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 06:31:45 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 0.464 0.257 0.478- 6 1.64 5 1.64 2 0.556 0.477 0.351- 6 1.64 8 1.65 3 0.323 0.374 0.677- 5 1.64 7 1.64 4 0.269 0.638 0.626- 18 0.97 7 1.65 5 0.327 0.251 0.569- 9 1.49 10 1.49 1 1.64 3 1.64 6 0.597 0.337 0.426- 11 1.48 12 1.49 1 1.64 2 1.64 7 0.255 0.513 0.733- 13 1.49 14 1.49 3 1.64 4 1.65 8 0.539 0.641 0.361- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.329 0.123 0.644- 5 1.49 10 0.210 0.259 0.477- 5 1.49 11 0.666 0.251 0.328- 6 1.48 12 0.684 0.369 0.543- 6 1.49 13 0.108 0.494 0.750- 7 1.49 14 0.324 0.543 0.861- 7 1.49 15 0.403 0.679 0.313- 8 1.49 16 0.643 0.707 0.277- 8 1.49 17 0.555 0.685 0.503- 8 1.50 18 0.357 0.676 0.611- 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) 0.463642370 0.256722130 0.478005790 0.555968280 0.477058710 0.350984810 0.323393040 0.374141920 0.676961570 0.269429700 0.637982050 0.626259500 0.327286200 0.250709640 0.568736250 0.596751720 0.337078580 0.426481580 0.254810230 0.512705330 0.733101360 0.539286820 0.640512850 0.360734440 0.328999620 0.122798250 0.644262650 0.210150400 0.259354780 0.477206580 0.665504600 0.250523570 0.327702930 0.683693130 0.368657590 0.543261410 0.108434890 0.494104700 0.750395420 0.323987910 0.542644800 0.861423280 0.403479060 0.678667900 0.313414550 0.643155170 0.707259850 0.277359810 0.554686280 0.685239330 0.503342280 0.357426510 0.676355840 0.611423680 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) 0.46364237 0.25672213 0.47800579 0.55596828 0.47705871 0.35098481 0.32339304 0.37414192 0.67696157 0.26942970 0.63798205 0.62625950 0.32728620 0.25070964 0.56873625 0.59675172 0.33707858 0.42648158 0.25481023 0.51270533 0.73310136 0.53928682 0.64051285 0.36073444 0.32899962 0.12279825 0.64426265 0.21015040 0.25935478 0.47720658 0.66550460 0.25052357 0.32770293 0.68369313 0.36865759 0.54326141 0.10843489 0.49410470 0.75039542 0.32398791 0.54264480 0.86142328 0.40347906 0.67866790 0.31341455 0.64315517 0.70725985 0.27735981 0.55468628 0.68523933 0.50334228 0.35742651 0.67635584 0.61142368 position of ions in cartesian coordinates (Angst): 4.63642370 2.56722130 4.78005790 5.55968280 4.77058710 3.50984810 3.23393040 3.74141920 6.76961570 2.69429700 6.37982050 6.26259500 3.27286200 2.50709640 5.68736250 5.96751720 3.37078580 4.26481580 2.54810230 5.12705330 7.33101360 5.39286820 6.40512850 3.60734440 3.28999620 1.22798250 6.44262650 2.10150400 2.59354780 4.77206580 6.65504600 2.50523570 3.27702930 6.83693130 3.68657590 5.43261410 1.08434890 4.94104700 7.50395420 3.23987910 5.42644800 8.61423280 4.03479060 6.78667900 3.13414550 6.43155170 7.07259850 2.77359810 5.54686280 6.85239330 5.03342280 3.57426510 6.76355840 6.11423680 -------------------------------------------------------------------------------------------------------- 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 1336 Maximum index for augmentation-charges 4064 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3657069E+03 (-0.1429982E+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 = 837.69087083 -Hartree energ DENC = -2632.05437687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85666212 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00118699 eigenvalues EBANDS = -272.51227304 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.70688803 eV energy without entropy = 365.70570103 energy(sigma->0) = 365.70649236 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3624588E+03 (-0.3494266E+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 = 837.69087083 -Hartree energ DENC = -2632.05437687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85666212 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00193189 eigenvalues EBANDS = -634.97183817 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.24806779 eV energy without entropy = 3.24613590 energy(sigma->0) = 3.24742383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.9867884E+02 (-0.9833402E+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 = 837.69087083 -Hartree energ DENC = -2632.05437687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85666212 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02116750 eigenvalues EBANDS = -733.66991574 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.43077416 eV energy without entropy = -95.45194167 energy(sigma->0) = -95.43783000 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4800120E+01 (-0.4788411E+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 = 837.69087083 -Hartree energ DENC = -2632.05437687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85666212 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03123435 eigenvalues EBANDS = -738.48010252 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.23089410 eV energy without entropy = -100.26212845 energy(sigma->0) = -100.24130555 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9574651E-01 (-0.9569633E-01) number of electron 49.9999905 magnetization augmentation part 2.6719252 magnetization Broyden mixing: rms(total) = 0.22225E+01 rms(broyden)= 0.22215E+01 rms(prec ) = 0.27323E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.69087083 -Hartree energ DENC = -2632.05437687 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85666212 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03080391 eigenvalues EBANDS = -738.57541859 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.32664061 eV energy without entropy = -100.35744452 energy(sigma->0) = -100.33690858 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) : 0.8632182E+01 (-0.3091303E+01) number of electron 49.9999919 magnetization augmentation part 2.1091385 magnetization Broyden mixing: rms(total) = 0.11678E+01 rms(broyden)= 0.11674E+01 rms(prec ) = 0.13000E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1692 1.1692 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.69087083 -Hartree energ DENC = -2734.98974326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62920608 PAW double counting = 3106.60051141 -3045.01442779 entropy T*S EENTRO = 0.02451283 eigenvalues EBANDS = -632.27054017 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.69445887 eV energy without entropy = -91.71897170 energy(sigma->0) = -91.70262981 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8068059E+00 (-0.1831709E+00) number of electron 49.9999920 magnetization augmentation part 2.0221374 magnetization Broyden mixing: rms(total) = 0.48399E+00 rms(broyden)= 0.48392E+00 rms(prec ) = 0.58903E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2644 1.1417 1.3872 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.69087083 -Hartree energ DENC = -2761.14841222 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.72371501 PAW double counting = 4733.67386906 -4672.19881904 entropy T*S EENTRO = 0.02249109 eigenvalues EBANDS = -607.28651893 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88765301 eV energy without entropy = -90.91014410 energy(sigma->0) = -90.89515004 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3759715E+00 (-0.5529713E-01) number of electron 49.9999920 magnetization augmentation part 2.0452546 magnetization Broyden mixing: rms(total) = 0.16713E+00 rms(broyden)= 0.16712E+00 rms(prec ) = 0.22633E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4689 2.2028 1.1019 1.1019 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.69087083 -Hartree energ DENC = -2775.98822738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.96208110 PAW double counting = 5451.62727599 -5390.15366513 entropy T*S EENTRO = 0.02025023 eigenvalues EBANDS = -593.30541836 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.51168152 eV energy without entropy = -90.53193175 energy(sigma->0) = -90.51843159 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8252223E-01 (-0.1328882E-01) number of electron 49.9999920 magnetization augmentation part 2.0486052 magnetization Broyden mixing: rms(total) = 0.42285E-01 rms(broyden)= 0.42262E-01 rms(prec ) = 0.83344E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5342 2.3908 1.1094 1.1094 1.5274 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.69087083 -Hartree energ DENC = -2791.77100563 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.98697294 PAW double counting = 5758.66473034 -5697.24678380 entropy T*S EENTRO = 0.01926806 eigenvalues EBANDS = -578.40836322 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42915929 eV energy without entropy = -90.44842734 energy(sigma->0) = -90.43558197 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4527622E-02 (-0.4718520E-02) number of electron 49.9999921 magnetization augmentation part 2.0374981 magnetization Broyden mixing: rms(total) = 0.32255E-01 rms(broyden)= 0.32241E-01 rms(prec ) = 0.53775E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5503 2.2843 2.2843 0.9244 1.1291 1.1291 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.69087083 -Hartree energ DENC = -2800.48920532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36053083 PAW double counting = 5796.51802953 -5735.11524407 entropy T*S EENTRO = 0.01863023 eigenvalues EBANDS = -570.04339489 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42463167 eV energy without entropy = -90.44326189 energy(sigma->0) = -90.43084174 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4094441E-02 (-0.7780324E-03) number of electron 49.9999920 magnetization augmentation part 2.0409742 magnetization Broyden mixing: rms(total) = 0.12074E-01 rms(broyden)= 0.12072E-01 rms(prec ) = 0.30549E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5513 2.6644 1.9604 1.0066 1.2307 1.2227 1.2227 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.69087083 -Hartree energ DENC = -2801.09762304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28872087 PAW double counting = 5738.72078433 -5677.28256732 entropy T*S EENTRO = 0.01831077 eigenvalues EBANDS = -569.40237375 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42872611 eV energy without entropy = -90.44703688 energy(sigma->0) = -90.43482970 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3415866E-02 (-0.6611087E-03) number of electron 49.9999920 magnetization augmentation part 2.0448369 magnetization Broyden mixing: rms(total) = 0.13340E-01 rms(broyden)= 0.13331E-01 rms(prec ) = 0.23175E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5087 2.6051 2.6051 0.9536 1.1251 1.1251 1.0733 1.0733 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.69087083 -Hartree energ DENC = -2803.57593317 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36756057 PAW double counting = 5741.53210933 -5680.08357678 entropy T*S EENTRO = 0.01790478 eigenvalues EBANDS = -567.01622873 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43214197 eV energy without entropy = -90.45004675 energy(sigma->0) = -90.43811023 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 853 total energy-change (2. order) :-0.2427512E-02 (-0.1678333E-03) number of electron 49.9999920 magnetization augmentation part 2.0427490 magnetization Broyden mixing: rms(total) = 0.75172E-02 rms(broyden)= 0.75153E-02 rms(prec ) = 0.14536E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6317 3.2471 2.5780 1.9248 0.9254 1.0864 1.0864 1.1026 1.1026 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.69087083 -Hartree energ DENC = -2804.53171023 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.36493847 PAW double counting = 5726.73827488 -5665.28884204 entropy T*S EENTRO = 0.01784268 eigenvalues EBANDS = -566.06109526 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43456948 eV energy without entropy = -90.45241216 energy(sigma->0) = -90.44051704 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 642 total energy-change (2. order) :-0.3181219E-02 (-0.1467409E-03) number of electron 49.9999920 magnetization augmentation part 2.0413794 magnetization Broyden mixing: rms(total) = 0.69634E-02 rms(broyden)= 0.69603E-02 rms(prec ) = 0.10185E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7020 4.3337 2.4205 2.4205 1.1513 1.1513 1.0550 0.8808 0.9527 0.9527 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.69087083 -Hartree energ DENC = -2805.95068778 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39916617 PAW double counting = 5735.23760254 -5673.78814425 entropy T*S EENTRO = 0.01765158 eigenvalues EBANDS = -564.67936099 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43775070 eV energy without entropy = -90.45540229 energy(sigma->0) = -90.44363456 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1626847E-02 (-0.2984146E-04) number of electron 49.9999920 magnetization augmentation part 2.0405476 magnetization Broyden mixing: rms(total) = 0.55358E-02 rms(broyden)= 0.55350E-02 rms(prec ) = 0.78290E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7267 4.8822 2.5131 2.4914 1.0688 1.0688 1.1829 1.1018 1.1018 0.9281 0.9281 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.69087083 -Hartree energ DENC = -2806.45771942 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41368482 PAW double counting = 5738.75064433 -5677.30335275 entropy T*S EENTRO = 0.01754281 eigenvalues EBANDS = -564.18619936 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43937755 eV energy without entropy = -90.45692037 energy(sigma->0) = -90.44522516 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1391244E-02 (-0.1107963E-03) number of electron 49.9999920 magnetization augmentation part 2.0428276 magnetization Broyden mixing: rms(total) = 0.38708E-02 rms(broyden)= 0.38646E-02 rms(prec ) = 0.53981E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8429 5.9373 2.8590 2.5796 1.7932 1.0262 1.0262 1.1168 1.1168 0.9755 0.9755 0.8657 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.69087083 -Hartree energ DENC = -2806.35396432 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39754070 PAW double counting = 5732.28567695 -5670.83391433 entropy T*S EENTRO = 0.01752968 eigenvalues EBANDS = -564.27965950 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44076879 eV energy without entropy = -90.45829847 energy(sigma->0) = -90.44661202 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.8070730E-03 (-0.1427924E-04) number of electron 49.9999920 magnetization augmentation part 2.0427572 magnetization Broyden mixing: rms(total) = 0.33245E-02 rms(broyden)= 0.33243E-02 rms(prec ) = 0.41451E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8719 6.4580 3.0650 2.3375 2.3375 1.0353 1.0353 1.1363 1.1363 1.0205 1.0205 1.0015 0.8793 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.69087083 -Hartree energ DENC = -2806.41052681 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39594266 PAW double counting = 5733.29277055 -5671.84190506 entropy T*S EENTRO = 0.01754664 eigenvalues EBANDS = -564.22142587 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44157587 eV energy without entropy = -90.45912251 energy(sigma->0) = -90.44742475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.3298250E-03 (-0.9277454E-05) number of electron 49.9999920 magnetization augmentation part 2.0426554 magnetization Broyden mixing: rms(total) = 0.17099E-02 rms(broyden)= 0.17092E-02 rms(prec ) = 0.21815E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9467 7.0009 3.5596 2.4952 2.3219 1.7506 1.0651 1.0651 1.1368 1.1368 1.0045 1.0045 0.8829 0.8829 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.69087083 -Hartree energ DENC = -2806.35930754 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39146366 PAW double counting = 5733.92348533 -5672.47187551 entropy T*S EENTRO = 0.01752284 eigenvalues EBANDS = -564.26921650 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44190569 eV energy without entropy = -90.45942853 energy(sigma->0) = -90.44774664 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 645 total energy-change (2. order) :-0.1689860E-03 (-0.8712248E-05) number of electron 49.9999920 magnetization augmentation part 2.0418796 magnetization Broyden mixing: rms(total) = 0.98191E-03 rms(broyden)= 0.98014E-03 rms(prec ) = 0.12274E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9284 7.2333 4.0354 2.6405 2.1327 1.8223 1.0531 1.0531 1.1135 1.1135 1.0992 1.0992 0.9794 0.8414 0.7811 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.69087083 -Hartree energ DENC = -2806.43109399 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39668587 PAW double counting = 5737.89188134 -5676.44150388 entropy T*S EENTRO = 0.01750995 eigenvalues EBANDS = -564.20157600 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44207468 eV energy without entropy = -90.45958463 energy(sigma->0) = -90.44791133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.2833246E-04 (-0.7340295E-06) number of electron 49.9999920 magnetization augmentation part 2.0418990 magnetization Broyden mixing: rms(total) = 0.96068E-03 rms(broyden)= 0.96059E-03 rms(prec ) = 0.11653E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9237 7.4123 4.0573 2.6024 2.1686 2.1686 1.0909 1.0909 1.1508 1.1508 1.2031 1.2031 0.9961 0.8972 0.8318 0.8318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.69087083 -Hartree energ DENC = -2806.42038409 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39611154 PAW double counting = 5737.35985689 -5675.90943132 entropy T*S EENTRO = 0.01752173 eigenvalues EBANDS = -564.21179979 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44210301 eV energy without entropy = -90.45962474 energy(sigma->0) = -90.44794359 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 401 total energy-change (2. order) :-0.3960357E-04 (-0.7754322E-06) number of electron 49.9999920 magnetization augmentation part 2.0419580 magnetization Broyden mixing: rms(total) = 0.65111E-03 rms(broyden)= 0.65101E-03 rms(prec ) = 0.82415E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9131 7.5269 4.2717 2.6704 2.6704 2.1018 1.0868 1.0868 1.3330 1.0551 1.0551 1.1297 1.1297 0.9045 0.8953 0.8953 0.7966 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.69087083 -Hartree energ DENC = -2806.41048633 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39587461 PAW double counting = 5736.06917978 -5674.61875857 entropy T*S EENTRO = 0.01753279 eigenvalues EBANDS = -564.22150693 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44214261 eV energy without entropy = -90.45967540 energy(sigma->0) = -90.44798688 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.9150512E-05 (-0.5348828E-06) number of electron 49.9999920 magnetization augmentation part 2.0419580 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 837.69087083 -Hartree energ DENC = -2806.39780832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.39515078 PAW double counting = 5735.60652537 -5674.15590305 entropy T*S EENTRO = 0.01752335 eigenvalues EBANDS = -564.23366192 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.44215176 eV energy without entropy = -90.45967511 energy(sigma->0) = -90.44799288 -------------------------------------------------------------------------------------------------------- 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 -79.7136 2 -79.7426 3 -79.6628 4 -79.5973 5 -93.1184 6 -93.1277 7 -92.9515 8 -92.9065 9 -39.6557 10 -39.6496 11 -39.6720 12 -39.6517 13 -39.6123 14 -39.5543 15 -39.8011 16 -39.8514 17 -39.9610 18 -43.8842 E-fermi : -5.8198 XC(G=0): -2.6573 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2072 2.00000 2 -24.0192 2.00000 3 -23.6856 2.00000 4 -23.3619 2.00000 5 -14.1311 2.00000 6 -13.4042 2.00000 7 -12.6535 2.00000 8 -11.6169 2.00000 9 -10.6145 2.00000 10 -9.7264 2.00000 11 -9.4762 2.00000 12 -9.2571 2.00000 13 -9.0535 2.00000 14 -8.6122 2.00000 15 -8.4631 2.00000 16 -8.2213 2.00000 17 -7.9476 2.00000 18 -7.7721 2.00000 19 -7.1462 2.00000 20 -6.8902 2.00000 21 -6.7518 2.00000 22 -6.5699 2.00000 23 -6.3308 2.00181 24 -6.2125 2.01796 25 -5.9797 1.97974 26 -0.0226 0.00000 27 0.0368 0.00000 28 0.5322 0.00000 29 0.6621 0.00000 30 0.7156 0.00000 31 1.0850 0.00000 32 1.3711 0.00000 33 1.4994 0.00000 34 1.6408 0.00000 35 1.6418 0.00000 k-point 2 : 0.5000 0.0000 0.0000 band No. band energies occupation 1 -24.2077 2.00000 2 -24.0198 2.00000 3 -23.6861 2.00000 4 -23.3624 2.00000 5 -14.1314 2.00000 6 -13.4044 2.00000 7 -12.6541 2.00000 8 -11.6173 2.00000 9 -10.6141 2.00000 10 -9.7261 2.00000 11 -9.4788 2.00000 12 -9.2575 2.00000 13 -9.0533 2.00000 14 -8.6125 2.00000 15 -8.4632 2.00000 16 -8.2209 2.00000 17 -7.9486 2.00000 18 -7.7728 2.00000 19 -7.1484 2.00000 20 -6.8920 2.00000 21 -6.7524 2.00000 22 -6.5710 2.00000 23 -6.3332 2.00171 24 -6.2067 2.01963 25 -5.9853 1.99357 26 0.0094 0.00000 27 0.1289 0.00000 28 0.5804 0.00000 29 0.6715 0.00000 30 0.7707 0.00000 31 0.9283 0.00000 32 1.2359 0.00000 33 1.4320 0.00000 34 1.6256 0.00000 35 1.6940 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 ----------------------------------------------------------------------------------------------- -.271E+02 0.165E+03 0.560E+02 0.278E+02 -.180E+03 -.638E+02 -.589E+00 0.148E+02 0.782E+01 -.140E-03 -.459E-03 0.180E-03 -.531E+02 -.353E+02 0.142E+03 0.485E+02 0.300E+02 -.159E+03 0.464E+01 0.530E+01 0.171E+02 0.418E-03 -.265E-04 -.978E-03 0.131E+02 0.583E+02 -.134E+03 -.550E+00 -.610E+02 0.145E+03 -.125E+02 0.259E+01 -.108E+02 0.497E-04 -.201E-03 0.445E-03 0.103E+03 -.163E+03 0.260E+02 -.137E+03 0.172E+03 -.409E+02 0.338E+02 -.884E+01 0.149E+02 -.100E-02 0.764E-03 0.236E-03 0.107E+03 0.135E+03 0.597E+00 -.110E+03 -.137E+03 -.897E+00 0.282E+01 0.243E+01 0.340E+00 -.414E-03 -.289E-03 0.447E-03 -.156E+03 0.659E+02 0.156E+02 0.160E+03 -.669E+02 -.149E+02 -.372E+01 0.103E+01 -.702E+00 0.115E-03 0.937E-03 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--------------------------------------------------- free energy TOTEN = -90.4421517647 eV energy without entropy= -90.4596751132 energy(sigma->0) = -90.44799288 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 2.980 0.005 4.219 2 1.234 2.975 0.005 4.213 3 1.235 2.976 0.005 4.216 4 1.245 2.945 0.010 4.201 5 0.671 0.958 0.309 1.937 6 0.671 0.959 0.310 1.939 7 0.675 0.962 0.301 1.937 8 0.687 0.978 0.205 1.869 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.153 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 0.151 16 0.151 0.001 0.000 0.151 17 0.151 0.001 0.000 0.151 18 0.153 0.006 0.000 0.160 -------------------------------------------------- tot 9.17 15.74 1.15 26.06 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): 159.395 User time (sec): 158.527 System time (sec): 0.868 Elapsed time (sec): 159.562 Maximum memory used (kb): 885200. Average memory used (kb): N/A Minor page faults: 176317 Major page faults: 0 Voluntary context switches: 2408