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 21:40:36 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 0.470 0.224 0.484- 6 1.64 5 1.65 2 0.549 0.465 0.397- 8 1.63 6 1.65 3 0.332 0.361 0.670- 5 1.62 7 1.65 4 0.365 0.595 0.546- 8 1.68 7 1.69 5 0.333 0.229 0.575- 9 1.49 10 1.50 3 1.62 1 1.65 6 0.600 0.314 0.440- 12 1.50 11 1.51 1 1.64 2 1.65 7 0.293 0.521 0.680- 14 1.48 13 1.50 3 1.65 4 1.69 8 0.500 0.612 0.447- 17 1.45 16 1.50 2 1.63 4 1.68 9 0.332 0.109 0.665- 5 1.49 10 0.216 0.230 0.481- 5 1.50 11 0.665 0.239 0.327- 6 1.51 12 0.696 0.325 0.555- 6 1.50 13 0.143 0.522 0.694- 7 1.50 14 0.342 0.560 0.815- 7 1.48 15 0.340 0.810 0.414- 16 0.512 0.680 0.314- 8 1.50 17 0.596 0.678 0.534- 8 1.45 18 0.328 0.796 0.494- 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) 0.470058510 0.224178900 0.484019930 0.548625610 0.465185540 0.396549190 0.331603790 0.361455280 0.669797840 0.364943820 0.595295890 0.546493370 0.332651550 0.229275190 0.575405890 0.599796140 0.314217510 0.439714910 0.292788050 0.521391950 0.680198380 0.499716350 0.611981180 0.446992230 0.331736490 0.109366900 0.664527800 0.215700610 0.230277140 0.481459870 0.665498200 0.238782360 0.327083570 0.695842710 0.325444620 0.554687830 0.143361550 0.522138030 0.693619400 0.341940230 0.559744560 0.814541890 0.340214700 0.810203470 0.414324770 0.511809510 0.680389820 0.313558080 0.595648700 0.677539120 0.534451990 0.328149640 0.795650500 0.493631050 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) 0.47005851 0.22417890 0.48401993 0.54862561 0.46518554 0.39654919 0.33160379 0.36145528 0.66979784 0.36494382 0.59529589 0.54649337 0.33265155 0.22927519 0.57540589 0.59979614 0.31421751 0.43971491 0.29278805 0.52139195 0.68019838 0.49971635 0.61198118 0.44699223 0.33173649 0.10936690 0.66452780 0.21570061 0.23027714 0.48145987 0.66549820 0.23878236 0.32708357 0.69584271 0.32544462 0.55468783 0.14336155 0.52213803 0.69361940 0.34194023 0.55974456 0.81454189 0.34021470 0.81020347 0.41432477 0.51180951 0.68038982 0.31355808 0.59564870 0.67753912 0.53445199 0.32814964 0.79565050 0.49363105 position of ions in cartesian coordinates (Angst): 4.70058510 2.24178900 4.84019930 5.48625610 4.65185540 3.96549190 3.31603790 3.61455280 6.69797840 3.64943820 5.95295890 5.46493370 3.32651550 2.29275190 5.75405890 5.99796140 3.14217510 4.39714910 2.92788050 5.21391950 6.80198380 4.99716350 6.11981180 4.46992230 3.31736490 1.09366900 6.64527800 2.15700610 2.30277140 4.81459870 6.65498200 2.38782360 3.27083570 6.95842710 3.25444620 5.54687830 1.43361550 5.22138030 6.93619400 3.41940230 5.59744560 8.14541890 3.40214700 8.10203470 4.14324770 5.11809510 6.80389820 3.13558080 5.95648700 6.77539120 5.34451990 3.28149640 7.95650500 4.93631050 -------------------------------------------------------------------------------------------------------- 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 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. 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 1338 Maximum index for augmentation-charges 4062 (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) : 0.3712453E+03 (-0.1429493E+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 = 1098.99628968 -Hartree energ DENC = -2893.51057820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15131249 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.00483166 eigenvalues EBANDS = -267.11167380 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 371.24533650 eV energy without entropy = 371.25016816 energy(sigma->0) = 371.24694705 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3678950E+03 (-0.3551532E+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 = 1098.99628968 -Hartree energ DENC = -2893.51057820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15131249 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00375400 eigenvalues EBANDS = -635.01524162 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.35035434 eV energy without entropy = 3.34660034 energy(sigma->0) = 3.34910301 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.9896042E+02 (-0.9860723E+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 = 1098.99628968 -Hartree energ DENC = -2893.51057820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15131249 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01663007 eigenvalues EBANDS = -733.98853581 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.61006378 eV energy without entropy = -95.62669385 energy(sigma->0) = -95.61560714 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.4620549E+01 (-0.4607808E+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 = 1098.99628968 -Hartree energ DENC = -2893.51057820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15131249 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02240032 eigenvalues EBANDS = -738.61485532 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23061304 eV energy without entropy = -100.25301336 energy(sigma->0) = -100.23807981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.9203866E-01 (-0.9201056E-01) number of electron 49.9999942 magnetization augmentation part 2.6963904 magnetization Broyden mixing: rms(total) = 0.22419E+01 rms(broyden)= 0.22410E+01 rms(prec ) = 0.27478E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.99628968 -Hartree energ DENC = -2893.51057820 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.15131249 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02191443 eigenvalues EBANDS = -738.70640808 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32265169 eV energy without entropy = -100.34456613 energy(sigma->0) = -100.32995650 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8606489E+01 (-0.3067474E+01) number of electron 49.9999949 magnetization augmentation part 2.1261837 magnetization Broyden mixing: rms(total) = 0.11669E+01 rms(broyden)= 0.11666E+01 rms(prec ) = 0.12991E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1810 1.1810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.99628968 -Hartree energ DENC = -2995.03783078 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.86759708 PAW double counting = 3118.74696497 -3057.10974723 entropy T*S EENTRO = 0.02259495 eigenvalues EBANDS = -633.83718209 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.71616223 eV energy without entropy = -91.73875718 energy(sigma->0) = -91.72369388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8325846E+00 (-0.1669089E+00) number of electron 49.9999950 magnetization augmentation part 2.0381557 magnetization Broyden mixing: rms(total) = 0.47627E+00 rms(broyden)= 0.47620E+00 rms(prec ) = 0.58127E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2679 1.1244 1.4114 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.99628968 -Hartree energ DENC = -3020.97917534 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.94636002 PAW double counting = 4760.66792271 -4699.14226353 entropy T*S EENTRO = 0.01853217 eigenvalues EBANDS = -609.02639448 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88357758 eV energy without entropy = -90.90210976 energy(sigma->0) = -90.88975498 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.3714319E+00 (-0.5495436E-01) number of electron 49.9999950 magnetization augmentation part 2.0588232 magnetization Broyden mixing: rms(total) = 0.16486E+00 rms(broyden)= 0.16485E+00 rms(prec ) = 0.22587E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4632 2.1740 1.1079 1.1079 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.99628968 -Hartree energ DENC = -3036.40947054 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.18800789 PAW double counting = 5484.71531184 -5423.19099444 entropy T*S EENTRO = 0.01589716 eigenvalues EBANDS = -594.46233851 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51214573 eV energy without entropy = -90.52804289 energy(sigma->0) = -90.51744479 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8646038E-01 (-0.1312372E-01) number of electron 49.9999950 magnetization augmentation part 2.0599801 magnetization Broyden mixing: rms(total) = 0.43020E-01 rms(broyden)= 0.42998E-01 rms(prec ) = 0.87438E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5238 2.3904 1.0892 1.0892 1.5264 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.99628968 -Hartree energ DENC = -3052.44213390 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.17882005 PAW double counting = 5773.39294265 -5711.92432055 entropy T*S EENTRO = 0.01590524 eigenvalues EBANDS = -579.27833971 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42568535 eV energy without entropy = -90.44159058 energy(sigma->0) = -90.43098709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.1015984E-01 (-0.3554067E-02) number of electron 49.9999950 magnetization augmentation part 2.0515903 magnetization Broyden mixing: rms(total) = 0.28329E-01 rms(broyden)= 0.28319E-01 rms(prec ) = 0.54447E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6667 2.5219 2.5219 0.9647 1.1626 1.1626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.99628968 -Hartree energ DENC = -3061.24504643 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52781467 PAW double counting = 5794.76311606 -5733.30751916 entropy T*S EENTRO = 0.01637956 eigenvalues EBANDS = -570.80171109 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41552551 eV energy without entropy = -90.43190507 energy(sigma->0) = -90.42098537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.4430921E-02 (-0.1136415E-02) number of electron 49.9999950 magnetization augmentation part 2.0580507 magnetization Broyden mixing: rms(total) = 0.16805E-01 rms(broyden)= 0.16797E-01 rms(prec ) = 0.31835E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5520 2.5505 2.3434 0.9845 1.1325 1.1505 1.1505 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.99628968 -Hartree energ DENC = -3063.95675716 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48851728 PAW double counting = 5712.05339210 -5650.55368660 entropy T*S EENTRO = 0.01631233 eigenvalues EBANDS = -568.09917525 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41995643 eV energy without entropy = -90.43626877 energy(sigma->0) = -90.42539388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1607962E-02 (-0.2048281E-03) number of electron 49.9999950 magnetization augmentation part 2.0556984 magnetization Broyden mixing: rms(total) = 0.93412E-02 rms(broyden)= 0.93396E-02 rms(prec ) = 0.21448E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7134 3.2994 2.3916 2.0429 1.1453 1.1453 0.9162 1.0533 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.99628968 -Hartree energ DENC = -3066.04133439 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.57367916 PAW double counting = 5734.09238190 -5672.59723692 entropy T*S EENTRO = 0.01634547 eigenvalues EBANDS = -566.09684048 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42156440 eV energy without entropy = -90.43790986 energy(sigma->0) = -90.42701288 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 625 total energy-change (2. order) :-0.4838589E-02 (-0.3165846E-03) number of electron 49.9999950 magnetization augmentation part 2.0546599 magnetization Broyden mixing: rms(total) = 0.76028E-02 rms(broyden)= 0.75976E-02 rms(prec ) = 0.12529E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6325 3.4119 2.2845 2.2845 1.1323 1.1323 0.9454 0.9344 0.9344 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.99628968 -Hartree energ DENC = -3068.39087941 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60748958 PAW double counting = 5731.75760242 -5670.25314073 entropy T*S EENTRO = 0.01634886 eigenvalues EBANDS = -563.79526458 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42640299 eV energy without entropy = -90.44275185 energy(sigma->0) = -90.43185261 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.1567216E-02 (-0.5113903E-04) number of electron 49.9999950 magnetization augmentation part 2.0554810 magnetization Broyden mixing: rms(total) = 0.41087E-02 rms(broyden)= 0.41077E-02 rms(prec ) = 0.80496E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7376 4.3096 2.5833 2.2160 0.9769 0.9769 1.1253 1.1253 1.1625 1.1625 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.99628968 -Hartree energ DENC = -3068.59541917 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60321361 PAW double counting = 5729.98899075 -5668.48479871 entropy T*S EENTRO = 0.01635072 eigenvalues EBANDS = -563.58774828 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42797020 eV energy without entropy = -90.44432093 energy(sigma->0) = -90.43342044 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 612 total energy-change (2. order) :-0.3048454E-02 (-0.9115334E-04) number of electron 49.9999950 magnetization augmentation part 2.0548376 magnetization Broyden mixing: rms(total) = 0.41093E-02 rms(broyden)= 0.41054E-02 rms(prec ) = 0.61634E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7987 5.4487 2.7043 2.2490 1.4646 1.1015 1.1015 0.9550 0.9550 1.0037 1.0037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.99628968 -Hartree energ DENC = -3069.06001267 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60381227 PAW double counting = 5733.39134429 -5671.88997786 entropy T*S EENTRO = 0.01642069 eigenvalues EBANDS = -563.12404626 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43101866 eV energy without entropy = -90.44743935 energy(sigma->0) = -90.43649222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 760 total energy-change (2. order) :-0.9425205E-03 (-0.1038964E-04) number of electron 49.9999950 magnetization augmentation part 2.0546779 magnetization Broyden mixing: rms(total) = 0.25110E-02 rms(broyden)= 0.25107E-02 rms(prec ) = 0.38760E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8943 6.3417 2.7415 2.5206 1.8505 1.0922 1.0922 1.1172 1.1172 0.9255 1.0192 1.0192 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.99628968 -Hartree energ DENC = -3069.16917024 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60332765 PAW double counting = 5733.26623992 -5671.76476751 entropy T*S EENTRO = 0.01641232 eigenvalues EBANDS = -563.01544420 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43196118 eV energy without entropy = -90.44837350 energy(sigma->0) = -90.43743195 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 671 total energy-change (2. order) :-0.1244869E-02 (-0.2892255E-04) number of electron 49.9999950 magnetization augmentation part 2.0550205 magnetization Broyden mixing: rms(total) = 0.15455E-02 rms(broyden)= 0.15424E-02 rms(prec ) = 0.22452E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9068 6.7772 3.0758 2.5611 2.0253 1.0534 1.0534 1.2091 1.1260 1.1260 0.9416 0.9663 0.9663 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.99628968 -Hartree energ DENC = -3069.17613831 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.60000294 PAW double counting = 5732.79528296 -5671.29336817 entropy T*S EENTRO = 0.01638988 eigenvalues EBANDS = -563.00681620 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43320605 eV energy without entropy = -90.44959592 energy(sigma->0) = -90.43866934 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.3713825E-03 (-0.3640278E-05) number of electron 49.9999950 magnetization augmentation part 2.0550216 magnetization Broyden mixing: rms(total) = 0.14881E-02 rms(broyden)= 0.14879E-02 rms(prec ) = 0.19220E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9767 7.2569 3.8008 2.6569 2.1466 1.6789 1.0449 1.0449 1.1019 1.1019 1.0263 1.0263 0.9196 0.8910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.99628968 -Hartree energ DENC = -3069.12923377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59719238 PAW double counting = 5732.36658230 -5670.86447690 entropy T*S EENTRO = 0.01640841 eigenvalues EBANDS = -563.05149073 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43357743 eV energy without entropy = -90.44998584 energy(sigma->0) = -90.43904690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 546 total energy-change (2. order) :-0.1860275E-03 (-0.2524049E-05) number of electron 49.9999950 magnetization augmentation part 2.0550194 magnetization Broyden mixing: rms(total) = 0.72799E-03 rms(broyden)= 0.72767E-03 rms(prec ) = 0.94531E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9627 7.4619 4.0101 2.5812 2.2738 1.6522 1.0916 1.0916 1.1058 1.1058 1.1112 1.1112 0.9840 0.9840 0.9125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.99628968 -Hartree energ DENC = -3069.10835918 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59614324 PAW double counting = 5732.48513831 -5670.98271837 entropy T*S EENTRO = 0.01641548 eigenvalues EBANDS = -563.07182381 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43376346 eV energy without entropy = -90.45017894 energy(sigma->0) = -90.43923528 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.6384999E-04 (-0.1704671E-05) number of electron 49.9999950 magnetization augmentation part 2.0549468 magnetization Broyden mixing: rms(total) = 0.29477E-03 rms(broyden)= 0.29389E-03 rms(prec ) = 0.41236E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9786 7.6853 4.2039 2.6331 2.6331 1.5988 1.5988 1.0841 1.0841 1.1475 1.1475 1.0762 1.0762 0.9288 0.8911 0.8911 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.99628968 -Hartree energ DENC = -3069.10637058 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59632033 PAW double counting = 5732.71533140 -5671.21322812 entropy T*S EENTRO = 0.01641298 eigenvalues EBANDS = -563.07373419 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43382731 eV energy without entropy = -90.45024028 energy(sigma->0) = -90.43929830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 417 total energy-change (2. order) :-0.3827596E-04 (-0.5951861E-06) number of electron 49.9999950 magnetization augmentation part 2.0549233 magnetization Broyden mixing: rms(total) = 0.35794E-03 rms(broyden)= 0.35790E-03 rms(prec ) = 0.44563E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9707 7.8061 4.6129 2.6844 2.6844 1.8527 1.6452 1.0963 1.0963 1.0839 1.0839 1.1224 1.1224 0.9133 0.9133 0.9069 0.9069 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.99628968 -Hartree energ DENC = -3069.10549475 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59637764 PAW double counting = 5732.70627285 -5671.20415038 entropy T*S EENTRO = 0.01641256 eigenvalues EBANDS = -563.07472436 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43386558 eV energy without entropy = -90.45027814 energy(sigma->0) = -90.43933643 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.8004171E-05 (-0.1150247E-06) number of electron 49.9999950 magnetization augmentation part 2.0549233 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1098.99628968 -Hartree energ DENC = -3069.10948178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.59664140 PAW double counting = 5732.75204639 -5671.24994361 entropy T*S EENTRO = 0.01641355 eigenvalues EBANDS = -563.07099040 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43387359 eV energy without entropy = -90.45028713 energy(sigma->0) = -90.43934477 -------------------------------------------------------------------------------------------------------- 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 -79.5335 2 -79.6898 3 -79.6318 4 -79.7355 5 -93.0197 6 -93.1143 7 -93.3928 8 -93.2629 9 -39.5341 10 -39.5259 11 -39.6082 12 -39.5310 13 -39.8398 14 -39.8334 15 -40.1435 16 -39.7054 17 -39.6498 18 -40.2901 E-fermi : -5.6570 XC(G=0): -2.5921 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2519 2.00000 2 -23.7782 2.00000 3 -23.6263 2.00000 4 -23.1288 2.00000 5 -14.2467 2.00000 6 -13.0686 2.00000 7 -12.9258 2.00000 8 -10.9936 2.00000 9 -10.4306 2.00000 10 -9.8190 2.00000 11 -9.5569 2.00000 12 -9.2377 2.00000 13 -9.1594 2.00000 14 -8.8707 2.00000 15 -8.4932 2.00000 16 -8.4287 2.00000 17 -7.9944 2.00000 18 -7.5082 2.00000 19 -7.4556 2.00000 20 -7.1303 2.00000 21 -6.7910 2.00000 22 -6.5766 2.00000 23 -6.1710 2.00168 24 -6.0586 2.01560 25 -5.8179 1.98218 26 -0.0769 0.00000 27 0.1915 0.00000 28 0.3548 0.00000 29 0.6496 0.00000 30 0.6649 0.00000 31 1.1851 0.00000 32 1.3498 0.00000 33 1.3825 0.00000 34 1.5551 0.00000 35 1.7478 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2523 2.00000 2 -23.7787 2.00000 3 -23.6268 2.00000 4 -23.1293 2.00000 5 -14.2468 2.00000 6 -13.0688 2.00000 7 -12.9262 2.00000 8 -10.9942 2.00000 9 -10.4294 2.00000 10 -9.8195 2.00000 11 -9.5582 2.00000 12 -9.2380 2.00000 13 -9.1603 2.00000 14 -8.8709 2.00000 15 -8.4939 2.00000 16 -8.4291 2.00000 17 -7.9948 2.00000 18 -7.5091 2.00000 19 -7.4566 2.00000 20 -7.1316 2.00000 21 -6.7927 2.00000 22 -6.5780 2.00000 23 -6.1667 2.00186 24 -6.0591 2.01547 25 -5.8244 1.99774 26 -0.0556 0.00000 27 0.3744 0.00000 28 0.3751 0.00000 29 0.5596 0.00000 30 0.6698 0.00000 31 0.9755 0.00000 32 1.2465 0.00000 33 1.4225 0.00000 34 1.6423 0.00000 35 1.7152 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-204.30984 -0.16395 -0.13758 -0.63741 Local -1370.74500 -3500.18228 -1022.77119 139.30318 70.32062 1204.99665 n-local 13.96929 13.89604 15.96144 1.04761 1.72643 -1.01557 augment 7.72862 7.14815 7.69296 0.00193 -0.20195 0.85827 Kinetic 751.11569 735.78875 749.95683 0.80392 -0.00300 26.20208 Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 ------------------------------------------------------------------------------------- Total -4.3651634 0.3066041 -7.8463772 -1.0928280 1.4007116 3.9667248 in kB -6.9937658 0.4912342 -12.5712877 -1.7509042 2.2441883 6.3553966 external PRESSURE = -6.3579398 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- energy-cutoff : 400.00 volume of cell : 1000.00 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 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3.64944 5.95296 5.46493 -0.492274 -0.474117 0.540999 3.32652 2.29275 5.75406 0.087545 -0.561147 -0.382238 5.99796 3.14218 4.39715 0.113656 -0.175503 0.079382 2.92788 5.21392 6.80198 0.490334 -0.571816 -0.665454 4.99716 6.11981 4.46992 -0.105268 -0.037039 0.266898 3.31736 1.09367 6.64528 -0.012951 0.092416 -0.103500 2.15701 2.30277 4.81460 0.096242 0.001257 0.124538 6.65498 2.38782 3.27084 -0.201501 0.412312 0.105000 6.95843 3.25445 5.54688 -0.120181 0.062563 -0.114122 1.43362 5.22138 6.93619 0.125874 0.473820 -0.611157 3.41940 5.59745 8.14542 0.371968 0.479271 -0.141972 3.40215 8.10203 4.14325 -0.346002 0.112771 1.601035 5.11810 6.80390 3.13558 -0.908285 0.201838 0.330149 5.95649 6.77539 5.34452 0.516529 0.235718 0.424884 3.28150 7.95651 4.93631 0.171423 0.623589 -1.855335 ----------------------------------------------------------------------------------- total drift: 0.010554 0.017034 -0.020752 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.4338735855 eV energy without entropy= -90.4502871307 energy(sigma->0) = -90.43934477 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.971 0.005 4.213 2 1.237 2.976 0.005 4.219 3 1.237 2.981 0.005 4.223 4 1.233 2.948 0.004 4.185 5 0.672 0.959 0.310 1.941 6 0.669 0.948 0.301 1.918 7 0.668 0.930 0.283 1.880 8 0.671 0.944 0.300 1.914 9 0.152 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.149 0.001 0.000 0.150 12 0.151 0.001 0.000 0.151 13 0.150 0.001 0.000 0.150 14 0.152 0.001 0.000 0.153 15 0.148 0.001 0.000 0.149 16 0.149 0.001 0.000 0.150 17 0.157 0.001 0.000 0.158 18 0.145 0.001 0.000 0.146 -------------------------------------------------- tot 9.13 15.66 1.21 26.00 total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 160.178 User time (sec): 159.330 System time (sec): 0.848 Elapsed time (sec): 160.406 Maximum memory used (kb): 892060. Average memory used (kb): N/A Minor page faults: 141591 Major page faults: 0 Voluntary context switches: 2449