vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 01:59:03 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 0.466 0.237 0.491- 5 1.64 6 1.65 2 0.523 0.488 0.405- 6 1.64 8 1.65 3 0.318 0.355 0.681- 7 1.63 5 1.64 4 0.340 0.602 0.577- 18 0.97 7 1.65 5 0.327 0.228 0.577- 9 1.48 10 1.49 1 1.64 3 1.64 6 0.585 0.341 0.442- 11 1.49 12 1.50 2 1.64 1 1.65 7 0.278 0.512 0.701- 14 1.48 13 1.49 3 1.63 4 1.65 8 0.532 0.653 0.401- 16 1.49 17 1.49 15 1.50 2 1.65 9 0.331 0.102 0.654- 5 1.48 10 0.210 0.231 0.485- 5 1.49 11 0.644 0.281 0.319- 6 1.49 12 0.686 0.354 0.551- 6 1.50 13 0.130 0.530 0.696- 7 1.49 14 0.342 0.558 0.826- 7 1.48 15 0.408 0.737 0.397- 8 1.50 16 0.594 0.684 0.269- 8 1.49 17 0.611 0.703 0.517- 8 1.49 18 0.286 0.676 0.542- 4 0.97 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) 0.466488470 0.237285970 0.490703040 0.522754680 0.488377280 0.405031790 0.318059730 0.354804900 0.680718700 0.339620570 0.602408480 0.576906310 0.327243520 0.228021640 0.576552320 0.584590140 0.341245690 0.441633950 0.277931300 0.511948740 0.700918610 0.532180280 0.653437370 0.400844000 0.330977850 0.101848140 0.654150840 0.209980290 0.230861240 0.485446470 0.643815710 0.280864400 0.319047210 0.685736180 0.353510370 0.551476960 0.130257470 0.529753540 0.695965710 0.341517780 0.558472470 0.826413930 0.407649610 0.736540690 0.396552440 0.594225990 0.684231640 0.269055900 0.611182280 0.702991570 0.517351590 0.285874210 0.675913800 0.542288230 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) 0.46648847 0.23728597 0.49070304 0.52275468 0.48837728 0.40503179 0.31805973 0.35480490 0.68071870 0.33962057 0.60240848 0.57690631 0.32724352 0.22802164 0.57655232 0.58459014 0.34124569 0.44163395 0.27793130 0.51194874 0.70091861 0.53218028 0.65343737 0.40084400 0.33097785 0.10184814 0.65415084 0.20998029 0.23086124 0.48544647 0.64381571 0.28086440 0.31904721 0.68573618 0.35351037 0.55147696 0.13025747 0.52975354 0.69596571 0.34151778 0.55847247 0.82641393 0.40764961 0.73654069 0.39655244 0.59422599 0.68423164 0.26905590 0.61118228 0.70299157 0.51735159 0.28587421 0.67591380 0.54228823 position of ions in cartesian coordinates (Angst): 4.66488470 2.37285970 4.90703040 5.22754680 4.88377280 4.05031790 3.18059730 3.54804900 6.80718700 3.39620570 6.02408480 5.76906310 3.27243520 2.28021640 5.76552320 5.84590140 3.41245690 4.41633950 2.77931300 5.11948740 7.00918610 5.32180280 6.53437370 4.00844000 3.30977850 1.01848140 6.54150840 2.09980290 2.30861240 4.85446470 6.43815710 2.80864400 3.19047210 6.85736180 3.53510370 5.51476960 1.30257470 5.29753540 6.95965710 3.41517780 5.58472470 8.26413930 4.07649610 7.36540690 3.96552440 5.94225990 6.84231640 2.69055900 6.11182280 7.02991570 5.17351590 2.85874210 6.75913800 5.42288230 -------------------------------------------------------------------------------------------------------- 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 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. 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 1336 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) : 0.3700417E+03 (-0.1431388E+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 = 1037.28884961 -Hartree energ DENC = -2830.26405319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18072625 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00244081 eigenvalues EBANDS = -269.89107340 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 370.04170806 eV energy without entropy = 370.03926725 energy(sigma->0) = 370.04089446 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3661251E+03 (-0.3543481E+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 = 1037.28884961 -Hartree energ DENC = -2830.26405319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18072625 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00198164 eigenvalues EBANDS = -636.01566488 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.91665741 eV energy without entropy = 3.91467578 energy(sigma->0) = 3.91599687 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.9934905E+02 (-0.9903367E+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 = 1037.28884961 -Hartree energ DENC = -2830.26405319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18072625 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02692217 eigenvalues EBANDS = -735.38965938 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.43239655 eV energy without entropy = -95.45931872 energy(sigma->0) = -95.44137061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4456441E+01 (-0.4445706E+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 = 1037.28884961 -Hartree energ DENC = -2830.26405319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18072625 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03846813 eigenvalues EBANDS = -739.85764662 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.88883784 eV energy without entropy = -99.92730597 energy(sigma->0) = -99.90166055 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.8713025E-01 (-0.8708885E-01) number of electron 49.9999987 magnetization augmentation part 2.6692371 magnetization Broyden mixing: rms(total) = 0.22210E+01 rms(broyden)= 0.22200E+01 rms(prec ) = 0.27294E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.28884961 -Hartree energ DENC = -2830.26405319 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.18072625 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03783693 eigenvalues EBANDS = -739.94414568 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.97596809 eV energy without entropy = -100.01380502 energy(sigma->0) = -99.98858040 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) : 0.8530935E+01 (-0.2999836E+01) number of electron 49.9999989 magnetization augmentation part 2.1152312 magnetization Broyden mixing: rms(total) = 0.11604E+01 rms(broyden)= 0.11601E+01 rms(prec ) = 0.12971E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1815 1.1815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.28884961 -Hartree energ DENC = -2932.76689702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.83022469 PAW double counting = 3105.42036786 -3043.82443681 entropy T*S EENTRO = 0.02675338 eigenvalues EBANDS = -634.05504635 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.44503345 eV energy without entropy = -91.47178683 energy(sigma->0) = -91.45395125 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8583359E+00 (-0.1752090E+00) number of electron 49.9999989 magnetization augmentation part 2.0285633 magnetization Broyden mixing: rms(total) = 0.47922E+00 rms(broyden)= 0.47916E+00 rms(prec ) = 0.58802E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2749 1.1283 1.4215 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.28884961 -Hartree energ DENC = -2959.94669337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.94928260 PAW double counting = 4732.55056660 -4671.07807162 entropy T*S EENTRO = 0.02631067 eigenvalues EBANDS = -608.01209328 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.58669759 eV energy without entropy = -90.61300826 energy(sigma->0) = -90.59546781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3985054E+00 (-0.5572151E-01) number of electron 49.9999988 magnetization augmentation part 2.0494218 magnetization Broyden mixing: rms(total) = 0.16318E+00 rms(broyden)= 0.16317E+00 rms(prec ) = 0.22821E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4668 2.1841 1.1081 1.1081 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.28884961 -Hartree energ DENC = -2975.85061311 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.21186414 PAW double counting = 5458.64208126 -5397.17825618 entropy T*S EENTRO = 0.02522991 eigenvalues EBANDS = -592.96249902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18819220 eV energy without entropy = -90.21342210 energy(sigma->0) = -90.19660217 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9358295E-01 (-0.1306448E-01) number of electron 49.9999988 magnetization augmentation part 2.0531580 magnetization Broyden mixing: rms(total) = 0.44347E-01 rms(broyden)= 0.44323E-01 rms(prec ) = 0.92307E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5326 2.4010 1.1107 1.1107 1.5079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.28884961 -Hartree energ DENC = -2991.96081954 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20561600 PAW double counting = 5742.79093944 -5681.37799648 entropy T*S EENTRO = 0.02002978 eigenvalues EBANDS = -577.69637926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09460925 eV energy without entropy = -90.11463903 energy(sigma->0) = -90.10128584 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9840607E-02 (-0.5926061E-02) number of electron 49.9999988 magnetization augmentation part 2.0415372 magnetization Broyden mixing: rms(total) = 0.35623E-01 rms(broyden)= 0.35604E-01 rms(prec ) = 0.61638E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5680 2.2871 2.2871 0.9456 1.1601 1.1601 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.28884961 -Hartree energ DENC = -3001.42932187 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59294964 PAW double counting = 5777.99088881 -5716.59241811 entropy T*S EENTRO = 0.01494144 eigenvalues EBANDS = -568.58580936 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08476864 eV energy without entropy = -90.09971008 energy(sigma->0) = -90.08974912 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.4068396E-02 (-0.1738219E-02) number of electron 49.9999988 magnetization augmentation part 2.0490230 magnetization Broyden mixing: rms(total) = 0.15995E-01 rms(broyden)= 0.15986E-01 rms(prec ) = 0.36258E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5484 2.5534 2.2513 0.9517 1.2037 1.1652 1.1652 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.28884961 -Hartree energ DENC = -3002.07363353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48490723 PAW double counting = 5700.40399863 -5638.95670571 entropy T*S EENTRO = 0.01411361 eigenvalues EBANDS = -567.88551808 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08883704 eV energy without entropy = -90.10295065 energy(sigma->0) = -90.09354158 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 626 total energy-change (2. order) :-0.9448078E-03 (-0.4909978E-03) number of electron 49.9999988 magnetization augmentation part 2.0491289 magnetization Broyden mixing: rms(total) = 0.14354E-01 rms(broyden)= 0.14352E-01 rms(prec ) = 0.26115E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5821 2.7875 2.6609 0.9359 1.2154 1.2154 1.1297 1.1297 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.28884961 -Hartree energ DENC = -3005.20466874 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59762772 PAW double counting = 5714.82676420 -5653.37687745 entropy T*S EENTRO = 0.01341369 eigenvalues EBANDS = -564.87004206 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08978185 eV energy without entropy = -90.10319553 energy(sigma->0) = -90.09425308 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 837 total energy-change (2. order) :-0.3449205E-02 (-0.4184262E-03) number of electron 49.9999988 magnetization augmentation part 2.0457977 magnetization Broyden mixing: rms(total) = 0.82026E-02 rms(broyden)= 0.81979E-02 rms(prec ) = 0.15461E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7213 3.7368 2.4185 2.4185 0.9419 1.1185 1.1185 1.0089 1.0089 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.28884961 -Hartree energ DENC = -3006.88520358 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.62227192 PAW double counting = 5712.96964282 -5651.51891369 entropy T*S EENTRO = 0.01284383 eigenvalues EBANDS = -563.21787315 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09323105 eV energy without entropy = -90.10607488 energy(sigma->0) = -90.09751233 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.3671535E-02 (-0.1285478E-03) number of electron 49.9999988 magnetization augmentation part 2.0453098 magnetization Broyden mixing: rms(total) = 0.64269E-02 rms(broyden)= 0.64252E-02 rms(prec ) = 0.98120E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7499 4.5371 2.4558 2.4558 1.1801 1.1801 1.1168 0.9043 0.9597 0.9597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.28884961 -Hartree energ DENC = -3008.08838760 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.65115676 PAW double counting = 5723.57256400 -5662.11955817 entropy T*S EENTRO = 0.01273366 eigenvalues EBANDS = -562.04941203 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09690259 eV energy without entropy = -90.10963624 energy(sigma->0) = -90.10114714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.2355189E-02 (-0.4239584E-04) number of electron 49.9999988 magnetization augmentation part 2.0455251 magnetization Broyden mixing: rms(total) = 0.32735E-02 rms(broyden)= 0.32725E-02 rms(prec ) = 0.55458E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8080 5.4760 2.7358 2.1866 1.5058 1.0526 1.0526 1.1450 1.1450 0.9412 0.8397 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.28884961 -Hartree energ DENC = -3008.37348422 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.64869716 PAW double counting = 5717.44729573 -5655.99492498 entropy T*S EENTRO = 0.01275714 eigenvalues EBANDS = -561.76359942 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.09925778 eV energy without entropy = -90.11201492 energy(sigma->0) = -90.10351016 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.1490623E-02 (-0.3328109E-04) number of electron 49.9999988 magnetization augmentation part 2.0465019 magnetization Broyden mixing: rms(total) = 0.24932E-02 rms(broyden)= 0.24915E-02 rms(prec ) = 0.38701E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9060 6.1545 3.0305 2.4437 1.9052 1.0578 1.0578 1.1834 1.1834 1.1059 0.9218 0.9218 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.28884961 -Hartree energ DENC = -3008.24545731 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63274967 PAW double counting = 5713.34933275 -5651.89476708 entropy T*S EENTRO = 0.01279640 eigenvalues EBANDS = -561.87940363 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10074840 eV energy without entropy = -90.11354480 energy(sigma->0) = -90.10501387 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 655 total energy-change (2. order) :-0.1094503E-02 (-0.1271426E-04) number of electron 49.9999988 magnetization augmentation part 2.0467486 magnetization Broyden mixing: rms(total) = 0.18445E-02 rms(broyden)= 0.18442E-02 rms(prec ) = 0.24889E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9160 6.5606 3.3564 2.4733 2.1748 1.0728 1.0728 1.3640 1.1431 1.1431 0.9059 0.8625 0.8625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.28884961 -Hartree energ DENC = -3008.28484194 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63155053 PAW double counting = 5714.99856821 -5653.54447307 entropy T*S EENTRO = 0.01279076 eigenvalues EBANDS = -561.83943819 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10184290 eV energy without entropy = -90.11463366 energy(sigma->0) = -90.10610649 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3924211E-03 (-0.5392492E-05) number of electron 49.9999988 magnetization augmentation part 2.0465069 magnetization Broyden mixing: rms(total) = 0.80799E-03 rms(broyden)= 0.80750E-03 rms(prec ) = 0.11258E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0191 7.2544 3.8188 2.6591 2.4267 1.6467 1.0914 1.0914 1.1601 1.1601 1.1258 0.9311 0.9412 0.9412 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.28884961 -Hartree energ DENC = -3008.28223141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63092335 PAW double counting = 5716.46001881 -5655.00644509 entropy T*S EENTRO = 0.01278403 eigenvalues EBANDS = -561.84128581 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10223532 eV energy without entropy = -90.11501935 energy(sigma->0) = -90.10649667 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 519 total energy-change (2. order) :-0.1954268E-03 (-0.3115151E-05) number of electron 49.9999988 magnetization augmentation part 2.0462004 magnetization Broyden mixing: rms(total) = 0.48006E-03 rms(broyden)= 0.47946E-03 rms(prec ) = 0.63532E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9990 7.3950 4.1212 2.6900 2.3192 1.8952 1.0854 1.0854 1.0668 1.0668 1.1947 1.1195 1.1195 0.9139 0.9139 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.28884961 -Hartree energ DENC = -3008.30417462 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63233972 PAW double counting = 5718.04198807 -5656.58898951 entropy T*S EENTRO = 0.01278185 eigenvalues EBANDS = -561.82037706 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10243075 eV energy without entropy = -90.11521260 energy(sigma->0) = -90.10669137 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.4326344E-04 (-0.4081618E-06) number of electron 49.9999988 magnetization augmentation part 2.0461754 magnetization Broyden mixing: rms(total) = 0.43492E-03 rms(broyden)= 0.43487E-03 rms(prec ) = 0.54234E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0455 7.8064 4.5903 2.7030 2.2350 2.2350 1.5419 1.1071 1.1071 1.1670 1.1670 1.1525 1.1525 0.9041 0.9072 0.9072 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.28884961 -Hartree energ DENC = -3008.29903856 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63231968 PAW double counting = 5717.76586605 -5656.31271047 entropy T*S EENTRO = 0.01277932 eigenvalues EBANDS = -561.82569083 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10247401 eV energy without entropy = -90.11525333 energy(sigma->0) = -90.10673379 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.2940263E-04 (-0.5725208E-06) number of electron 49.9999988 magnetization augmentation part 2.0462479 magnetization Broyden mixing: rms(total) = 0.33808E-03 rms(broyden)= 0.33796E-03 rms(prec ) = 0.42766E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0041 7.8605 4.6818 2.7109 2.5779 2.2221 1.5800 1.0827 1.0827 1.1161 1.1161 1.0899 1.0899 1.0006 1.0006 0.9271 0.9271 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.28884961 -Hartree energ DENC = -3008.28723944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63170889 PAW double counting = 5717.01303746 -5655.55968320 entropy T*S EENTRO = 0.01278012 eigenvalues EBANDS = -561.83710806 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10250342 eV energy without entropy = -90.11528354 energy(sigma->0) = -90.10676346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.7190213E-05 (-0.1511359E-06) number of electron 49.9999988 magnetization augmentation part 2.0462479 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1037.28884961 -Hartree energ DENC = -3008.28648355 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.63164689 PAW double counting = 5716.86119080 -5655.40782279 entropy T*S EENTRO = 0.01278318 eigenvalues EBANDS = -561.83782594 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.10251061 eV energy without entropy = -90.11529378 energy(sigma->0) = -90.10677166 -------------------------------------------------------------------------------------------------------- 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 -79.5822 2 -79.4358 3 -79.7896 4 -79.8707 5 -93.1158 6 -92.9949 7 -93.1262 8 -92.5549 9 -39.7059 10 -39.6827 11 -39.4679 12 -39.4945 13 -39.7816 14 -39.7114 15 -39.5001 16 -39.2111 17 -39.4499 18 -44.1452 E-fermi : -5.5964 XC(G=0): -2.6196 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.4378 2.00000 2 -23.9922 2.00000 3 -23.6463 2.00000 4 -23.2353 2.00000 5 -14.0878 2.00000 6 -13.3101 2.00000 7 -12.6628 2.00000 8 -11.5303 2.00000 9 -10.4569 2.00000 10 -10.0772 2.00000 11 -9.4141 2.00000 12 -9.2811 2.00000 13 -8.9450 2.00000 14 -8.8771 2.00000 15 -8.2963 2.00000 16 -8.1177 2.00000 17 -7.9427 2.00000 18 -7.3589 2.00000 19 -7.2626 2.00000 20 -6.9364 2.00000 21 -6.7517 2.00000 22 -6.2794 2.00002 23 -6.1569 2.00054 24 -6.0885 2.00276 25 -5.7632 1.99655 26 -0.0647 0.00000 27 0.2738 0.00000 28 0.4436 0.00000 29 0.6469 0.00000 30 0.8537 0.00000 31 1.2295 0.00000 32 1.3400 0.00000 33 1.5048 0.00000 34 1.6231 0.00000 35 1.7328 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.4383 2.00000 2 -23.9928 2.00000 3 -23.6467 2.00000 4 -23.2358 2.00000 5 -14.0880 2.00000 6 -13.3105 2.00000 7 -12.6631 2.00000 8 -11.5310 2.00000 9 -10.4556 2.00000 10 -10.0784 2.00000 11 -9.4158 2.00000 12 -9.2815 2.00000 13 -8.9451 2.00000 14 -8.8766 2.00000 15 -8.2967 2.00000 16 -8.1185 2.00000 17 -7.9436 2.00000 18 -7.3593 2.00000 19 -7.2631 2.00000 20 -6.9388 2.00000 21 -6.7525 2.00000 22 -6.2810 2.00001 23 -6.1583 2.00052 24 -6.0865 2.00288 25 -5.7660 2.00270 26 0.0976 0.00000 27 0.2959 0.00000 28 0.4575 0.00000 29 0.6457 0.00000 30 0.7501 0.00000 31 0.9816 0.00000 32 1.3016 0.00000 33 1.4062 0.00000 34 1.6153 0.00000 35 1.6830 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 ----------------------------------------------------------------------------------------------- -.534E+02 0.190E+03 0.640E+02 0.584E+02 -.208E+03 -.715E+02 -.501E+01 0.182E+02 0.739E+01 0.422E-04 0.370E-04 -.173E-03 -.500E+02 -.370E+02 0.134E+03 0.365E+02 0.342E+02 -.141E+03 0.134E+02 0.275E+01 0.655E+01 -.890E-04 0.233E-03 -.257E-03 0.604E+02 0.757E+02 -.177E+03 -.539E+02 -.825E+02 0.193E+03 -.660E+01 0.681E+01 -.163E+02 -.181E-03 -.288E-04 0.297E-03 0.324E+02 -.138E+03 -.563E+01 -.240E+00 0.126E+03 -.379E+01 -.323E+02 0.120E+02 0.950E+01 0.142E-03 0.110E-03 0.211E-03 0.112E+03 0.148E+03 -.450E+01 -.114E+03 -.150E+03 0.385E+01 0.225E+01 0.234E+01 0.595E+00 -.490E-03 0.766E-04 0.379E-03 -.168E+03 0.609E+02 0.432E+02 0.172E+03 -.616E+02 -.437E+02 -.378E+01 0.743E+00 0.427E+00 0.147E-03 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0.080984 3.27244 2.28022 5.76552 0.131686 0.007581 -0.057032 5.84590 3.41246 4.41634 0.013786 0.016709 -0.074750 2.77931 5.11949 7.00919 -0.126643 0.052724 0.105854 5.32180 6.53437 4.00844 0.098679 0.075703 -0.069848 3.30978 1.01848 6.54151 -0.013047 -0.026686 0.092120 2.09980 2.30861 4.85446 -0.044906 0.016191 -0.090839 6.43816 2.80864 3.19047 0.011348 0.036351 0.038819 6.85736 3.53510 5.51477 -0.083201 0.044242 -0.084824 1.30257 5.29754 6.95966 -0.101785 -0.044829 0.180071 3.41518 5.58472 8.26414 -0.079396 -0.090908 0.157092 4.07650 7.36541 3.96552 -0.039390 -0.223337 -0.184494 5.94226 6.84232 2.69056 0.298322 0.056918 -0.005388 6.11182 7.02992 5.17352 0.104463 -0.006283 -0.106106 2.85874 6.75914 5.42288 0.076553 -0.195439 0.070846 ----------------------------------------------------------------------------------- total drift: -0.006087 -0.020921 0.012460 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.1025106061 eV energy without entropy= -90.1152937823 energy(sigma->0) = -90.10677166 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.237 2.973 0.005 4.215 2 1.231 2.978 0.005 4.214 3 1.235 2.978 0.005 4.219 4 1.246 2.955 0.010 4.211 5 0.673 0.961 0.309 1.943 6 0.669 0.951 0.307 1.927 7 0.676 0.969 0.305 1.949 8 0.681 0.962 0.207 1.850 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.151 0.001 0.000 0.152 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.153 0.001 0.000 0.153 16 0.152 0.001 0.000 0.153 17 0.151 0.001 0.000 0.151 18 0.152 0.006 0.000 0.158 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 total amount of memory used by VASP MPI-rank0 218262. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1512. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.678 User time (sec): 157.906 System time (sec): 0.772 Elapsed time (sec): 158.914 Maximum memory used (kb): 888928. Average memory used (kb): N/A Minor page faults: 159165 Major page faults: 0 Voluntary context switches: 3815