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 04:19:33 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 0.465 0.253 0.477- 5 1.64 6 1.64 2 0.556 0.476 0.354- 6 1.64 8 1.65 3 0.325 0.377 0.671- 5 1.63 7 1.65 4 0.267 0.642 0.629- 18 0.97 7 1.65 5 0.327 0.251 0.566- 9 1.49 10 1.49 3 1.63 1 1.64 6 0.598 0.336 0.427- 11 1.48 12 1.49 2 1.64 1 1.64 7 0.257 0.514 0.732- 13 1.48 14 1.49 3 1.65 4 1.65 8 0.537 0.640 0.363- 15 1.49 16 1.49 17 1.50 2 1.65 9 0.326 0.125 0.644- 5 1.49 10 0.211 0.260 0.474- 5 1.49 11 0.667 0.251 0.327- 6 1.48 12 0.684 0.366 0.545- 6 1.49 13 0.111 0.494 0.751- 7 1.48 14 0.328 0.540 0.860- 7 1.49 15 0.399 0.676 0.321- 8 1.49 16 0.638 0.707 0.276- 8 1.49 17 0.558 0.686 0.505- 8 1.50 18 0.355 0.678 0.609- 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) 0.464818960 0.253447220 0.476795050 0.556496940 0.476450970 0.353593230 0.325297040 0.376895100 0.670818610 0.267363360 0.641814570 0.628623020 0.327460170 0.251292710 0.566182360 0.597965360 0.335787730 0.427186620 0.256590450 0.513813430 0.732466570 0.537428040 0.639701900 0.363233300 0.326041130 0.124502990 0.644046870 0.210772210 0.259772990 0.473722510 0.667156190 0.251053380 0.327202700 0.684171580 0.366495820 0.544875970 0.110811090 0.493705390 0.750633950 0.327702930 0.540436220 0.860485860 0.399254800 0.675900600 0.321456100 0.637531690 0.707234650 0.276058460 0.557959730 0.685777610 0.504659790 0.355264290 0.678434600 0.609016950 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) 0.46481896 0.25344722 0.47679505 0.55649694 0.47645097 0.35359323 0.32529704 0.37689510 0.67081861 0.26736336 0.64181457 0.62862302 0.32746017 0.25129271 0.56618236 0.59796536 0.33578773 0.42718662 0.25659045 0.51381343 0.73246657 0.53742804 0.63970190 0.36323330 0.32604113 0.12450299 0.64404687 0.21077221 0.25977299 0.47372251 0.66715619 0.25105338 0.32720270 0.68417158 0.36649582 0.54487597 0.11081109 0.49370539 0.75063395 0.32770293 0.54043622 0.86048586 0.39925480 0.67590060 0.32145610 0.63753169 0.70723465 0.27605846 0.55795973 0.68577761 0.50465979 0.35526429 0.67843460 0.60901695 position of ions in cartesian coordinates (Angst): 4.64818960 2.53447220 4.76795050 5.56496940 4.76450970 3.53593230 3.25297040 3.76895100 6.70818610 2.67363360 6.41814570 6.28623020 3.27460170 2.51292710 5.66182360 5.97965360 3.35787730 4.27186620 2.56590450 5.13813430 7.32466570 5.37428040 6.39701900 3.63233300 3.26041130 1.24502990 6.44046870 2.10772210 2.59772990 4.73722510 6.67156190 2.51053380 3.27202700 6.84171580 3.66495820 5.44875970 1.10811090 4.93705390 7.50633950 3.27702930 5.40436220 8.60485860 3.99254800 6.75900600 3.21456100 6.37531690 7.07234650 2.76058460 5.57959730 6.85777610 5.04659790 3.55264290 6.78434600 6.09016950 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218264. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1514. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1338 Maximum index for augmentation-charges 4065 (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) : 0.3657369E+03 (-0.1429865E+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 = 840.90765231 -Hartree energ DENC = -2635.39991532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85389996 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00108286 eigenvalues EBANDS = -272.35065902 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.73687878 eV energy without entropy = 365.73579592 energy(sigma->0) = 365.73651783 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 839 total energy-change (2. order) :-0.3625366E+03 (-0.3496466E+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 = 840.90765231 -Hartree energ DENC = -2635.39991532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85389996 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00318351 eigenvalues EBANDS = -634.88931661 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.20032184 eV energy without entropy = 3.19713833 energy(sigma->0) = 3.19926067 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.9878925E+02 (-0.9843998E+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 = 840.90765231 -Hartree energ DENC = -2635.39991532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85389996 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02153223 eigenvalues EBANDS = -733.69691671 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.58892954 eV energy without entropy = -95.61046177 energy(sigma->0) = -95.59610695 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.4633652E+01 (-0.4622626E+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 = 840.90765231 -Hartree energ DENC = -2635.39991532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85389996 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02854532 eigenvalues EBANDS = -738.33758225 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.22258199 eV energy without entropy = -100.25112731 energy(sigma->0) = -100.23209709 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.9339546E-01 (-0.9334363E-01) number of electron 49.9999906 magnetization augmentation part 2.6720739 magnetization Broyden mixing: rms(total) = 0.22226E+01 rms(broyden)= 0.22216E+01 rms(prec ) = 0.27324E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90765231 -Hartree energ DENC = -2635.39991532 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.85389996 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02812391 eigenvalues EBANDS = -738.43055629 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.31597745 eV energy without entropy = -100.34410136 energy(sigma->0) = -100.32535208 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.8630504E+01 (-0.3102527E+01) number of electron 49.9999921 magnetization augmentation part 2.1082925 magnetization Broyden mixing: rms(total) = 0.11665E+01 rms(broyden)= 0.11661E+01 rms(prec ) = 0.12987E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1686 1.1686 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90765231 -Hartree energ DENC = -2738.31805564 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.62578250 PAW double counting = 3106.38193370 -3044.79525519 entropy T*S EENTRO = 0.02312845 eigenvalues EBANDS = -632.14581088 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.68547356 eV energy without entropy = -91.70860201 energy(sigma->0) = -91.69318304 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8040538E+00 (-0.1829130E+00) number of electron 49.9999923 magnetization augmentation part 2.0219463 magnetization Broyden mixing: rms(total) = 0.48403E+00 rms(broyden)= 0.48397E+00 rms(prec ) = 0.58902E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2651 1.1403 1.3898 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90765231 -Hartree energ DENC = -2764.37430300 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.71377472 PAW double counting = 4729.49647086 -4668.01916857 entropy T*S EENTRO = 0.02059273 eigenvalues EBANDS = -607.26158997 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.88141973 eV energy without entropy = -90.90201246 energy(sigma->0) = -90.88828397 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.3755700E+00 (-0.5546517E-01) number of electron 49.9999922 magnetization augmentation part 2.0450157 magnetization Broyden mixing: rms(total) = 0.16674E+00 rms(broyden)= 0.16673E+00 rms(prec ) = 0.22582E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4688 2.2032 1.1016 1.1016 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90765231 -Hartree energ DENC = -2779.25494368 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.95522451 PAW double counting = 5449.09551484 -5387.62009219 entropy T*S EENTRO = 0.01819158 eigenvalues EBANDS = -593.24254833 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.50584977 eV energy without entropy = -90.52404135 energy(sigma->0) = -90.51191363 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8196892E-01 (-0.1329184E-01) number of electron 49.9999922 magnetization augmentation part 2.0482914 magnetization Broyden mixing: rms(total) = 0.42294E-01 rms(broyden)= 0.42272E-01 rms(prec ) = 0.83247E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5331 2.3886 1.1085 1.1085 1.5267 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90765231 -Hartree energ DENC = -2795.02213574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.97832294 PAW double counting = 5755.58224400 -5694.16268173 entropy T*S EENTRO = 0.01713661 eigenvalues EBANDS = -578.35957042 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42388085 eV energy without entropy = -90.44101746 energy(sigma->0) = -90.42959305 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.4654025E-02 (-0.4689828E-02) number of electron 49.9999922 magnetization augmentation part 2.0372088 magnetization Broyden mixing: rms(total) = 0.32087E-01 rms(broyden)= 0.32073E-01 rms(prec ) = 0.53558E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5514 2.2883 2.2883 0.9237 1.1284 1.1284 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90765231 -Hartree energ DENC = -2803.72226902 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35048826 PAW double counting = 5792.92727111 -5731.52279731 entropy T*S EENTRO = 0.01653437 eigenvalues EBANDS = -570.01125773 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.41922683 eV energy without entropy = -90.43576120 energy(sigma->0) = -90.42473828 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.4030571E-02 (-0.7685858E-03) number of electron 49.9999922 magnetization augmentation part 2.0405868 magnetization Broyden mixing: rms(total) = 0.12192E-01 rms(broyden)= 0.12190E-01 rms(prec ) = 0.30546E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5514 2.6617 1.9470 1.0045 1.2429 1.2262 1.2262 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90765231 -Hartree energ DENC = -2804.36919825 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.28128143 PAW double counting = 5735.91518799 -5674.47562519 entropy T*S EENTRO = 0.01623699 eigenvalues EBANDS = -569.33394387 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42325740 eV energy without entropy = -90.43949438 energy(sigma->0) = -90.42866973 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 637 total energy-change (2. order) :-0.3400599E-02 (-0.6545051E-03) number of electron 49.9999922 magnetization augmentation part 2.0444613 magnetization Broyden mixing: rms(total) = 0.13139E-01 rms(broyden)= 0.13130E-01 rms(prec ) = 0.22981E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5084 2.6309 2.5702 0.9490 1.1228 1.1228 1.0815 1.0815 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90765231 -Hartree energ DENC = -2806.82328408 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35904509 PAW double counting = 5738.28279819 -5676.83273620 entropy T*S EENTRO = 0.01586448 eigenvalues EBANDS = -566.97114897 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42665800 eV energy without entropy = -90.44252247 energy(sigma->0) = -90.43194615 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.2417781E-02 (-0.1645847E-03) number of electron 49.9999922 magnetization augmentation part 2.0425216 magnetization Broyden mixing: rms(total) = 0.74655E-02 rms(broyden)= 0.74638E-02 rms(prec ) = 0.14478E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6324 3.2400 2.5648 1.9510 0.9283 1.0869 1.0869 1.1007 1.1007 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90765231 -Hartree energ DENC = -2807.76674389 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.35562209 PAW double counting = 5723.28356577 -5661.83249422 entropy T*S EENTRO = 0.01580304 eigenvalues EBANDS = -566.02763208 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42907578 eV energy without entropy = -90.44487882 energy(sigma->0) = -90.43434346 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 631 total energy-change (2. order) :-0.3162572E-02 (-0.1441368E-03) number of electron 49.9999922 magnetization augmentation part 2.0411358 magnetization Broyden mixing: rms(total) = 0.67181E-02 rms(broyden)= 0.67150E-02 rms(prec ) = 0.99511E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7068 4.3698 2.4199 2.4199 1.1486 1.1486 1.0590 0.8830 0.9563 0.9563 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90765231 -Hartree energ DENC = -2809.18451776 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38949761 PAW double counting = 5731.81461267 -5670.36360655 entropy T*S EENTRO = 0.01563562 eigenvalues EBANDS = -564.64666346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43223835 eV energy without entropy = -90.44787397 energy(sigma->0) = -90.43745022 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 680 total energy-change (2. order) :-0.1627651E-02 (-0.3076285E-04) number of electron 49.9999922 magnetization augmentation part 2.0402718 magnetization Broyden mixing: rms(total) = 0.53709E-02 rms(broyden)= 0.53700E-02 rms(prec ) = 0.76460E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7199 4.8542 2.5028 2.5028 1.0625 1.0625 1.1579 1.1060 1.1060 0.9223 0.9223 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90765231 -Hartree energ DENC = -2809.68416377 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40343191 PAW double counting = 5735.20343336 -5673.75454860 entropy T*S EENTRO = 0.01554680 eigenvalues EBANDS = -564.16036919 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43386600 eV energy without entropy = -90.44941280 energy(sigma->0) = -90.43904827 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.1392267E-02 (-0.1089431E-03) number of electron 49.9999922 magnetization augmentation part 2.0425205 magnetization Broyden mixing: rms(total) = 0.39396E-02 rms(broyden)= 0.39338E-02 rms(prec ) = 0.54697E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8423 5.9287 2.8756 2.5803 1.7846 1.0192 1.0192 1.1111 1.1111 0.9840 0.9840 0.8671 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90765231 -Hartree energ DENC = -2809.58891729 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38798500 PAW double counting = 5729.08011055 -5667.62668273 entropy T*S EENTRO = 0.01553689 eigenvalues EBANDS = -564.24609419 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43525827 eV energy without entropy = -90.45079515 energy(sigma->0) = -90.44043723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.7940010E-03 (-0.1436438E-04) number of electron 49.9999922 magnetization augmentation part 2.0424594 magnetization Broyden mixing: rms(total) = 0.33728E-02 rms(broyden)= 0.33725E-02 rms(prec ) = 0.42125E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8586 6.4164 3.0428 2.3160 2.3160 1.0202 1.0202 1.1321 1.1321 1.0183 1.0183 0.9851 0.8856 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90765231 -Hartree energ DENC = -2809.64422485 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38622094 PAW double counting = 5729.95274728 -5668.50010966 entropy T*S EENTRO = 0.01555328 eigenvalues EBANDS = -564.18904276 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43605227 eV energy without entropy = -90.45160555 energy(sigma->0) = -90.44123669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.3068048E-03 (-0.8307362E-05) number of electron 49.9999922 magnetization augmentation part 2.0423746 magnetization Broyden mixing: rms(total) = 0.18427E-02 rms(broyden)= 0.18421E-02 rms(prec ) = 0.23577E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9387 6.9701 3.5258 2.4644 2.3616 1.7154 1.0590 1.0590 1.1335 1.1335 1.0074 1.0074 0.8830 0.8830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90765231 -Hartree energ DENC = -2809.59211316 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38181340 PAW double counting = 5730.43652458 -5668.98310772 entropy T*S EENTRO = 0.01553733 eigenvalues EBANDS = -564.23781700 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43635907 eV energy without entropy = -90.45189641 energy(sigma->0) = -90.44153818 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 636 total energy-change (2. order) :-0.1846548E-03 (-0.8981489E-05) number of electron 49.9999922 magnetization augmentation part 2.0416101 magnetization Broyden mixing: rms(total) = 0.86842E-03 rms(broyden)= 0.86644E-03 rms(prec ) = 0.10895E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9192 7.1927 3.9949 2.6345 2.1610 1.7805 1.0424 1.0424 1.1061 1.1061 1.1004 1.1004 0.9762 0.8459 0.7847 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90765231 -Hartree energ DENC = -2809.66028365 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38667721 PAW double counting = 5734.40018400 -5672.94797197 entropy T*S EENTRO = 0.01552738 eigenvalues EBANDS = -564.17348020 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43654373 eV energy without entropy = -90.45207110 energy(sigma->0) = -90.44171952 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 512 total energy-change (2. order) :-0.3124757E-04 (-0.9118973E-06) number of electron 49.9999922 magnetization augmentation part 2.0416101 magnetization Broyden mixing: rms(total) = 0.96732E-03 rms(broyden)= 0.96720E-03 rms(prec ) = 0.11696E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9059 7.3776 3.9894 2.6267 2.0766 2.0766 1.0851 1.0851 1.1687 1.1687 1.2011 1.2011 0.9962 0.8722 0.8320 0.8320 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90765231 -Hartree energ DENC = -2809.65366579 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38636120 PAW double counting = 5733.97544732 -5672.52328111 entropy T*S EENTRO = 0.01553748 eigenvalues EBANDS = -564.17977757 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43657497 eV energy without entropy = -90.45211246 energy(sigma->0) = -90.44175414 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 407 total energy-change (2. order) :-0.3780736E-04 (-0.7271541E-06) number of electron 49.9999922 magnetization augmentation part 2.0416464 magnetization Broyden mixing: rms(total) = 0.73500E-03 rms(broyden)= 0.73492E-03 rms(prec ) = 0.92903E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9254 7.5379 4.2954 2.7203 2.7203 2.0829 1.0743 1.0743 1.1190 1.1190 1.2550 1.1662 1.1662 0.9132 0.8875 0.8875 0.7881 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90765231 -Hartree energ DENC = -2809.64931374 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38644037 PAW double counting = 5732.81089815 -5671.35884829 entropy T*S EENTRO = 0.01554697 eigenvalues EBANDS = -564.18413974 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43661278 eV energy without entropy = -90.45215975 energy(sigma->0) = -90.44179511 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1272537E-04 (-0.5148888E-06) number of electron 49.9999922 magnetization augmentation part 2.0417050 magnetization Broyden mixing: rms(total) = 0.30879E-03 rms(broyden)= 0.30863E-03 rms(prec ) = 0.38833E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9291 7.6443 4.6451 2.7683 2.7473 2.0375 1.7088 1.2054 1.2054 1.0791 1.0791 1.1308 1.1308 0.9542 0.9542 0.8863 0.8863 0.7319 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90765231 -Hartree energ DENC = -2809.63385844 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38561169 PAW double counting = 5732.21602368 -5670.76375090 entropy T*S EENTRO = 0.01553891 eigenvalues EBANDS = -564.19899394 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43662551 eV energy without entropy = -90.45216441 energy(sigma->0) = -90.44180514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 496 total energy-change (2. order) :-0.3072074E-05 (-0.7008406E-06) number of electron 49.9999922 magnetization augmentation part 2.0417050 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 840.90765231 -Hartree energ DENC = -2809.62563734 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.38505412 PAW double counting = 5732.08591750 -5670.63345589 entropy T*S EENTRO = 0.01553190 eigenvalues EBANDS = -564.20684237 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.43662858 eV energy without entropy = -90.45216048 energy(sigma->0) = -90.44180588 -------------------------------------------------------------------------------------------------------- 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 -79.6785 2 -79.7553 3 -79.6611 4 -79.6168 5 -93.0816 6 -93.1306 7 -92.9796 8 -92.9199 9 -39.6068 10 -39.5957 11 -39.6786 12 -39.6565 13 -39.6374 14 -39.5988 15 -39.8327 16 -39.8637 17 -39.9660 18 -43.8880 E-fermi : -5.7946 XC(G=0): -2.6577 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.2056 2.00000 2 -24.0200 2.00000 3 -23.6904 2.00000 4 -23.3433 2.00000 5 -14.1159 2.00000 6 -13.4275 2.00000 7 -12.6481 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0.204E+02 0.776E+01 0.234E+02 -.702E-03 0.162E-02 0.231E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64819 2.53447 4.76795 0.123988 0.039768 -0.056492 5.56497 4.76451 3.53593 -0.007523 0.067505 -0.020738 3.25297 3.76895 6.70819 -0.036161 0.215751 0.167499 2.67363 6.41815 6.28623 0.047217 -0.009418 -0.003893 3.27460 2.51293 5.66182 -0.094958 -0.130202 -0.065124 5.97965 3.35788 4.27187 -0.063659 -0.051309 0.042046 2.56590 5.13813 7.32467 0.053789 -0.117313 -0.087085 5.37428 6.39702 3.63233 0.003164 -0.039465 0.005404 3.26041 1.24503 6.44047 0.008290 0.013248 -0.009172 2.10772 2.59773 4.73723 0.010193 0.002051 0.009619 6.67156 2.51053 3.27203 0.017014 -0.023395 -0.015182 6.84172 3.66496 5.44876 -0.003008 -0.001668 0.010483 1.10811 4.93705 7.50634 -0.043588 -0.010870 0.019413 3.27703 5.40436 8.60486 0.008008 0.014756 0.001664 3.99255 6.75901 3.21456 -0.011288 0.004640 -0.033585 6.37532 7.07235 2.76058 0.002815 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2.944 0.011 4.200 5 0.671 0.960 0.312 1.942 6 0.671 0.957 0.308 1.936 7 0.675 0.960 0.299 1.933 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 0.153 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 0.159 -------------------------------------------------- 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): 146.960 User time (sec): 145.740 System time (sec): 1.220 Elapsed time (sec): 147.079 Maximum memory used (kb): 892048. Average memory used (kb): N/A Minor page faults: 152899 Major page faults: 0 Voluntary context switches: 2080