506272 -10991.82709070 entropy T*S EENTRO = 0.02493280 eigenvalues EBANDS = -672.94531836 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.71285755 eV energy without entropy = -84.73779035 energy(sigma->0) = -84.72116849 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 38) --------------------------------------- eigenvalue-minimisations : 920 total energy-change (2. order) :-0.9755960E-05 (-0.1337026E-05) number of electron 136.0000034 magnetization 0.0332570 augmentation part -7.9787076 magnetization -0.0179952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 24.76344702 Ewald energy TEWEN = -1706.24057695 -Hartree energ DENC = -1761.29878040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = -281.30987670 PAW double counting = 11548.88810723 -10991.92002971 entropy T*S EENTRO = 0.02492433 eigenvalues EBANDS = -672.94442281 atomic energy EATOM = 3755.32434067 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -84.71286731 eV energy without entropy = -84.73779164 energy(sigma->0) 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---------------------------------------- FORCE on cell =-STRESS in cart. coord. units (eV): Direction XX YY ZZ XY YZ ZX -------------------------------------------------------------------------------------- Alpha Z 24.76345 24.76345 24.76345 Ewald -312.26125 -805.12097 -588.86990 138.71307 41.64423 -238.05249 Hartree 735.50883 403.74013 622.27120 83.16680 10.71901 -135.60905 E(xc) -424.42888 -422.60036 -421.98022 0.20949 0.64055 -1.22616 Local -2051.62294 -1266.32321 -1707.84135 -219.97149 -67.21592 378.50132 n-local 1352.05898 1317.53297 1303.85872 1.30332 -8.18666 8.43828 augment -210.33561 -210.80922 -209.02509 -0.14807 -0.09457 -0.13716 Kinetic 994.35194 1009.55273 1009.30509 -4.23287 -4.31589 19.92516 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total 108.0345250 50.7355205 32.4818935 -0.9597462 -26.8092435 31.8398875 in kB 105.9978791 49.7790643 31.8695512 -0.9416533 -26.3038408 31.2396481 external PRESSURE = 62.5488315 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1632.96 direct lattice vectors reciprocal lattice vectors 7.663100000 0.000000000 0.000000000 0.130495491 0.000000000 0.000000000 0.000000000 19.663100000 0.000000000 0.000000000 0.050856681 0.000000000 0.000000000 0.000000000 10.837260000 0.000000000 0.000000000 0.092274246 length of vectors 7.663100000 19.663100000 10.837260000 0.130495491 0.050856681 0.092274246 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.228E+02 0.258E+02 0.104E+02 0.254E+02 -.268E+02 -.117E+02 -.409E+01 0.200E+01 0.237E+01 0.903E-03 -.478E-02 0.314E-02 0.202E+02 0.396E+02 0.460E+01 -.226E+02 -.420E+02 -.503E+01 0.364E+01 0.319E+01 0.925E+00 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----------------------------------------------------------------------------------------------- -.396E+02 0.108E+01 0.471E+00 -.162E-13 0.244E-13 -.302E-13 0.396E+02 -.114E+01 -.439E+00 -.794E-03 0.227E-01 -.737E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 1.02216 7.13784 8.35212 -1.493763 0.924260 0.988996 4.62231 6.93041 3.58248 1.294957 0.821799 0.489155 6.44580 3.43097 7.55503 -10.457387 -1.321575 2.934717 4.10896 1.98363 7.70538 -6.054601 31.843836 -33.872373 0.52537 0.54426 6.35588 -1.618086 -0.075495 1.329581 0.90653 13.24774 7.71135 -0.196006 -0.779377 0.467385 4.34010 0.96920 8.74188 5.924387 -32.731255 34.580331 1.54687 0.41748 2.41478 -25.864714 6.823093 -10.589580 2.98805 0.02176 2.99380 26.286985 -5.105552 11.464789 4.38171 15.31750 5.62080 -0.614515 1.275261 2.572120 4.73783 11.80403 2.20401 0.244755 2.102206 -0.326083 0.64797 8.53265 1.98114 1.353165 -16.568488 0.696897 0.44133 10.37134 8.89091 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2.14135 5.42294 10.418373 1.005821 4.974425 0.09743 6.23697 3.39944 -0.850492 1.869526 -0.744920 2.23120 11.48714 5.62235 -27.918419 13.033850 0.973822 2.67626 3.66686 1.38256 -0.051355 -0.205240 0.166519 ----------------------------------------------------------------------------------- total drift: -0.010659 -0.040831 0.024548 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -84.7128673100 eV energy without entropy= -84.7377916414 energy(sigma->0) = -84.72117542 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 11.2 % volume of typ 2: 0.1 % volume of typ 3: 0.0 % total charge # of ion s p d tot ------------------------------------------ 1 0.892 0.540 0.012 1.444 2 0.952 0.435 0.003 1.389 3 0.850 0.875 0.064 1.789 4 0.909 1.106 0.149 2.164 5 0.894 0.545 0.016 1.455 6 0.872 0.607 0.018 1.498 7 0.884 1.257 0.138 2.279 8 0.892 1.037 0.115 2.044 9 0.871 1.104 0.138 2.113 10 0.869 0.727 0.043 1.639 11 0.875 0.656 0.032 1.563 12 0.789 1.011 0.140 1.940 13 0.909 0.512 0.006 1.427 14 0.844 0.779 0.080 1.703 15 0.792 0.786 0.055 1.632 16 0.908 0.534 0.017 1.459 17 0.881 0.818 0.053 1.752 18 0.836 0.760 0.036 1.632 19 0.877 1.108 0.201 2.186 20 0.885 0.592 0.021 1.497 21 0.871 0.825 0.050 1.745 22 0.793 0.781 0.047 1.621 23 0.928 0.502 0.012 1.441 24 0.886 0.626 0.029 1.541 25 0.836 0.959 0.106 1.901 26 0.825 0.741 0.046 1.613 27 0.881 0.668 0.045 1.594 28 0.871 1.382 0.316 2.569 29 0.923 0.493 0.004 1.420 30 0.866 0.846 0.064 1.776 31 0.891 0.800 0.060 1.750 32 0.849 0.844 0.074 1.767 33 1.316 2.551 0.000 3.867 34 0.285 0.006 0.000 0.291 35 0.103 0.000 0.000 0.103 -------------------------------------------------- tot 29.60 27.81 2.19 59.60 magnetization (x) # of ion s p d tot ------------------------------------------ 1 0.000 0.001 0.000 0.001 2 0.000 -0.007 -0.000 -0.007 3 -0.000 -0.002 -0.000 -0.002 4 0.000 0.003 -0.000 0.003 5 -0.000 0.000 -0.000 0.000 6 -0.000 -0.000 -0.000 -0.000 7 0.000 -0.001 0.000 -0.000 8 0.000 0.002 0.000 0.002 9 0.000 0.001 0.000 0.001 10 0.000 -0.000 -0.000 -0.000 11 -0.000 -0.001 -0.000 -0.001 12 0.000 -0.000 -0.000 -0.000 13 0.000 -0.001 -0.000 -0.001 14 -0.000 0.000 -0.000 0.000 15 0.000 0.000 0.000 0.001 16 -0.000 -0.001 0.000 -0.001 17 0.000 -0.002 -0.000 -0.002 18 0.000 0.000 -0.000 0.000 19 -0.000 -0.000 -0.000 -0.000 20 0.000 0.000 -0.000 0.000 21 0.000 -0.002 -0.000 -0.002 22 -0.000 -0.000 -0.000 -0.000 23 0.000 0.012 0.000 0.012 24 0.000 0.001 0.000 0.001 25 -0.000 -0.000 -0.000 -0.000 26 0.000 0.000 -0.000 0.000 27 0.000 0.003 0.000 0.003 28 -0.000 -0.000 -0.000 -0.000 29 -0.000 0.009 0.000 0.008 30 0.000 0.000 0.000 0.000 31 0.000 -0.002 -0.000 -0.001 32 0.000 0.000 0.000 0.001 33 0.000 0.003 -0.000 0.003 34 -0.000 -0.000 -0.000 -0.000 35 -0.000 0.000 0.000 -0.000 -------------------------------------------------- tot 0.00 0.02 0.00 0.02 total amount of memory used by VASP MPI-rank0 186667. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 3162. kBytes fftplans : 15017. kBytes grid : 53760. kBytes one-center: 215. kBytes wavefun : 84513. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 294.187 User time (sec): 238.124 System time (sec): 56.063 Elapsed time (sec): 307.179 Maximum memory used (kb): 566536. Average memory used (kb): N/A Minor page faults: 288064 Major page faults: 0 Voluntary context switches: 43889