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 23:30:41 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 0.472 0.212 0.495- 6 1.64 5 1.64 2 0.560 0.452 0.402- 8 1.64 6 1.64 3 0.329 0.355 0.675- 7 1.64 5 1.65 4 0.368 0.585 0.539- 7 1.64 8 1.65 5 0.336 0.216 0.586- 9 1.48 10 1.49 1 1.64 3 1.65 6 0.603 0.299 0.445- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.297 0.516 0.669- 13 1.49 14 1.49 4 1.64 3 1.64 8 0.507 0.599 0.451- 16 1.48 17 1.49 2 1.64 4 1.65 9 0.340 0.103 0.682- 5 1.48 10 0.218 0.209 0.496- 5 1.49 11 0.659 0.232 0.325- 6 1.48 12 0.702 0.307 0.556- 6 1.49 13 0.150 0.538 0.655- 7 1.49 14 0.351 0.577 0.794- 7 1.49 15 0.324 0.878 0.413- 18 0.76 16 0.476 0.678 0.330- 8 1.48 17 0.611 0.664 0.536- 8 1.49 18 0.307 0.852 0.483- 15 0.76 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) 0.472390460 0.212431930 0.494514230 0.559961720 0.451586900 0.402240810 0.329140560 0.355214860 0.674589130 0.367826900 0.585254450 0.538846820 0.336222980 0.216185570 0.586428390 0.603037080 0.298877880 0.445062580 0.296646690 0.516328240 0.669212680 0.506694970 0.599082730 0.451067980 0.340226490 0.102557260 0.681797890 0.218191690 0.208989600 0.496072400 0.658721930 0.232074570 0.324800230 0.701946460 0.306876500 0.556400680 0.150241960 0.538384420 0.655349150 0.351282910 0.576878730 0.793652810 0.323706890 0.878055690 0.412832490 0.476045930 0.678057510 0.329511760 0.610592630 0.663703030 0.536159530 0.307207900 0.851978060 0.482518400 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) 0.47239046 0.21243193 0.49451423 0.55996172 0.45158690 0.40224081 0.32914056 0.35521486 0.67458913 0.36782690 0.58525445 0.53884682 0.33622298 0.21618557 0.58642839 0.60303708 0.29887788 0.44506258 0.29664669 0.51632824 0.66921268 0.50669497 0.59908273 0.45106798 0.34022649 0.10255726 0.68179789 0.21819169 0.20898960 0.49607240 0.65872193 0.23207457 0.32480023 0.70194646 0.30687650 0.55640068 0.15024196 0.53838442 0.65534915 0.35128291 0.57687873 0.79365281 0.32370689 0.87805569 0.41283249 0.47604593 0.67805751 0.32951176 0.61059263 0.66370303 0.53615953 0.30720790 0.85197806 0.48251840 position of ions in cartesian coordinates (Angst): 4.72390460 2.12431930 4.94514230 5.59961720 4.51586900 4.02240810 3.29140560 3.55214860 6.74589130 3.67826900 5.85254450 5.38846820 3.36222980 2.16185570 5.86428390 6.03037080 2.98877880 4.45062580 2.96646690 5.16328240 6.69212680 5.06694970 5.99082730 4.51067980 3.40226490 1.02557260 6.81797890 2.18191690 2.08989600 4.96072400 6.58721930 2.32074570 3.24800230 7.01946460 3.06876500 5.56400680 1.50241960 5.38384420 6.55349150 3.51282910 5.76878730 7.93652810 3.23706890 8.78055690 4.12832490 4.76045930 6.78057510 3.29511760 6.10592630 6.63703030 5.36159530 3.07207900 8.51978060 4.82518400 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1347 Maximum index for augmentation-charges 4068 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3747705E+03 (-0.1428038E+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 = 1080.13838100 -Hartree energ DENC = -2871.53460854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09161698 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01667316 eigenvalues EBANDS = -266.66636369 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 374.77051691 eV energy without entropy = 374.75384374 energy(sigma->0) = 374.76495919 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3721947E+03 (-0.3598244E+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 = 1080.13838100 -Hartree energ DENC = -2871.53460854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09161698 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00538971 eigenvalues EBANDS = -638.84975199 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 2.57584516 eV energy without entropy = 2.57045545 energy(sigma->0) = 2.57404859 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9925295E+02 (-0.9891574E+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 = 1080.13838100 -Hartree energ DENC = -2871.53460854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09161698 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01440135 eigenvalues EBANDS = -738.11171284 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.67710405 eV energy without entropy = -96.69150540 energy(sigma->0) = -96.68190450 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4538575E+01 (-0.4529359E+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 = 1080.13838100 -Hartree energ DENC = -2871.53460854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09161698 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01849531 eigenvalues EBANDS = -742.65438162 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.21567888 eV energy without entropy = -101.23417419 energy(sigma->0) = -101.22184398 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8990987E-01 (-0.8987110E-01) number of electron 49.9999979 magnetization augmentation part 2.6983847 magnetization Broyden mixing: rms(total) = 0.22685E+01 rms(broyden)= 0.22676E+01 rms(prec ) = 0.27712E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.13838100 -Hartree energ DENC = -2871.53460854 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 96.09161698 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01817857 eigenvalues EBANDS = -742.74397475 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -101.30558874 eV energy without entropy = -101.32376732 energy(sigma->0) = -101.31164827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) : 0.8646665E+01 (-0.3085871E+01) number of electron 49.9999982 magnetization augmentation part 2.1306418 magnetization Broyden mixing: rms(total) = 0.11898E+01 rms(broyden)= 0.11894E+01 rms(prec ) = 0.13218E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1900 1.1900 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.13838100 -Hartree energ DENC = -2973.50415929 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.91407275 PAW double counting = 3157.50359941 -3095.89459789 entropy T*S EENTRO = 0.01702488 eigenvalues EBANDS = -637.46839548 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -92.65892341 eV energy without entropy = -92.67594830 energy(sigma->0) = -92.66459837 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8617374E+00 (-0.1718029E+00) number of electron 49.9999982 magnetization augmentation part 2.0440265 magnetization Broyden mixing: rms(total) = 0.47975E+00 rms(broyden)= 0.47968E+00 rms(prec ) = 0.58373E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2768 1.1159 1.4378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.13838100 -Hartree energ DENC = -2999.99937602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09061108 PAW double counting = 4876.98251593 -4815.49966564 entropy T*S EENTRO = 0.01524208 eigenvalues EBANDS = -612.16004564 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.79718601 eV energy without entropy = -91.81242809 energy(sigma->0) = -91.80226671 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.3764091E+00 (-0.5447940E-01) number of electron 49.9999982 magnetization augmentation part 2.0634677 magnetization Broyden mixing: rms(total) = 0.16285E+00 rms(broyden)= 0.16283E+00 rms(prec ) = 0.22241E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4726 2.1947 1.1116 1.1116 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.13838100 -Hartree energ DENC = -3015.62431178 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.38663398 PAW double counting = 5647.71989389 -5586.24726038 entropy T*S EENTRO = 0.01412081 eigenvalues EBANDS = -597.44338566 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.42077694 eV energy without entropy = -91.43489775 energy(sigma->0) = -91.42548388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8290644E-01 (-0.1302405E-01) number of electron 49.9999982 magnetization augmentation part 2.0654709 magnetization Broyden mixing: rms(total) = 0.42228E-01 rms(broyden)= 0.42207E-01 rms(prec ) = 0.85931E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5834 2.4491 1.0967 1.0967 1.6912 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.13838100 -Hartree energ DENC = -3031.48682292 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39098256 PAW double counting = 5950.09005152 -5888.67094534 entropy T*S EENTRO = 0.01410303 eigenvalues EBANDS = -582.44877154 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33787050 eV energy without entropy = -91.35197354 energy(sigma->0) = -91.34257151 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) : 0.9013478E-02 (-0.4568591E-02) number of electron 49.9999982 magnetization augmentation part 2.0548719 magnetization Broyden mixing: rms(total) = 0.30372E-01 rms(broyden)= 0.30360E-01 rms(prec ) = 0.53507E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6593 2.5058 2.5058 0.9557 1.1646 1.1646 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.13838100 -Hartree energ DENC = -3041.53302269 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78362675 PAW double counting = 5964.33745367 -5902.93297209 entropy T*S EENTRO = 0.01441945 eigenvalues EBANDS = -572.77189430 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.32885702 eV energy without entropy = -91.34327648 energy(sigma->0) = -91.33366351 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.4730792E-02 (-0.1378070E-02) number of electron 49.9999982 magnetization augmentation part 2.0625938 magnetization Broyden mixing: rms(total) = 0.15489E-01 rms(broyden)= 0.15481E-01 rms(prec ) = 0.30495E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6764 2.8225 1.9887 1.9887 0.9495 1.1545 1.1545 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.13838100 -Hartree energ DENC = -3042.74172005 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.68056283 PAW double counting = 5877.69531924 -5816.24172575 entropy T*S EENTRO = 0.01436505 eigenvalues EBANDS = -571.51392132 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33358782 eV energy without entropy = -91.34795286 energy(sigma->0) = -91.33837617 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.2871929E-02 (-0.3028549E-03) number of electron 49.9999982 magnetization augmentation part 2.0625799 magnetization Broyden mixing: rms(total) = 0.11197E-01 rms(broyden)= 0.11196E-01 rms(prec ) = 0.19336E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7902 3.6627 2.5497 2.0316 0.9702 1.0188 1.1491 1.1491 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.13838100 -Hartree energ DENC = -3045.82098530 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.78706385 PAW double counting = 5900.10273337 -5838.64784533 entropy T*S EENTRO = 0.01431905 eigenvalues EBANDS = -568.54527759 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.33645975 eV energy without entropy = -91.35077880 energy(sigma->0) = -91.34123276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.3793194E-02 (-0.1645360E-03) number of electron 49.9999982 magnetization augmentation part 2.0598418 magnetization Broyden mixing: rms(total) = 0.44770E-02 rms(broyden)= 0.44731E-02 rms(prec ) = 0.88679E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8590 4.2955 2.4600 2.3002 1.4755 0.9545 1.0705 1.1579 1.1579 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.13838100 -Hartree energ DENC = -3047.44868492 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80417906 PAW double counting = 5900.94362981 -5839.49023088 entropy T*S EENTRO = 0.01436065 eigenvalues EBANDS = -566.93703885 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34025294 eV energy without entropy = -91.35461359 energy(sigma->0) = -91.34503982 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.3509804E-02 (-0.6407041E-04) number of electron 49.9999982 magnetization augmentation part 2.0598149 magnetization Broyden mixing: rms(total) = 0.31833E-02 rms(broyden)= 0.31813E-02 rms(prec ) = 0.53177E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9248 5.5207 2.6575 2.3671 1.5835 0.9144 1.0691 1.0691 1.0708 1.0708 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.13838100 -Hartree energ DENC = -3048.01203318 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.80812073 PAW double counting = 5906.49625940 -5845.04322271 entropy T*S EENTRO = 0.01440288 eigenvalues EBANDS = -566.38082206 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34376274 eV energy without entropy = -91.35816562 energy(sigma->0) = -91.34856370 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1281700E-02 (-0.1379593E-04) number of electron 49.9999982 magnetization augmentation part 2.0592536 magnetization Broyden mixing: rms(total) = 0.34166E-02 rms(broyden)= 0.34162E-02 rms(prec ) = 0.47826E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9388 5.9672 2.7138 2.2359 1.8643 1.2292 1.2292 0.9448 0.9448 1.1294 1.1294 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.13838100 -Hartree energ DENC = -3048.22235040 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.81338608 PAW double counting = 5908.15937303 -5846.70816042 entropy T*S EENTRO = 0.01438339 eigenvalues EBANDS = -566.17520831 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34504444 eV energy without entropy = -91.35942784 energy(sigma->0) = -91.34983891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.1294585E-02 (-0.3454063E-04) number of electron 49.9999982 magnetization augmentation part 2.0602996 magnetization Broyden mixing: rms(total) = 0.20147E-02 rms(broyden)= 0.20126E-02 rms(prec ) = 0.28564E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9895 6.8217 3.1670 2.5165 1.9773 1.1555 1.1555 1.1805 0.9565 0.9565 0.9988 0.9988 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.13838100 -Hartree energ DENC = -3048.06082673 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79917392 PAW double counting = 5900.65450148 -5839.20048583 entropy T*S EENTRO = 0.01434472 eigenvalues EBANDS = -566.32657878 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34633903 eV energy without entropy = -91.36068375 energy(sigma->0) = -91.35112060 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.3399843E-03 (-0.4307096E-05) number of electron 49.9999982 magnetization augmentation part 2.0603120 magnetization Broyden mixing: rms(total) = 0.14417E-02 rms(broyden)= 0.14415E-02 rms(prec ) = 0.18970E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9635 6.9392 3.2059 2.5012 2.2491 1.0646 1.0646 1.3874 1.1142 1.1142 0.9250 0.9982 0.9982 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.13838100 -Hartree energ DENC = -3048.07248706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79915364 PAW double counting = 5901.73696323 -5840.28338749 entropy T*S EENTRO = 0.01436262 eigenvalues EBANDS = -566.31481614 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34667901 eV energy without entropy = -91.36104163 energy(sigma->0) = -91.35146655 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.2683446E-03 (-0.7390162E-05) number of electron 49.9999982 magnetization augmentation part 2.0604621 magnetization Broyden mixing: rms(total) = 0.14680E-02 rms(broyden)= 0.14673E-02 rms(prec ) = 0.18289E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0077 7.2856 3.9558 2.5471 2.3396 1.7945 1.1292 1.1292 1.0542 1.0542 0.9259 0.9259 0.9797 0.9797 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.13838100 -Hartree energ DENC = -3048.01110126 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79585862 PAW double counting = 5901.07218832 -5839.61809175 entropy T*S EENTRO = 0.01437620 eigenvalues EBANDS = -566.37370968 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34694736 eV energy without entropy = -91.36132356 energy(sigma->0) = -91.35173942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 544 total energy-change (2. order) :-0.8911463E-04 (-0.1790188E-05) number of electron 49.9999982 magnetization augmentation part 2.0601579 magnetization Broyden mixing: rms(total) = 0.56410E-03 rms(broyden)= 0.56375E-03 rms(prec ) = 0.72089E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0033 7.5956 4.2699 2.6970 2.4174 1.8666 0.9671 0.9671 1.1586 1.1586 1.0292 1.0292 0.9408 0.9744 0.9744 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.13838100 -Hartree energ DENC = -3048.04046437 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79816770 PAW double counting = 5902.43713534 -5840.98382535 entropy T*S EENTRO = 0.01437105 eigenvalues EBANDS = -566.34595304 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34703647 eV energy without entropy = -91.36140753 energy(sigma->0) = -91.35182682 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 448 total energy-change (2. order) :-0.3812527E-04 (-0.7287372E-06) number of electron 49.9999982 magnetization augmentation part 2.0600657 magnetization Broyden mixing: rms(total) = 0.19037E-03 rms(broyden)= 0.19003E-03 rms(prec ) = 0.27610E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0635 7.8975 4.6773 2.8205 2.5782 1.9173 1.9173 0.9946 0.9946 1.1421 1.1421 1.0778 1.0778 0.9162 0.9162 0.8826 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.13838100 -Hartree energ DENC = -3048.04301943 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79855284 PAW double counting = 5902.72839703 -5841.27513617 entropy T*S EENTRO = 0.01436872 eigenvalues EBANDS = -566.34376978 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34707460 eV energy without entropy = -91.36144332 energy(sigma->0) = -91.35186417 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 420 total energy-change (2. order) :-0.2898908E-04 (-0.5042159E-06) number of electron 49.9999982 magnetization augmentation part 2.0600535 magnetization Broyden mixing: rms(total) = 0.15473E-03 rms(broyden)= 0.15455E-03 rms(prec ) = 0.19978E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 2.0391 7.9600 4.8587 2.9313 2.6635 2.2095 1.9110 0.9952 0.9952 1.1023 1.1023 1.0422 1.0422 0.9369 0.9369 0.9690 0.9690 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.13838100 -Hartree energ DENC = -3048.04213761 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79859362 PAW double counting = 5902.84748280 -5841.39430914 entropy T*S EENTRO = 0.01436562 eigenvalues EBANDS = -566.34463106 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34710359 eV energy without entropy = -91.36146920 energy(sigma->0) = -91.35189212 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3845795E-05 (-0.1004783E-06) number of electron 49.9999982 magnetization augmentation part 2.0600535 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 1080.13838100 -Hartree energ DENC = -3048.04485908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.79873222 PAW double counting = 5902.93605181 -5841.48291985 entropy T*S EENTRO = 0.01436700 eigenvalues EBANDS = -566.34201172 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.34710743 eV energy without entropy = -91.36147443 energy(sigma->0) = -91.35189643 -------------------------------------------------------------------------------------------------------- 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 -79.6913 2 -79.7102 3 -79.7224 4 -79.7180 5 -93.1447 6 -93.1344 7 -93.1355 8 -93.1459 9 -39.6951 10 -39.6666 11 -39.6936 12 -39.6390 13 -39.6868 14 -39.6811 15 -40.3170 16 -39.7020 17 -39.6695 18 -40.3267 E-fermi : -5.7237 XC(G=0): -2.5958 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3217 2.00000 2 -23.7991 2.00000 3 -23.7866 2.00000 4 -23.2427 2.00000 5 -14.2753 2.00000 6 -13.0484 2.00000 7 -13.0333 2.00000 8 -11.0451 2.00000 9 -10.2953 2.00000 10 -9.6757 2.00000 11 -9.4132 2.00000 12 -9.1939 2.00000 13 -9.1264 2.00000 14 -8.9540 2.00000 15 -8.7931 2.00000 16 -8.4837 2.00000 17 -8.1225 2.00000 18 -7.6975 2.00000 19 -7.5999 2.00000 20 -7.1476 2.00000 21 -6.9694 2.00000 22 -6.8342 2.00000 23 -6.2370 2.00171 24 -6.1748 2.00643 25 -5.8864 1.98687 26 0.1884 0.00000 27 0.4026 0.00000 28 0.4995 0.00000 29 0.6069 0.00000 30 0.7649 0.00000 31 1.3049 0.00000 32 1.4007 0.00000 33 1.4922 0.00000 34 1.5332 0.00000 35 1.7707 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.3222 2.00000 2 -23.7994 2.00000 3 -23.7871 2.00000 4 -23.2432 2.00000 5 -14.2755 2.00000 6 -13.0488 2.00000 7 -13.0337 2.00000 8 -11.0456 2.00000 9 -10.2937 2.00000 10 -9.6777 2.00000 11 -9.4129 2.00000 12 -9.1951 2.00000 13 -9.1272 2.00000 14 -8.9545 2.00000 15 -8.7930 2.00000 16 -8.4842 2.00000 17 -8.1230 2.00000 18 -7.6982 2.00000 19 -7.6010 2.00000 20 -7.1490 2.00000 21 -6.9704 2.00000 22 -6.8353 2.00000 23 -6.2340 2.00183 24 -6.1744 2.00648 25 -5.8938 2.00386 26 0.3211 0.00000 27 0.3401 0.00000 28 0.6086 0.00000 29 0.6747 0.00000 30 0.7277 0.00000 31 0.9366 0.00000 32 1.4297 0.00000 33 1.4515 0.00000 34 1.6723 0.00000 35 1.7265 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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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 ----------------------------------------------------------------------------------------------- -.355E+02 0.189E+03 0.587E+02 0.365E+02 -.207E+03 -.671E+02 -.103E+01 0.175E+02 0.842E+01 0.112E-03 -.159E-03 0.137E-03 -.118E+03 -.408E+02 0.167E+03 0.120E+03 0.417E+02 -.185E+03 -.198E+01 -.900E+00 0.183E+02 0.251E-03 0.151E-03 -.577E-03 0.713E+02 0.538E+02 -.190E+03 -.663E+02 -.584E+02 0.208E+03 -.501E+01 0.453E+01 -.183E+02 -.571E-04 -.153E-03 0.793E-03 0.956E+02 -.158E+03 0.219E+02 -.109E+03 0.168E+03 -.309E+02 0.131E+02 -.108E+02 0.883E+01 -.141E-04 0.288E-03 0.893E-04 0.113E+03 0.140E+03 -.265E+02 -.116E+03 -.143E+03 0.265E+02 0.257E+01 0.232E+01 0.133E-01 -.307E-03 0.404E-03 0.604E-03 -.169E+03 0.769E+02 0.412E+02 0.172E+03 -.779E+02 -.411E+02 -.330E+01 0.998E+00 -.139E+00 0.159E-03 0.609E-03 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SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -91.3471074317 eV energy without entropy= -91.3614744279 energy(sigma->0) = -91.35189643 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.236 2.974 0.005 4.215 2 1.236 2.975 0.005 4.216 3 1.236 2.972 0.005 4.213 4 1.236 2.975 0.005 4.216 5 0.673 0.955 0.304 1.932 6 0.672 0.956 0.306 1.935 7 0.673 0.960 0.309 1.942 8 0.673 0.955 0.304 1.932 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.153 15 0.155 0.001 0.000 0.156 16 0.153 0.001 0.000 0.153 17 0.152 0.001 0.000 0.153 18 0.155 0.001 0.000 0.156 -------------------------------------------------- tot 9.16 15.73 1.24 26.14 total amount of memory used by VASP MPI-rank0 218267. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1517. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 158.322 User time (sec): 157.458 System time (sec): 0.864 Elapsed time (sec): 158.523 Maximum memory used (kb): 890272. Average memory used (kb): N/A Minor page faults: 170902 Major page faults: 0 Voluntary context switches: 4550