vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 07:13:56 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 0.463 0.258 0.479- 6 1.64 5 1.64 2 0.556 0.477 0.350- 6 1.64 8 1.65 3 0.323 0.373 0.679- 5 1.64 7 1.65 4 0.270 0.637 0.626- 18 0.97 7 1.65 5 0.327 0.250 0.570- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.596 0.338 0.426- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.254 0.512 0.734- 13 1.49 14 1.49 3 1.65 4 1.65 8 0.540 0.641 0.360- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.330 0.122 0.644- 5 1.49 10 0.210 0.259 0.479- 5 1.49 11 0.665 0.250 0.327- 6 1.48 12 0.684 0.370 0.543- 6 1.49 13 0.107 0.494 0.750- 7 1.49 14 0.323 0.543 0.862- 7 1.49 15 0.405 0.679 0.310- 8 1.49 16 0.646 0.707 0.278- 8 1.49 17 0.554 0.685 0.503- 8 1.50 18 0.358 0.675 0.612- 4 0.97 LATTYP: Found a simple cubic cell. ALAT = 10.0000000000 Lattice vectors: A1 = ( 10.0000000000, 0.0000000000, 0.0000000000) A2 = ( 0.0000000000, 10.0000000000, 0.0000000000) A3 = ( 0.0000000000, 0.0000000000, 10.0000000000) Analysis of symmetry for initial positions (statically): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The static configuration has the point symmetry C_1 . Analysis of symmetry for dynamics (positions and initial velocities): ===================================================================== Subroutine PRICEL returns: Original cell was already a primitive cell. Routine SETGRP: Setting up the symmetry group for a simple cubic supercell. Subroutine GETGRP returns: Found 1 space group operations (whereof 1 operations were pure point group operations) out of a pool of 48 trial point group operations. The dynamic configuration has the point symmetry C_1 . Subroutine INISYM returns: Found 1 space group operations (whereof 1 operations are pure point group operations), and found 1 'primitive' translations ---------------------------------------------------------------------------------------- Primitive cell volume of cell : 1000.0000 direct lattice vectors reciprocal lattice vectors 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 0.000000000 0.000000000 0.000000000 10.000000000 0.000000000 0.000000000 0.100000000 length of vectors 10.000000000 10.000000000 10.000000000 0.100000000 0.100000000 0.100000000 position of ions in fractional coordinates (direct lattice) 0.463169730 0.257948770 0.478501310 0.555903380 0.477344780 0.349826830 0.322573320 0.372771580 0.679131370 0.269925010 0.636727510 0.625704860 0.327057420 0.250341640 0.569838120 0.596498400 0.337624100 0.426183360 0.254131440 0.512477030 0.733517090 0.539740580 0.640851750 0.359685230 0.330097980 0.121677730 0.644455950 0.209576930 0.259437810 0.478572700 0.664898490 0.250430010 0.327470620 0.683582630 0.369861320 0.542888570 0.107494680 0.493990860 0.749906130 0.322860610 0.543491370 0.861913870 0.404974800 0.679393670 0.310393490 0.645728680 0.707190210 0.278157680 0.553646880 0.685462570 0.502598990 0.358224940 0.675495070 0.612311730 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) 0.46316973 0.25794877 0.47850131 0.55590338 0.47734478 0.34982683 0.32257332 0.37277158 0.67913137 0.26992501 0.63672751 0.62570486 0.32705742 0.25034164 0.56983812 0.59649840 0.33762410 0.42618336 0.25413144 0.51247703 0.73351709 0.53974058 0.64085175 0.35968523 0.33009798 0.12167773 0.64445595 0.20957693 0.25943781 0.47857270 0.66489849 0.25043001 0.32747062 0.68358263 0.36986132 0.54288857 0.10749468 0.49399086 0.74990613 0.32286061 0.54349137 0.86191387 0.40497480 0.67939367 0.31039349 0.64572868 0.70719021 0.27815768 0.55364688 0.68546257 0.50259899 0.35822494 0.67549507 0.61231173 position of ions in cartesian coordinates (Angst): 4.63169730 2.57948770 4.78501310 5.55903380 4.77344780 3.49826830 3.22573320 3.72771580 6.79131370 2.69925010 6.36727510 6.25704860 3.27057420 2.50341640 5.69838120 5.96498400 3.37624100 4.26183360 2.54131440 5.12477030 7.33517090 5.39740580 6.40851750 3.59685230 3.30097980 1.21677730 6.44455950 2.09576930 2.59437810 4.78572700 6.64898490 2.50430010 3.27470620 6.83582630 3.69861320 5.42888570 1.07494680 4.93990860 7.49906130 3.22860610 5.43491370 8.61913870 4.04974800 6.79393670 3.10393490 6.45728680 7.07190210 2.78157680 5.53646880 6.85462570 5.02598990 3.58224940 6.75495070 6.12311730 -------------------------------------------------------------------------------------------------------- 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 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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 4056 (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) : 0.3653235E+03 (-0.1429718E+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 = 833.45465687 -Hartree energ DENC = -2628.39580383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82747066 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00163130 eigenvalues EBANDS = -272.28924507 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.32352793 eV energy without entropy = 365.32189663 energy(sigma->0) = 365.32298416 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3621070E+03 (-0.3490273E+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 = 833.45465687 -Hartree energ DENC = -2628.39580383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82747066 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00254937 eigenvalues EBANDS = -634.39714104 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.21655002 eV energy without entropy = 3.21400065 energy(sigma->0) = 3.21570023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9862924E+02 (-0.9828495E+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 = 833.45465687 -Hartree energ DENC = -2628.39580383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82747066 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02102935 eigenvalues EBANDS = -733.04486304 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.41269199 eV energy without entropy = -95.43372134 energy(sigma->0) = -95.41970177 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4798991E+01 (-0.4787290E+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 = 833.45465687 -Hartree energ DENC = -2628.39580383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82747066 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03100533 eigenvalues EBANDS = -737.85383028 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.21168325 eV energy without entropy = -100.24268858 energy(sigma->0) = -100.22201836 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9594324E-01 (-0.9589205E-01) number of electron 49.9999992 magnetization augmentation part 2.6706603 magnetization Broyden mixing: rms(total) = 0.22183E+01 rms(broyden)= 0.22173E+01 rms(prec ) = 0.27284E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.45465687 -Hartree energ DENC = -2628.39580383 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82747066 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03058514 eigenvalues EBANDS = -737.94935332 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.30762649 eV energy without entropy = -100.33821163 energy(sigma->0) = -100.31782154 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8616789E+01 (-0.3093016E+01) number of electron 49.9999993 magnetization augmentation part 2.1073789 magnetization Broyden mixing: rms(total) = 0.11656E+01 rms(broyden)= 0.11652E+01 rms(prec ) = 0.12977E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1669 1.1669 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.45465687 -Hartree energ DENC = -2731.27190826 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.59326954 PAW double counting = 3101.09303926 -3039.50258466 entropy T*S EENTRO = 0.02340743 eigenvalues EBANDS = -631.71586888 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69083750 eV energy without entropy = -91.71424493 energy(sigma->0) = -91.69863998 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8016753E+00 (-0.1829215E+00) number of electron 49.9999993 magnetization augmentation part 2.0207468 magnetization Broyden mixing: rms(total) = 0.48366E+00 rms(broyden)= 0.48359E+00 rms(prec ) = 0.58881E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2627 1.1423 1.3832 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.45465687 -Hartree energ DENC = -2757.27422531 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.67555843 PAW double counting = 4717.77795212 -4656.29506315 entropy T*S EENTRO = 0.02132475 eigenvalues EBANDS = -606.88451710 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88916220 eV energy without entropy = -90.91048695 energy(sigma->0) = -90.89627045 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3756584E+00 (-0.5519434E-01) number of electron 49.9999993 magnetization augmentation part 2.0439541 magnetization Broyden mixing: rms(total) = 0.16735E+00 rms(broyden)= 0.16734E+00 rms(prec ) = 0.22668E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4686 2.2036 1.1011 1.1011 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.45465687 -Hartree energ DENC = -2772.08392945 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.91084811 PAW double counting = 5429.90735613 -5368.42493676 entropy T*S EENTRO = 0.01957639 eigenvalues EBANDS = -592.93222626 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51350377 eV energy without entropy = -90.53308015 energy(sigma->0) = -90.52002923 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8284556E-01 (-0.1328623E-01) number of electron 49.9999993 magnetization augmentation part 2.0471156 magnetization Broyden mixing: rms(total) = 0.42220E-01 rms(broyden)= 0.42198E-01 rms(prec ) = 0.83308E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5359 2.3947 1.1074 1.1074 1.5343 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.45465687 -Hartree energ DENC = -2787.91613689 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.93899358 PAW double counting = 5736.27756342 -5674.85066651 entropy T*S EENTRO = 0.01875150 eigenvalues EBANDS = -577.98897136 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43065820 eV energy without entropy = -90.44940971 energy(sigma->0) = -90.43690871 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.4559982E-02 (-0.4703445E-02) number of electron 49.9999993 magnetization augmentation part 2.0360376 magnetization Broyden mixing: rms(total) = 0.32099E-01 rms(broyden)= 0.32085E-01 rms(prec ) = 0.53538E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5511 2.2919 2.2919 0.9210 1.1254 1.1254 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.45465687 -Hartree energ DENC = -2796.67745031 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31389947 PAW double counting = 5773.67561334 -5712.26344201 entropy T*S EENTRO = 0.01820273 eigenvalues EBANDS = -569.58272951 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42609822 eV energy without entropy = -90.44430095 energy(sigma->0) = -90.43216580 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4033479E-02 (-0.7464414E-03) number of electron 49.9999993 magnetization augmentation part 2.0392628 magnetization Broyden mixing: rms(total) = 0.12333E-01 rms(broyden)= 0.12331E-01 rms(prec ) = 0.30646E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5525 2.6705 1.9466 1.0090 1.2321 1.2285 1.2285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.45465687 -Hartree energ DENC = -2797.30211087 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.24405998 PAW double counting = 5716.54998908 -5655.10291247 entropy T*S EENTRO = 0.01788096 eigenvalues EBANDS = -568.92684645 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43013170 eV energy without entropy = -90.44801266 energy(sigma->0) = -90.43609202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3515457E-02 (-0.6820534E-03) number of electron 49.9999993 magnetization augmentation part 2.0434606 magnetization Broyden mixing: rms(total) = 0.13496E-01 rms(broyden)= 0.13487E-01 rms(prec ) = 0.23241E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5074 2.6018 2.6018 0.9533 1.1205 1.1205 1.0768 1.0768 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.45465687 -Hartree energ DENC = -2799.72317121 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31912755 PAW double counting = 5718.06317726 -5656.60480460 entropy T*S EENTRO = 0.01748503 eigenvalues EBANDS = -566.59526926 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43364716 eV energy without entropy = -90.45113219 energy(sigma->0) = -90.43947550 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.2379547E-02 (-0.1706693E-03) number of electron 49.9999993 magnetization augmentation part 2.0413995 magnetization Broyden mixing: rms(total) = 0.74899E-02 rms(broyden)= 0.74880E-02 rms(prec ) = 0.14509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6322 3.2537 2.5773 1.9365 0.9244 1.0850 1.0850 1.0978 1.0978 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.45465687 -Hartree energ DENC = -2800.65174555 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31544360 PAW double counting = 5703.23449195 -5641.77551792 entropy T*S EENTRO = 0.01744864 eigenvalues EBANDS = -565.66595549 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43602670 eV energy without entropy = -90.45347535 energy(sigma->0) = -90.44184292 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3137971E-02 (-0.1446356E-03) number of electron 49.9999993 magnetization augmentation part 2.0399985 magnetization Broyden mixing: rms(total) = 0.67793E-02 rms(broyden)= 0.67761E-02 rms(prec ) = 0.10021E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7043 4.3547 2.4178 2.4178 1.1466 1.1466 1.0649 0.8865 0.9518 0.9518 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.45465687 -Hartree energ DENC = -2802.05731625 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34909518 PAW double counting = 5711.76439322 -5650.30560898 entropy T*S EENTRO = 0.01728078 eigenvalues EBANDS = -564.29681670 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43916468 eV energy without entropy = -90.45644546 energy(sigma->0) = -90.44492494 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1706280E-02 (-0.3173354E-04) number of electron 49.9999993 magnetization augmentation part 2.0390813 magnetization Broyden mixing: rms(total) = 0.54971E-02 rms(broyden)= 0.54962E-02 rms(prec ) = 0.77726E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7349 4.9317 2.5495 2.4641 1.0668 1.0668 1.2487 1.0850 1.0850 0.9257 0.9257 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.45465687 -Hartree energ DENC = -2802.57932694 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36426268 PAW double counting = 5715.87746608 -5654.42110735 entropy T*S EENTRO = 0.01717412 eigenvalues EBANDS = -563.78914760 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44087096 eV energy without entropy = -90.45804507 energy(sigma->0) = -90.44659566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.1380119E-02 (-0.1044607E-03) number of electron 49.9999993 magnetization augmentation part 2.0413272 magnetization Broyden mixing: rms(total) = 0.36772E-02 rms(broyden)= 0.36713E-02 rms(prec ) = 0.51565E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8509 5.9901 2.9001 2.5669 1.8126 1.0197 1.0197 1.1167 1.1167 0.9756 0.9756 0.8662 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.45465687 -Hartree energ DENC = -2802.48223043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34849697 PAW double counting = 5709.55664576 -5648.09574714 entropy T*S EENTRO = 0.01714842 eigenvalues EBANDS = -563.87637273 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44225108 eV energy without entropy = -90.45939950 energy(sigma->0) = -90.44796722 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.7982848E-03 (-0.1358937E-04) number of electron 49.9999993 magnetization augmentation part 2.0413240 magnetization Broyden mixing: rms(total) = 0.32776E-02 rms(broyden)= 0.32774E-02 rms(prec ) = 0.40923E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8792 6.5030 3.0930 2.3432 2.3432 1.0357 1.0357 1.1389 1.1389 1.0098 1.0098 1.0150 0.8839 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.45465687 -Hartree energ DENC = -2802.52736706 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34632933 PAW double counting = 5710.36851069 -5648.90819917 entropy T*S EENTRO = 0.01716705 eigenvalues EBANDS = -563.82929826 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44304936 eV energy without entropy = -90.46021641 energy(sigma->0) = -90.44877171 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3287140E-03 (-0.1017206E-04) number of electron 49.9999993 magnetization augmentation part 2.0411746 magnetization Broyden mixing: rms(total) = 0.15219E-02 rms(broyden)= 0.15209E-02 rms(prec ) = 0.19502E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9420 6.9694 3.5760 2.4909 2.3660 1.7155 1.0607 1.0607 1.1316 1.1316 0.9914 0.9914 0.8807 0.8807 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.45465687 -Hartree energ DENC = -2802.48042884 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34234206 PAW double counting = 5711.25432567 -5649.79336556 entropy T*S EENTRO = 0.01715215 eigenvalues EBANDS = -563.87321162 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44337807 eV energy without entropy = -90.46053023 energy(sigma->0) = -90.44909546 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1547691E-03 (-0.6954960E-05) number of electron 49.9999993 magnetization augmentation part 2.0404755 magnetization Broyden mixing: rms(total) = 0.91294E-03 rms(broyden)= 0.91150E-03 rms(prec ) = 0.11370E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9285 7.2177 4.0082 2.6504 2.1782 1.8374 1.0473 1.0473 1.1138 1.1138 1.0857 1.0857 0.9807 0.8430 0.7898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.45465687 -Hartree energ DENC = -2802.54391090 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34699560 PAW double counting = 5714.67305285 -5653.21323064 entropy T*S EENTRO = 0.01714305 eigenvalues EBANDS = -563.81339086 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44353284 eV energy without entropy = -90.46067589 energy(sigma->0) = -90.44924719 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3191918E-04 (-0.4697413E-06) number of electron 49.9999993 magnetization augmentation part 2.0404678 magnetization Broyden mixing: rms(total) = 0.93529E-03 rms(broyden)= 0.93521E-03 rms(prec ) = 0.11371E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9554 7.5378 4.1191 2.5444 2.3062 2.3062 1.0798 1.0798 1.1299 1.1299 1.1704 1.1704 1.1497 0.9244 0.8411 0.8411 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.45465687 -Hartree energ DENC = -2802.53904473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34682574 PAW double counting = 5714.32031005 -5652.86055136 entropy T*S EENTRO = 0.01715383 eigenvalues EBANDS = -563.81806636 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44356476 eV energy without entropy = -90.46071860 energy(sigma->0) = -90.44928271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 401 total energy-change (2. order) :-0.3954995E-04 (-0.7984616E-06) number of electron 49.9999993 magnetization augmentation part 2.0405089 magnetization Broyden mixing: rms(total) = 0.57614E-03 rms(broyden)= 0.57603E-03 rms(prec ) = 0.73218E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9244 7.5778 4.3013 2.7698 2.7698 2.1132 1.0732 1.0732 1.4216 1.0554 1.0554 1.1106 1.1106 0.9207 0.8382 0.8382 0.7609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.45465687 -Hartree energ DENC = -2802.52677964 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34646298 PAW double counting = 5712.94989805 -5651.49014037 entropy T*S EENTRO = 0.01716127 eigenvalues EBANDS = -563.83001468 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44360431 eV energy without entropy = -90.46076558 energy(sigma->0) = -90.44932474 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.6561488E-05 (-0.5841593E-06) number of electron 49.9999993 magnetization augmentation part 2.0405089 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 833.45465687 -Hartree energ DENC = -2802.51468076 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.34575379 PAW double counting = 5712.58496920 -5651.12499522 entropy T*S EENTRO = 0.01715214 eigenvalues EBANDS = -563.84161809 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44361087 eV energy without entropy = -90.46076302 energy(sigma->0) = -90.44932825 -------------------------------------------------------------------------------------------------------- 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 -79.6984 2 -79.7324 3 -79.6498 4 -79.6104 5 -93.1179 6 -93.1313 7 -92.9642 8 -92.9038 9 -39.6488 10 -39.6392 11 -39.6688 12 -39.6464 13 -39.6176 14 -39.5666 15 -39.8169 16 -39.8286 17 -39.9536 18 -43.8684 E-fermi : -5.8164 XC(G=0): -2.6599 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1931 2.00000 2 -24.0096 2.00000 3 -23.6739 2.00000 4 -23.3447 2.00000 5 -14.1179 2.00000 6 -13.3896 2.00000 7 -12.6462 2.00000 8 -11.6077 2.00000 9 -10.6066 2.00000 10 -9.7148 2.00000 11 -9.4644 2.00000 12 -9.2501 2.00000 13 -9.0474 2.00000 14 -8.6091 2.00000 15 -8.4574 2.00000 16 -8.2193 2.00000 17 -7.9322 2.00000 18 -7.7607 2.00000 19 -7.1483 2.00000 20 -6.8788 2.00000 21 -6.7486 2.00000 22 -6.5635 2.00000 23 -6.3346 2.00153 24 -6.2134 2.01680 25 -5.9769 1.98132 26 -0.0254 0.00000 27 0.0330 0.00000 28 0.5304 0.00000 29 0.6615 0.00000 30 0.7124 0.00000 31 1.0794 0.00000 32 1.3717 0.00000 33 1.4959 0.00000 34 1.6358 0.00000 35 1.6373 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.1937 2.00000 2 -24.0101 2.00000 3 -23.6743 2.00000 4 -23.3451 2.00000 5 -14.1182 2.00000 6 -13.3899 2.00000 7 -12.6468 2.00000 8 -11.6081 2.00000 9 -10.6061 2.00000 10 -9.7146 2.00000 11 -9.4670 2.00000 12 -9.2504 2.00000 13 -9.0471 2.00000 14 -8.6095 2.00000 15 -8.4574 2.00000 16 -8.2189 2.00000 17 -7.9333 2.00000 18 -7.7615 2.00000 19 -7.1506 2.00000 20 -6.8805 2.00000 21 -6.7491 2.00000 22 -6.5646 2.00000 23 -6.3373 2.00144 24 -6.2074 2.01846 25 -5.9827 1.99521 26 0.0121 0.00000 27 0.1172 0.00000 28 0.5788 0.00000 29 0.6704 0.00000 30 0.7703 0.00000 31 0.9271 0.00000 32 1.2281 0.00000 33 1.4297 0.00000 34 1.6291 0.00000 35 1.6884 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 ----------------------------------------------------------------------------------------------- -.267E+02 0.163E+03 0.556E+02 0.272E+02 -.177E+03 -.634E+02 -.428E+00 0.144E+02 0.774E+01 -.183E-03 -.663E-03 0.195E-03 -.524E+02 -.344E+02 0.143E+03 0.477E+02 0.290E+02 -.160E+03 0.469E+01 0.540E+01 0.173E+02 0.541E-03 0.143E-03 -.917E-03 0.133E+02 0.596E+02 -.136E+03 -.105E+01 -.625E+02 0.147E+03 -.123E+02 0.288E+01 -.114E+02 0.395E-04 -.289E-03 0.459E-03 0.102E+03 -.163E+03 0.280E+02 -.135E+03 0.171E+03 -.437E+02 0.336E+02 -.859E+01 0.157E+02 -.139E-02 0.966E-03 0.714E-04 0.106E+03 0.135E+03 0.110E+01 -.109E+03 -.137E+03 -.138E+01 0.288E+01 0.234E+01 0.280E+00 -.457E-03 -.324E-03 0.473E-03 -.156E+03 0.661E+02 0.155E+02 0.159E+03 -.670E+02 -.148E+02 -.372E+01 0.100E+01 -.692E+00 0.342E-03 0.408E-03 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--------------------------------------------------- free energy TOTEN = -90.4436108739 eV energy without entropy= -90.4607630150 energy(sigma->0) = -90.44932825 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.234 2.979 0.005 4.218 2 1.234 2.974 0.005 4.213 3 1.235 2.974 0.005 4.214 4 1.246 2.943 0.010 4.199 5 0.670 0.956 0.308 1.934 6 0.670 0.957 0.308 1.935 7 0.675 0.960 0.299 1.934 8 0.687 0.977 0.204 1.868 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.152 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 0.151 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.159 -------------------------------------------------- tot 9.17 15.73 1.14 26.04 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. 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): 159.052 User time (sec): 158.164 System time (sec): 0.888 Elapsed time (sec): 159.213 Maximum memory used (kb): 897080. Average memory used (kb): N/A Minor page faults: 171849 Major page faults: 0 Voluntary context switches: 2069