vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 20:29:01 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 0.473 0.211 0.500- 5 1.64 6 1.64 2 0.565 0.446 0.402- 8 1.64 6 1.64 3 0.326 0.354 0.677- 7 1.64 5 1.65 4 0.371 0.580 0.535- 7 1.64 8 1.65 5 0.338 0.212 0.594- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.605 0.292 0.446- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.295 0.515 0.666- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.510 0.593 0.449- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.348 0.103 0.694- 5 1.48 10 0.219 0.196 0.505- 5 1.49 11 0.655 0.222 0.326- 6 1.48 12 0.707 0.298 0.555- 6 1.49 13 0.149 0.538 0.648- 7 1.49 14 0.347 0.578 0.790- 7 1.49 15 0.314 0.928 0.415- 18 0.75 16 0.480 0.671 0.326- 8 1.48 17 0.614 0.659 0.534- 8 1.49 18 0.295 0.877 0.468- 15 0.75 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.472636170 0.210568000 0.500363040 0.565019580 0.445610560 0.402456630 0.325525080 0.353854040 0.676905960 0.370547090 0.580044280 0.534821350 0.337786130 0.212085830 0.594056770 0.604569890 0.292266010 0.446429390 0.295106850 0.515052260 0.665627180 0.510292560 0.593323380 0.448927590 0.347815140 0.102761850 0.693994410 0.219389560 0.195921030 0.505181330 0.655068630 0.222075180 0.325863940 0.706659980 0.297534580 0.554958450 0.149243850 0.537870780 0.647896600 0.346810970 0.578083990 0.790040970 0.314015570 0.927546440 0.415385640 0.480497400 0.671018500 0.326177710 0.613623340 0.659404230 0.533683010 0.295478330 0.877497030 0.468288030 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) 0.47263617 0.21056800 0.50036304 0.56501958 0.44561056 0.40245663 0.32552508 0.35385404 0.67690596 0.37054709 0.58004428 0.53482135 0.33778613 0.21208583 0.59405677 0.60456989 0.29226601 0.44642939 0.29510685 0.51505226 0.66562718 0.51029256 0.59332338 0.44892759 0.34781514 0.10276185 0.69399441 0.21938956 0.19592103 0.50518133 0.65506863 0.22207518 0.32586394 0.70665998 0.29753458 0.55495845 0.14924385 0.53787078 0.64789660 0.34681097 0.57808399 0.79004097 0.31401557 0.92754644 0.41538564 0.48049740 0.67101850 0.32617771 0.61362334 0.65940423 0.53368301 0.29547833 0.87749703 0.46828803 position of ions in cartesian coordinates (Angst): 4.72636170 2.10568000 5.00363040 5.65019580 4.45610560 4.02456630 3.25525080 3.53854040 6.76905960 3.70547090 5.80044280 5.34821350 3.37786130 2.12085830 5.94056770 6.04569890 2.92266010 4.46429390 2.95106850 5.15052260 6.65627180 5.10292560 5.93323380 4.48927590 3.47815140 1.02761850 6.93994410 2.19389560 1.95921030 5.05181330 6.55068630 2.22075180 3.25863940 7.06659980 2.97534580 5.54958450 1.49243850 5.37870780 6.47896600 3.46810970 5.78083990 7.90040970 3.14015570 9.27546440 4.15385640 4.80497400 6.71018500 3.26177710 6.13623340 6.59404230 5.33683010 2.95478330 8.77497030 4.68288030 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1342 Maximum index for augmentation-charges 4059 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3740860E+03 (-0.1428091E+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 = 1065.66121807 -Hartree energ DENC = -2857.13638460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04148396 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02276619 eigenvalues EBANDS = -267.22790004 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.08600157 eV energy without entropy = 374.06323538 energy(sigma->0) = 374.07841284 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.3707215E+03 (-0.3574042E+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 = 1065.66121807 -Hartree energ DENC = -2857.13638460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04148396 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00145387 eigenvalues EBANDS = -637.92806318 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.36452611 eV energy without entropy = 3.36307224 energy(sigma->0) = 3.36404149 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.1000069E+03 (-0.9967542E+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 = 1065.66121807 -Hartree energ DENC = -2857.13638460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04148396 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01388431 eigenvalues EBANDS = -737.94743844 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.64241871 eV energy without entropy = -96.65630302 energy(sigma->0) = -96.64704681 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.4635610E+01 (-0.4625501E+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 = 1065.66121807 -Hartree energ DENC = -2857.13638460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04148396 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01731831 eigenvalues EBANDS = -742.58648235 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.27802861 eV energy without entropy = -101.29534692 energy(sigma->0) = -101.28380138 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9105387E-01 (-0.9101475E-01) number of electron 49.9999973 magnetization augmentation part 2.7012944 magnetization Broyden mixing: rms(total) = 0.22696E+01 rms(broyden)= 0.22687E+01 rms(prec ) = 0.27733E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.66121807 -Hartree energ DENC = -2857.13638460 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.04148396 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01700871 eigenvalues EBANDS = -742.67722661 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.36908248 eV energy without entropy = -101.38609119 energy(sigma->0) = -101.37475205 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8675578E+01 (-0.3099926E+01) number of electron 49.9999975 magnetization augmentation part 2.1320648 magnetization Broyden mixing: rms(total) = 0.11908E+01 rms(broyden)= 0.11905E+01 rms(prec ) = 0.13232E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1877 1.1877 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.66121807 -Hartree energ DENC = -2959.22412966 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.88718100 PAW double counting = 3155.68742646 -3094.08090452 entropy T*S EENTRO = 0.01602928 eigenvalues EBANDS = -637.27547619 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.69350435 eV energy without entropy = -92.70953363 energy(sigma->0) = -92.69884744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8714272E+00 (-0.1695917E+00) number of electron 49.9999975 magnetization augmentation part 2.0469522 magnetization Broyden mixing: rms(total) = 0.47948E+00 rms(broyden)= 0.47942E+00 rms(prec ) = 0.58316E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2761 1.1101 1.4422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.66121807 -Hartree energ DENC = -2985.52464116 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.06711611 PAW double counting = 4869.45150569 -4807.96908667 entropy T*S EENTRO = 0.01445632 eigenvalues EBANDS = -612.15779666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.82207710 eV energy without entropy = -91.83653342 energy(sigma->0) = -91.82689587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3764248E+00 (-0.5379165E-01) number of electron 49.9999975 magnetization augmentation part 2.0652134 magnetization Broyden mixing: rms(total) = 0.16297E+00 rms(broyden)= 0.16296E+00 rms(prec ) = 0.22187E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4729 2.1941 1.1122 1.1122 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.66121807 -Hartree energ DENC = -3001.22584495 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.37850044 PAW double counting = 5642.44020086 -5580.97148007 entropy T*S EENTRO = 0.01353848 eigenvalues EBANDS = -597.37693637 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.44565234 eV energy without entropy = -91.45919082 energy(sigma->0) = -91.45016516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8142125E-01 (-0.1324368E-01) number of electron 49.9999976 magnetization augmentation part 2.0674977 magnetization Broyden mixing: rms(total) = 0.42345E-01 rms(broyden)= 0.42323E-01 rms(prec ) = 0.85158E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5697 2.4224 1.0957 1.0957 1.6652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.66121807 -Hartree energ DENC = -3016.96182587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38270200 PAW double counting = 5941.24826798 -5879.83230333 entropy T*S EENTRO = 0.01353651 eigenvalues EBANDS = -582.51097764 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36423109 eV energy without entropy = -91.37776760 energy(sigma->0) = -91.36874326 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) : 0.8177530E-02 (-0.4336678E-02) number of electron 49.9999976 magnetization augmentation part 2.0569991 magnetization Broyden mixing: rms(total) = 0.29757E-01 rms(broyden)= 0.29745E-01 rms(prec ) = 0.52898E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6368 2.4614 2.4614 0.9462 1.1575 1.1575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.66121807 -Hartree energ DENC = -3026.64443802 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.76188557 PAW double counting = 5951.65595071 -5890.25441279 entropy T*S EENTRO = 0.01379595 eigenvalues EBANDS = -573.18520424 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.35605356 eV energy without entropy = -91.36984951 energy(sigma->0) = -91.36065221 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) :-0.4288309E-02 (-0.1130773E-02) number of electron 49.9999976 magnetization augmentation part 2.0637462 magnetization Broyden mixing: rms(total) = 0.12836E-01 rms(broyden)= 0.12828E-01 rms(prec ) = 0.29219E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6530 2.8021 2.0540 1.7882 0.9507 1.1614 1.1614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.66121807 -Hartree energ DENC = -3027.97337266 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68176705 PAW double counting = 5877.59891906 -5816.15221273 entropy T*S EENTRO = 0.01375007 eigenvalues EBANDS = -571.82556192 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36034187 eV energy without entropy = -91.37409194 energy(sigma->0) = -91.36492522 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 617 total energy-change (2. order) :-0.3258024E-02 (-0.2825309E-03) number of electron 49.9999976 magnetization augmentation part 2.0642507 magnetization Broyden mixing: rms(total) = 0.10648E-01 rms(broyden)= 0.10647E-01 rms(prec ) = 0.18923E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7582 3.5102 2.5403 1.9919 0.9886 0.9886 1.1438 1.1438 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.66121807 -Hartree energ DENC = -3031.03218683 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.77783969 PAW double counting = 5890.16480216 -5828.71425679 entropy T*S EENTRO = 0.01372737 eigenvalues EBANDS = -568.86989477 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36359989 eV energy without entropy = -91.37732726 energy(sigma->0) = -91.36817568 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 693 total energy-change (2. order) :-0.3688529E-02 (-0.1158903E-03) number of electron 49.9999976 magnetization augmentation part 2.0623561 magnetization Broyden mixing: rms(total) = 0.42835E-02 rms(broyden)= 0.42815E-02 rms(prec ) = 0.88799E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8612 4.4189 2.5571 2.1692 1.4360 0.9519 1.0357 1.1606 1.1606 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.66121807 -Hartree energ DENC = -3032.53270060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78819119 PAW double counting = 5889.49743236 -5828.04707430 entropy T*S EENTRO = 0.01376094 eigenvalues EBANDS = -567.38326727 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.36728842 eV energy without entropy = -91.38104936 energy(sigma->0) = -91.37187540 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 653 total energy-change (2. order) :-0.3305605E-02 (-0.6929822E-04) number of electron 49.9999976 magnetization augmentation part 2.0614686 magnetization Broyden mixing: rms(total) = 0.37508E-02 rms(broyden)= 0.37484E-02 rms(prec ) = 0.59167E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8936 5.3959 2.6563 2.2845 1.4515 0.9239 1.1001 1.1001 1.0650 1.0650 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.66121807 -Hartree energ DENC = -3033.24734833 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79884943 PAW double counting = 5896.86590723 -5835.41766000 entropy T*S EENTRO = 0.01378691 eigenvalues EBANDS = -566.68049854 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.37059403 eV energy without entropy = -91.38438094 energy(sigma->0) = -91.37518967 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1283669E-02 (-0.1221366E-04) number of electron 49.9999976 magnetization augmentation part 2.0613004 magnetization Broyden mixing: rms(total) = 0.31218E-02 rms(broyden)= 0.31215E-02 rms(prec ) = 0.45655E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9958 6.2935 2.8717 2.4010 1.9239 1.1856 1.1856 0.9521 0.9521 1.0961 1.0961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.66121807 -Hartree energ DENC = -3033.36767433 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79966574 PAW double counting = 5896.95914884 -5835.51150072 entropy T*S EENTRO = 0.01377226 eigenvalues EBANDS = -566.56165875 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.37187770 eV energy without entropy = -91.38564995 energy(sigma->0) = -91.37646845 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.1460729E-02 (-0.3257551E-04) number of electron 49.9999976 magnetization augmentation part 2.0624410 magnetization Broyden mixing: rms(total) = 0.18169E-02 rms(broyden)= 0.18147E-02 rms(prec ) = 0.25683E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0252 6.9075 3.2421 2.5421 2.0396 1.3028 1.1516 1.1516 0.9485 0.9485 1.0213 1.0213 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.66121807 -Hartree energ DENC = -3033.24807093 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78666821 PAW double counting = 5891.46109558 -5830.01102393 entropy T*S EENTRO = 0.01375793 eigenvalues EBANDS = -566.67213455 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.37333843 eV energy without entropy = -91.38709636 energy(sigma->0) = -91.37792440 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3712201E-03 (-0.5201979E-05) number of electron 49.9999976 magnetization augmentation part 2.0624661 magnetization Broyden mixing: rms(total) = 0.12664E-02 rms(broyden)= 0.12661E-02 rms(prec ) = 0.16362E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0539 7.0276 3.5595 2.6505 2.4200 1.6990 0.9250 1.0010 1.0010 1.1104 1.1104 1.0713 1.0713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.66121807 -Hartree energ DENC = -3033.24815377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78627133 PAW double counting = 5891.56554447 -5830.11575458 entropy T*S EENTRO = 0.01376750 eigenvalues EBANDS = -566.67175386 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.37370965 eV energy without entropy = -91.38747715 energy(sigma->0) = -91.37829881 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 578 total energy-change (2. order) :-0.2580644E-03 (-0.4631629E-05) number of electron 49.9999976 magnetization augmentation part 2.0622772 magnetization Broyden mixing: rms(total) = 0.82573E-03 rms(broyden)= 0.82529E-03 rms(prec ) = 0.99745E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0640 7.3901 4.2165 2.6616 2.4234 1.8221 0.9964 0.9964 1.1591 1.1591 1.0823 1.0823 0.9214 0.9214 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.66121807 -Hartree energ DENC = -3033.22547917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78558726 PAW double counting = 5891.66393843 -5830.21423399 entropy T*S EENTRO = 0.01377040 eigenvalues EBANDS = -566.69391992 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.37396771 eV energy without entropy = -91.38773811 energy(sigma->0) = -91.37855784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.3689625E-04 (-0.5689136E-06) number of electron 49.9999976 magnetization augmentation part 2.0621241 magnetization Broyden mixing: rms(total) = 0.43251E-03 rms(broyden)= 0.43235E-03 rms(prec ) = 0.56668E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0393 7.6064 4.3223 2.7158 2.3908 1.8686 1.0805 1.0805 1.1894 1.1894 1.1194 1.1194 0.9587 0.9587 0.9499 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.66121807 -Hartree energ DENC = -3033.24246998 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78687370 PAW double counting = 5892.73756040 -5831.28829540 entropy T*S EENTRO = 0.01377018 eigenvalues EBANDS = -566.67781277 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.37400461 eV energy without entropy = -91.38777479 energy(sigma->0) = -91.37859467 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 407 total energy-change (2. order) :-0.2873744E-04 (-0.4520972E-06) number of electron 49.9999976 magnetization augmentation part 2.0620830 magnetization Broyden mixing: rms(total) = 0.16452E-03 rms(broyden)= 0.16420E-03 rms(prec ) = 0.24024E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0501 7.8257 4.6221 2.6654 2.6654 1.9603 1.7616 1.0731 1.0731 0.9072 0.9398 0.9398 1.1029 1.1029 1.0562 1.0562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.66121807 -Hartree energ DENC = -3033.24368829 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78705983 PAW double counting = 5892.71953346 -5831.27034068 entropy T*S EENTRO = 0.01376803 eigenvalues EBANDS = -566.67673496 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.37403334 eV energy without entropy = -91.38780137 energy(sigma->0) = -91.37862269 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1669472E-04 (-0.2790732E-06) number of electron 49.9999976 magnetization augmentation part 2.0621065 magnetization Broyden mixing: rms(total) = 0.19534E-03 rms(broyden)= 0.19528E-03 rms(prec ) = 0.24470E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0408 7.9552 4.7817 2.7688 2.7688 2.1638 1.8491 1.0823 1.0823 1.1218 1.1218 0.9261 0.9261 1.0265 1.0265 1.0260 1.0260 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.66121807 -Hartree energ DENC = -3033.23733483 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78674652 PAW double counting = 5892.75897428 -5831.30977955 entropy T*S EENTRO = 0.01376704 eigenvalues EBANDS = -566.68279277 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.37405004 eV energy without entropy = -91.38781708 energy(sigma->0) = -91.37863905 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 466 total energy-change (2. order) :-0.3651761E-05 (-0.6083402E-07) number of electron 49.9999976 magnetization augmentation part 2.0621065 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1065.66121807 -Hartree energ DENC = -3033.23726230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78673932 PAW double counting = 5892.78897132 -5831.33975852 entropy T*S EENTRO = 0.01376731 eigenvalues EBANDS = -566.68288008 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.37405369 eV energy without entropy = -91.38782100 energy(sigma->0) = -91.37864279 -------------------------------------------------------------------------------------------------------- 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 -79.6958 2 -79.7152 3 -79.7301 4 -79.7370 5 -93.1431 6 -93.1424 7 -93.1626 8 -93.1466 9 -39.6811 10 -39.6536 11 -39.6891 12 -39.6471 13 -39.7029 14 -39.6901 15 -40.4202 16 -39.6858 17 -39.6592 18 -40.4210 E-fermi : -5.7120 XC(G=0): -2.6037 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3180 2.00000 2 -23.7955 2.00000 3 -23.7929 2.00000 4 -23.2468 2.00000 5 -14.2987 2.00000 6 -13.0725 2.00000 7 -13.0483 2.00000 8 -11.0666 2.00000 9 -10.2849 2.00000 10 -9.6575 2.00000 11 -9.3342 2.00000 12 -9.1980 2.00000 13 -9.1294 2.00000 14 -9.0678 2.00000 15 -8.7983 2.00000 16 -8.4982 2.00000 17 -8.1574 2.00000 18 -7.6792 2.00000 19 -7.6071 2.00000 20 -7.1616 2.00000 21 -6.9733 2.00000 22 -6.8574 2.00000 23 -6.2268 2.00165 24 -6.1828 2.00433 25 -5.8743 1.98579 26 0.1810 0.00000 27 0.3988 0.00000 28 0.5072 0.00000 29 0.5836 0.00000 30 0.7493 0.00000 31 1.2856 0.00000 32 1.4401 0.00000 33 1.5121 0.00000 34 1.5954 0.00000 35 1.7924 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3185 2.00000 2 -23.7959 2.00000 3 -23.7934 2.00000 4 -23.2473 2.00000 5 -14.2989 2.00000 6 -13.0730 2.00000 7 -13.0485 2.00000 8 -11.0671 2.00000 9 -10.2833 2.00000 10 -9.6597 2.00000 11 -9.3340 2.00000 12 -9.1995 2.00000 13 -9.1298 2.00000 14 -9.0681 2.00000 15 -8.7985 2.00000 16 -8.4987 2.00000 17 -8.1579 2.00000 18 -7.6798 2.00000 19 -7.6082 2.00000 20 -7.1630 2.00000 21 -6.9742 2.00000 22 -6.8583 2.00000 23 -6.2234 2.00179 24 -6.1828 2.00433 25 -5.8822 2.00404 26 0.3037 0.00000 27 0.3424 0.00000 28 0.5629 0.00000 29 0.6817 0.00000 30 0.7319 0.00000 31 0.9283 0.00000 32 1.4835 0.00000 33 1.5790 0.00000 34 1.6643 0.00000 35 1.7114 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.352E+02 0.184E+03 0.525E+02 0.358E+02 -.200E+03 -.605E+02 -.574E+00 0.162E+02 0.796E+01 0.751E-04 0.126E-03 0.214E-03 -.122E+03 -.399E+02 0.164E+03 0.125E+03 0.409E+02 -.182E+03 -.289E+01 -.979E+00 0.181E+02 0.144E-03 0.159E-03 -.315E-03 0.772E+02 0.472E+02 -.188E+03 -.736E+02 -.513E+02 0.207E+03 -.363E+01 0.403E+01 -.185E+02 -.706E-05 -.998E-05 0.523E-03 0.939E+02 -.159E+03 0.272E+02 -.107E+03 0.169E+03 -.363E+02 0.127E+02 -.101E+02 0.907E+01 -.162E-04 0.218E-03 0.730E-04 0.108E+03 0.141E+03 -.339E+02 -.111E+03 -.143E+03 0.341E+02 0.244E+01 0.243E+01 -.159E+00 -.544E-03 0.383E-03 0.692E-03 -.166E+03 0.796E+02 0.420E+02 0.169E+03 -.808E+02 -.420E+02 -.334E+01 0.120E+01 -.657E-02 0.429E-03 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-0.015053 3.37786 2.12086 5.94057 -0.007839 0.006001 0.009967 6.04570 2.92266 4.46429 -0.009160 -0.004394 0.002071 2.95107 5.15052 6.65627 -0.005736 0.001368 0.007579 5.10293 5.93323 4.48928 -0.012102 0.000750 0.009629 3.47815 1.02762 6.93994 0.003347 0.000714 0.003188 2.19390 1.95921 5.05181 -0.000825 -0.000992 0.003439 6.55069 2.22075 3.25864 -0.000843 -0.000530 -0.001458 7.06660 2.97535 5.54958 0.000403 -0.000222 -0.000281 1.49244 5.37871 6.47897 -0.000887 -0.002089 -0.001903 3.46811 5.78084 7.90041 -0.002205 0.001361 -0.001640 3.14016 9.27546 4.15386 0.000965 0.003563 -0.000675 4.80497 6.71019 3.26178 0.001727 0.002132 -0.000281 6.13623 6.59404 5.33683 0.000675 -0.002276 0.002090 2.95478 8.77497 4.68288 -0.002893 -0.001373 -0.004737 ----------------------------------------------------------------------------------- total drift: -0.006419 -0.030390 0.003868 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3740536912 eV energy without entropy= -91.3878210021 energy(sigma->0) = -91.37864279 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- volume of typ 1: 0.7 % volume of typ 2: 2.3 % volume of typ 3: 0.1 % total charge # of ion s p d tot ------------------------------------------ 1 1.235 2.977 0.005 4.216 2 1.236 2.975 0.005 4.215 3 1.236 2.972 0.005 4.213 4 1.236 2.973 0.005 4.214 5 0.673 0.955 0.305 1.933 6 0.671 0.956 0.306 1.934 7 0.673 0.956 0.306 1.935 8 0.672 0.956 0.306 1.934 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.157 0.001 0.000 0.158 16 0.152 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.157 0.001 0.000 0.158 -------------------------------------------------- tot 9.16 15.73 1.24 26.13 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 30.321 User time (sec): 29.554 System time (sec): 0.768 Elapsed time (sec): 30.680 Maximum memory used (kb): 886180. Average memory used (kb): N/A Minor page faults: 176264 Major page faults: 0 Voluntary context switches: 1504