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 21:06:49 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 0.469 0.233 0.479- 5 1.64 6 1.65 2 0.554 0.472 0.377- 6 1.68 8 1.72 3 0.332 0.374 0.663- 5 1.65 7 1.66 4 0.306 0.636 0.597- 18 1.02 7 1.62 5 0.330 0.240 0.566- 9 1.49 10 1.49 1 1.64 3 1.65 6 0.602 0.322 0.435- 11 1.50 12 1.50 1 1.65 2 1.68 7 0.275 0.523 0.709- 14 1.51 13 1.52 4 1.62 3 1.66 8 0.511 0.638 0.389- 16 1.48 17 1.52 15 1.62 2 1.72 9 0.325 0.119 0.654- 5 1.49 10 0.214 0.246 0.472- 5 1.49 11 0.670 0.242 0.328- 6 1.50 12 0.691 0.336 0.555- 6 1.50 13 0.125 0.502 0.723- 7 1.52 14 0.344 0.545 0.842- 7 1.51 15 0.380 0.731 0.364- 8 1.62 16 0.585 0.698 0.275- 8 1.48 17 0.575 0.681 0.520- 8 1.52 18 0.322 0.736 0.583- 4 1.02 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) 0.469073460 0.233248890 0.478590820 0.554349630 0.471961290 0.377188880 0.331851930 0.373839740 0.662894310 0.305704080 0.635755530 0.597380330 0.330085960 0.239708220 0.566108410 0.601588330 0.321772370 0.435408270 0.274712010 0.522942440 0.708718490 0.511195760 0.638485260 0.389121160 0.325049090 0.118700320 0.653530480 0.214153820 0.245674630 0.471943370 0.670063430 0.241905170 0.328249540 0.691200500 0.336452460 0.555042070 0.125229810 0.501727880 0.722513840 0.343501750 0.544926930 0.841850110 0.380066340 0.730503480 0.363905900 0.585183500 0.697780030 0.275325080 0.574673630 0.681436210 0.519825010 0.322403100 0.735697130 0.583461890 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) 0.46907346 0.23324889 0.47859082 0.55434963 0.47196129 0.37718888 0.33185193 0.37383974 0.66289431 0.30570408 0.63575553 0.59738033 0.33008596 0.23970822 0.56610841 0.60158833 0.32177237 0.43540827 0.27471201 0.52294244 0.70871849 0.51119576 0.63848526 0.38912116 0.32504909 0.11870032 0.65353048 0.21415382 0.24567463 0.47194337 0.67006343 0.24190517 0.32824954 0.69120050 0.33645246 0.55504207 0.12522981 0.50172788 0.72251384 0.34350175 0.54492693 0.84185011 0.38006634 0.73050348 0.36390590 0.58518350 0.69778003 0.27532508 0.57467363 0.68143621 0.51982501 0.32240310 0.73569713 0.58346189 position of ions in cartesian coordinates (Angst): 4.69073460 2.33248890 4.78590820 5.54349630 4.71961290 3.77188880 3.31851930 3.73839740 6.62894310 3.05704080 6.35755530 5.97380330 3.30085960 2.39708220 5.66108410 6.01588330 3.21772370 4.35408270 2.74712010 5.22942440 7.08718490 5.11195760 6.38485260 3.89121160 3.25049090 1.18700320 6.53530480 2.14153820 2.45674630 4.71943370 6.70063430 2.41905170 3.28249540 6.91200500 3.36452460 5.55042070 1.25229810 5.01727880 7.22513840 3.43501750 5.44926930 8.41850110 3.80066340 7.30503480 3.63905900 5.85183500 6.97780030 2.75325080 5.74673630 6.81436210 5.19825010 3.22403100 7.35697130 5.83461890 -------------------------------------------------------------------------------------------------------- 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 1339 Maximum index for augmentation-charges 4061 (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) : 0.3634176E+03 (-0.1424081E+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 = 892.40194416 -Hartree energ DENC = -2696.72780778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.45101217 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01206585 eigenvalues EBANDS = -264.42030690 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 363.41759379 eV energy without entropy = 363.42965963 energy(sigma->0) = 363.42161573 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 845 total energy-change (2. order) :-0.3589327E+03 (-0.3460747E+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 = 892.40194416 -Hartree energ DENC = -2696.72780778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.45101217 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00775964 eigenvalues EBANDS = -623.37280071 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 4.48492546 eV energy without entropy = 4.47716582 energy(sigma->0) = 4.48233891 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.9897655E+02 (-0.9859347E+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 = 892.40194416 -Hartree energ DENC = -2696.72780778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.45101217 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02032168 eigenvalues EBANDS = -722.36190795 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -94.49161975 eV energy without entropy = -94.51194142 energy(sigma->0) = -94.49839364 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4421346E+01 (-0.4409905E+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 = 892.40194416 -Hartree energ DENC = -2696.72780778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.45101217 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01296411 eigenvalues EBANDS = -726.77589640 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -98.91296576 eV energy without entropy = -98.92592987 energy(sigma->0) = -98.91728713 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9493099E-01 (-0.9487418E-01) number of electron 49.9999915 magnetization augmentation part 2.6737656 magnetization Broyden mixing: rms(total) = 0.21649E+01 rms(broyden)= 0.21638E+01 rms(prec ) = 0.26820E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40194416 -Hartree energ DENC = -2696.72780778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.45101217 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01281404 eigenvalues EBANDS = -726.87067732 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.00789675 eV energy without entropy = -99.02071079 energy(sigma->0) = -99.01216809 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8506538E+01 (-0.3103342E+01) number of electron 49.9999928 magnetization augmentation part 2.1007163 magnetization Broyden mixing: rms(total) = 0.11207E+01 rms(broyden)= 0.11203E+01 rms(prec ) = 0.12546E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1364 1.1364 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40194416 -Hartree energ DENC = -2797.91402639 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.05677408 PAW double counting = 3015.90137549 -2954.26088724 entropy T*S EENTRO = 0.03771715 eigenvalues EBANDS = -622.35940672 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50135827 eV energy without entropy = -90.53907542 energy(sigma->0) = -90.51393066 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7732246E+00 (-0.1697376E+00) number of electron 49.9999929 magnetization augmentation part 2.0197692 magnetization Broyden mixing: rms(total) = 0.47725E+00 rms(broyden)= 0.47719E+00 rms(prec ) = 0.58694E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2457 1.1336 1.3577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40194416 -Hartree energ DENC = -2820.74836274 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.90616814 PAW double counting = 4460.46742387 -4398.90642344 entropy T*S EENTRO = 0.03549499 eigenvalues EBANDS = -600.51952987 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.72813370 eV energy without entropy = -89.76362869 energy(sigma->0) = -89.73996536 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.3842120E+00 (-0.6053552E-01) number of electron 49.9999929 magnetization augmentation part 2.0418158 magnetization Broyden mixing: rms(total) = 0.16762E+00 rms(broyden)= 0.16760E+00 rms(prec ) = 0.23108E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4501 2.1618 1.0942 1.0942 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40194416 -Hartree energ DENC = -2835.13151152 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09903530 PAW double counting = 5101.81292530 -5040.24715952 entropy T*S EENTRO = 0.03316554 eigenvalues EBANDS = -586.94747217 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.34392173 eV energy without entropy = -89.37708726 energy(sigma->0) = -89.35497690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8892054E-01 (-0.1332199E-01) number of electron 49.9999930 magnetization augmentation part 2.0436481 magnetization Broyden mixing: rms(total) = 0.43724E-01 rms(broyden)= 0.43698E-01 rms(prec ) = 0.87500E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4803 2.3730 1.0874 1.0874 1.3735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40194416 -Hartree energ DENC = -2850.92561353 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.10021622 PAW double counting = 5356.20551135 -5294.69501899 entropy T*S EENTRO = 0.03260429 eigenvalues EBANDS = -572.00979588 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.25500119 eV energy without entropy = -89.28760548 energy(sigma->0) = -89.26586929 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.7255674E-02 (-0.3719872E-02) number of electron 49.9999930 magnetization augmentation part 2.0346392 magnetization Broyden mixing: rms(total) = 0.31337E-01 rms(broyden)= 0.31325E-01 rms(prec ) = 0.56348E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5691 2.3169 2.3169 0.9443 1.1338 1.1338 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40194416 -Hartree energ DENC = -2858.82017927 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.44429410 PAW double counting = 5387.79157088 -5326.29603619 entropy T*S EENTRO = 0.03260628 eigenvalues EBANDS = -564.43709667 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.24774551 eV energy without entropy = -89.28035180 energy(sigma->0) = -89.25861427 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4752356E-02 (-0.1148087E-02) number of electron 49.9999930 magnetization augmentation part 2.0409199 magnetization Broyden mixing: rms(total) = 0.15282E-01 rms(broyden)= 0.15270E-01 rms(prec ) = 0.32872E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5071 2.5787 2.3323 1.1032 1.1032 0.9626 0.9626 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40194416 -Hartree energ DENC = -2860.71307455 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.40754989 PAW double counting = 5324.58096576 -5263.04843739 entropy T*S EENTRO = 0.03249119 eigenvalues EBANDS = -562.54908812 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.25249787 eV energy without entropy = -89.28498906 energy(sigma->0) = -89.26332827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1134611E-02 (-0.2515129E-03) number of electron 49.9999930 magnetization augmentation part 2.0392544 magnetization Broyden mixing: rms(total) = 0.11360E-01 rms(broyden)= 0.11358E-01 rms(prec ) = 0.23578E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5547 2.7929 2.5754 0.9374 1.1981 1.1981 1.0906 1.0906 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40194416 -Hartree energ DENC = -2862.88830581 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.49282582 PAW double counting = 5335.88678393 -5274.35596251 entropy T*S EENTRO = 0.03266914 eigenvalues EBANDS = -560.45873841 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.25363248 eV energy without entropy = -89.28630162 energy(sigma->0) = -89.26452219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 716 total energy-change (2. order) :-0.3947133E-02 (-0.3063972E-03) number of electron 49.9999930 magnetization augmentation part 2.0386153 magnetization Broyden mixing: rms(total) = 0.81470E-02 rms(broyden)= 0.81404E-02 rms(prec ) = 0.14962E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5916 3.2109 2.2434 2.2434 1.1167 1.1167 0.9366 0.9325 0.9325 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40194416 -Hartree energ DENC = -2864.33895511 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.50460627 PAW double counting = 5328.95423023 -5267.41434701 entropy T*S EENTRO = 0.03294781 eigenvalues EBANDS = -559.03315716 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.25757961 eV energy without entropy = -89.29052742 energy(sigma->0) = -89.26856222 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.2460785E-02 (-0.6198320E-04) number of electron 49.9999930 magnetization augmentation part 2.0379193 magnetization Broyden mixing: rms(total) = 0.56570E-02 rms(broyden)= 0.56562E-02 rms(prec ) = 0.98274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6544 3.8591 2.6028 2.1843 1.1379 1.1379 0.9433 0.9941 1.0150 1.0150 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40194416 -Hartree energ DENC = -2865.40236010 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.53398589 PAW double counting = 5336.67962709 -5275.13925554 entropy T*S EENTRO = 0.03293401 eigenvalues EBANDS = -558.00206711 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.26004040 eV energy without entropy = -89.29297441 energy(sigma->0) = -89.27101840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 741 total energy-change (2. order) :-0.2541038E-02 (-0.1062625E-03) number of electron 49.9999930 magnetization augmentation part 2.0376105 magnetization Broyden mixing: rms(total) = 0.39035E-02 rms(broyden)= 0.38988E-02 rms(prec ) = 0.63265E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7071 4.8264 2.6739 2.2440 1.1518 1.1518 0.9440 1.0601 1.0601 0.9794 0.9794 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40194416 -Hartree energ DENC = -2865.83447405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.53243564 PAW double counting = 5332.50887096 -5270.96865335 entropy T*S EENTRO = 0.03290579 eigenvalues EBANDS = -557.57076179 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.26258144 eV energy without entropy = -89.29548723 energy(sigma->0) = -89.27355003 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 768 total energy-change (2. order) :-0.9900996E-03 (-0.1512583E-04) number of electron 49.9999930 magnetization augmentation part 2.0379162 magnetization Broyden mixing: rms(total) = 0.23852E-02 rms(broyden)= 0.23848E-02 rms(prec ) = 0.40387E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7556 5.4643 2.7387 2.1919 1.7136 1.0299 1.0299 0.9370 1.0844 1.0844 1.0187 1.0187 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40194416 -Hartree energ DENC = -2865.91403494 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.52859048 PAW double counting = 5332.58973192 -5271.04858296 entropy T*S EENTRO = 0.03294670 eigenvalues EBANDS = -557.48931809 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.26357154 eV energy without entropy = -89.29651824 energy(sigma->0) = -89.27455377 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 772 total energy-change (2. order) :-0.1055728E-02 (-0.2655728E-04) number of electron 49.9999930 magnetization augmentation part 2.0379924 magnetization Broyden mixing: rms(total) = 0.17230E-02 rms(broyden)= 0.17207E-02 rms(prec ) = 0.26382E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8185 6.3017 2.9551 2.2260 2.2260 0.9986 0.9986 1.1193 1.1193 1.0271 0.8907 0.9799 0.9799 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40194416 -Hartree energ DENC = -2865.98345399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.52559359 PAW double counting = 5332.56201300 -5271.02123970 entropy T*S EENTRO = 0.03301248 eigenvalues EBANDS = -557.41764800 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.26462727 eV energy without entropy = -89.29763975 energy(sigma->0) = -89.27563143 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.4142383E-03 (-0.4088483E-05) number of electron 49.9999930 magnetization augmentation part 2.0380109 magnetization Broyden mixing: rms(total) = 0.10294E-02 rms(broyden)= 0.10292E-02 rms(prec ) = 0.15199E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8897 6.9184 3.5325 2.6227 2.0222 1.4593 1.0089 1.0089 1.1046 1.1046 0.9083 0.9501 0.9628 0.9628 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40194416 -Hartree energ DENC = -2865.97897542 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.52404895 PAW double counting = 5332.48396688 -5270.94324896 entropy T*S EENTRO = 0.03300467 eigenvalues EBANDS = -557.42093298 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.26504150 eV energy without entropy = -89.29804617 energy(sigma->0) = -89.27604306 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) :-0.2060625E-03 (-0.4830509E-05) number of electron 49.9999930 magnetization augmentation part 2.0380298 magnetization Broyden mixing: rms(total) = 0.52889E-03 rms(broyden)= 0.52765E-03 rms(prec ) = 0.76992E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8826 7.1373 3.7579 2.5303 2.2782 1.0024 1.0024 1.4486 1.1140 1.1140 0.9292 1.0657 1.0657 0.9554 0.9554 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40194416 -Hartree energ DENC = -2865.98705101 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.52438129 PAW double counting = 5332.94642492 -5271.40579285 entropy T*S EENTRO = 0.03299548 eigenvalues EBANDS = -557.41330074 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.26524757 eV energy without entropy = -89.29824305 energy(sigma->0) = -89.27624606 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.1048267E-03 (-0.7784342E-06) number of electron 49.9999930 magnetization augmentation part 2.0379941 magnetization Broyden mixing: rms(total) = 0.19707E-03 rms(broyden)= 0.19697E-03 rms(prec ) = 0.33488E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9717 7.6421 4.4796 2.7787 2.4886 1.9168 1.0048 1.0048 0.9584 0.9584 1.1122 1.1122 1.1709 1.0952 0.9670 0.8866 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40194416 -Hartree energ DENC = -2865.96685866 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.52343543 PAW double counting = 5332.71642618 -5271.17585622 entropy T*S EENTRO = 0.03300458 eigenvalues EBANDS = -557.43259905 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.26535239 eV energy without entropy = -89.29835697 energy(sigma->0) = -89.27635392 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 490 total energy-change (2. order) :-0.4385913E-04 (-0.7945341E-06) number of electron 49.9999930 magnetization augmentation part 2.0379482 magnetization Broyden mixing: rms(total) = 0.21782E-03 rms(broyden)= 0.21767E-03 rms(prec ) = 0.29040E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8942 7.6432 4.5300 2.7708 2.4662 1.9418 0.9963 0.9963 1.2350 1.0829 1.0829 0.9656 0.9656 0.9347 0.9347 0.8810 0.8810 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40194416 -Hartree energ DENC = -2865.96999654 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.52379571 PAW double counting = 5332.82711443 -5271.28656342 entropy T*S EENTRO = 0.03300803 eigenvalues EBANDS = -557.42984981 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.26539625 eV energy without entropy = -89.29840428 energy(sigma->0) = -89.27639893 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.7643124E-05 (-0.1158155E-06) number of electron 49.9999930 magnetization augmentation part 2.0379482 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.40194416 -Hartree energ DENC = -2865.96971766 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.52377701 PAW double counting = 5332.73610781 -5271.19552411 entropy T*S EENTRO = 0.03300598 eigenvalues EBANDS = -557.43014827 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.26540389 eV energy without entropy = -89.29840987 energy(sigma->0) = -89.27640589 -------------------------------------------------------------------------------------------------------- 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 -79.6146 2 -79.4602 3 -79.5407 4 -80.0101 5 -93.1694 6 -93.1903 7 -93.1306 8 -93.0366 9 -39.7706 10 -39.7111 11 -39.6392 12 -39.6091 13 -39.3324 14 -39.3834 15 -39.4818 16 -39.2314 17 -39.5524 18 -43.9554 E-fermi : -5.6341 XC(G=0): -2.6601 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1999 2.00000 2 -23.8880 2.00000 3 -23.3430 2.00000 4 -23.0320 2.00000 5 -14.1153 2.00000 6 -13.4645 2.00000 7 -12.7473 2.00000 8 -11.5882 2.00000 9 -10.4171 2.00000 10 -9.8090 2.00000 11 -9.3161 2.00000 12 -9.1339 2.00000 13 -8.7908 2.00000 14 -8.5704 2.00000 15 -8.3746 2.00000 16 -7.9957 2.00000 17 -7.6570 2.00000 18 -7.3819 2.00000 19 -7.1096 2.00000 20 -6.9945 2.00000 21 -6.8405 2.00000 22 -6.2566 2.00010 23 -5.9998 2.02671 24 -5.9039 2.06691 25 -5.7692 1.90214 26 -0.8661 -0.00000 27 -0.0016 0.00000 28 0.3863 0.00000 29 0.5963 0.00000 30 0.6411 0.00000 31 1.0444 0.00000 32 1.3028 0.00000 33 1.4132 0.00000 34 1.5136 0.00000 35 1.6557 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2005 2.00000 2 -23.8884 2.00000 3 -23.3435 2.00000 4 -23.0326 2.00000 5 -14.1156 2.00000 6 -13.4649 2.00000 7 -12.7475 2.00000 8 -11.5887 2.00000 9 -10.4161 2.00000 10 -9.8094 2.00000 11 -9.3185 2.00000 12 -9.1346 2.00000 13 -8.7903 2.00000 14 -8.5699 2.00000 15 -8.3750 2.00000 16 -7.9963 2.00000 17 -7.6583 2.00000 18 -7.3832 2.00000 19 -7.1106 2.00000 20 -6.9959 2.00000 21 -6.8419 2.00000 22 -6.2574 2.00010 23 -5.9961 2.02809 24 -5.9038 2.06695 25 -5.7755 1.92467 26 -0.8571 -0.00000 27 0.0744 0.00000 28 0.4538 0.00000 29 0.6588 0.00000 30 0.6760 0.00000 31 0.8352 0.00000 32 1.1246 0.00000 33 1.4206 0.00000 34 1.5210 0.00000 35 1.5955 0.00000 k-point 3 : 0.0000 0.5000 0.0000 band No. band energies 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0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction ----------------------------------------------------------------------------------------------- -.327E+02 0.181E+03 0.633E+02 0.346E+02 -.199E+03 -.721E+02 -.185E+01 0.179E+02 0.890E+01 0.339E-03 -.572E-03 0.743E-05 -.723E+02 -.463E+02 0.134E+03 0.738E+02 0.461E+02 -.148E+03 -.230E+01 0.705E+00 0.138E+02 0.243E-03 0.195E-03 -.384E-03 0.299E+02 0.539E+02 -.140E+03 -.189E+02 -.566E+02 0.151E+03 -.110E+02 0.280E+01 -.115E+02 0.253E-03 0.472E-05 0.460E-03 0.668E+02 -.139E+03 0.165E+02 -.673E+02 0.127E+03 -.365E+02 0.100E+01 0.151E+02 0.189E+02 0.796E-04 0.264E-03 0.252E-03 0.118E+03 0.133E+03 -.823E+01 -.120E+03 -.135E+03 0.777E+01 0.240E+01 0.221E+01 0.648E+00 -.307E-03 0.200E-03 0.557E-03 -.163E+03 0.581E+02 0.273E+02 0.166E+03 -.604E+02 -.261E+02 -.363E+01 0.296E+01 -.141E+01 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ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -89.2654038948 eV energy without entropy= -89.2984098722 energy(sigma->0) = -89.27640589 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.969 0.005 4.211 2 1.232 2.930 0.004 4.165 3 1.234 2.965 0.004 4.204 4 1.229 2.964 0.007 4.199 5 0.670 0.947 0.300 1.917 6 0.667 0.925 0.285 1.877 7 0.665 0.941 0.309 1.915 8 0.674 0.899 0.171 1.744 9 0.151 0.001 0.000 0.152 10 0.151 0.001 0.000 0.152 11 0.150 0.001 0.000 0.150 12 0.150 0.001 0.000 0.151 13 0.149 0.001 0.000 0.150 14 0.149 0.001 0.000 0.150 15 0.137 0.000 0.000 0.138 16 0.153 0.001 0.000 0.154 17 0.148 0.001 0.000 0.148 18 0.133 0.004 0.000 0.138 -------------------------------------------------- tot 9.08 15.55 1.08 25.71 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): 160.791 User time (sec): 159.899 System time (sec): 0.892 Elapsed time (sec): 160.885 Maximum memory used (kb): 886604. Average memory used (kb): N/A Minor page faults: 178405 Major page faults: 0 Voluntary context switches: 3575