vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.30 07:19:33 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 0.261 0.490- 6 1.63 5 1.64 2 0.552 0.505 0.425- 6 1.63 8 1.65 3 0.288 0.347 0.678- 5 1.64 7 1.64 4 0.253 0.581 0.556- 18 0.97 7 1.66 5 0.325 0.229 0.570- 10 1.49 9 1.49 1 1.64 3 1.64 6 0.595 0.349 0.447- 11 1.48 12 1.48 2 1.63 1 1.63 7 0.245 0.503 0.703- 13 1.49 14 1.50 3 1.64 4 1.66 8 0.576 0.666 0.400- 15 1.49 16 1.50 17 1.50 2 1.65 9 0.343 0.102 0.646- 5 1.49 10 0.217 0.215 0.468- 5 1.49 11 0.646 0.292 0.321- 6 1.48 12 0.699 0.343 0.553- 6 1.48 13 0.105 0.514 0.753- 7 1.49 14 0.345 0.559 0.799- 7 1.50 15 0.449 0.737 0.431- 8 1.49 16 0.616 0.691 0.258- 8 1.50 17 0.688 0.717 0.486- 8 1.50 18 0.202 0.663 0.547- 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) 0.464979030 0.260652030 0.490379130 0.552195950 0.504694460 0.425000380 0.287538880 0.346506250 0.678073250 0.252773300 0.580791700 0.556150010 0.325115180 0.229087750 0.569610060 0.595015890 0.349239950 0.447142960 0.245009550 0.503272480 0.702931080 0.576482110 0.665940940 0.399794950 0.342944480 0.102240240 0.645970560 0.217375400 0.214686840 0.467695290 0.646414060 0.292314900 0.320772330 0.698705770 0.343435630 0.552708990 0.105091080 0.514142360 0.753345080 0.345388220 0.558966810 0.798929870 0.449258440 0.736525640 0.431314500 0.616255190 0.690758080 0.257800960 0.688000220 0.716540760 0.486444230 0.201543230 0.662721000 0.546994590 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) 0.46497903 0.26065203 0.49037913 0.55219595 0.50469446 0.42500038 0.28753888 0.34650625 0.67807325 0.25277330 0.58079170 0.55615001 0.32511518 0.22908775 0.56961006 0.59501589 0.34923995 0.44714296 0.24500955 0.50327248 0.70293108 0.57648211 0.66594094 0.39979495 0.34294448 0.10224024 0.64597056 0.21737540 0.21468684 0.46769529 0.64641406 0.29231490 0.32077233 0.69870577 0.34343563 0.55270899 0.10509108 0.51414236 0.75334508 0.34538822 0.55896681 0.79892987 0.44925844 0.73652564 0.43131450 0.61625519 0.69075808 0.25780096 0.68800022 0.71654076 0.48644423 0.20154323 0.66272100 0.54699459 position of ions in cartesian coordinates (Angst): 4.64979030 2.60652030 4.90379130 5.52195950 5.04694460 4.25000380 2.87538880 3.46506250 6.78073250 2.52773300 5.80791700 5.56150010 3.25115180 2.29087750 5.69610060 5.95015890 3.49239950 4.47142960 2.45009550 5.03272480 7.02931080 5.76482110 6.65940940 3.99794950 3.42944480 1.02240240 6.45970560 2.17375400 2.14686840 4.67695290 6.46414060 2.92314900 3.20772330 6.98705770 3.43435630 5.52708990 1.05091080 5.14142360 7.53345080 3.45388220 5.58966810 7.98929870 4.49258440 7.36525640 4.31314500 6.16255190 6.90758080 2.57800960 6.88000220 7.16540760 4.86444230 2.01543230 6.62721000 5.46994590 -------------------------------------------------------------------------------------------------------- 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 4068 (set IRDMAX) -------------------------------------------------------------------------------------------------------- First call to EWALD: gamma= 0.177 Maximum number of real-space cells 3x 3x 3 Maximum number of reciprocal cells 3x 3x 3 ----------------------------------------- Iteration 1( 1) --------------------------------------- eigenvalue-minimisations : 624 total energy-change (2. order) : 0.3674101E+03 (-0.1429265E+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 = 894.15609394 -Hartree energ DENC = -2688.29073141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80890310 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00283255 eigenvalues EBANDS = -270.99180072 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 367.41011546 eV energy without entropy = 367.40728290 energy(sigma->0) = 367.40917127 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 877 total energy-change (2. order) :-0.3664108E+03 (-0.3550726E+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 = 894.15609394 -Hartree energ DENC = -2688.29073141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80890310 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00486792 eigenvalues EBANDS = -637.40459583 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.99935571 eV energy without entropy = 0.99448779 energy(sigma->0) = 0.99773307 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 664 total energy-change (2. order) :-0.9703918E+02 (-0.9675003E+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 = 894.15609394 -Hartree energ DENC = -2688.29073141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80890310 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02701790 eigenvalues EBANDS = -734.46592666 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.03982513 eV energy without entropy = -96.06684303 energy(sigma->0) = -96.04883110 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4242960E+01 (-0.4233770E+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 = 894.15609394 -Hartree energ DENC = -2688.29073141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80890310 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03017471 eigenvalues EBANDS = -738.71204376 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.28278542 eV energy without entropy = -100.31296013 energy(sigma->0) = -100.29284366 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.8290355E-01 (-0.8287407E-01) number of electron 49.9999940 magnetization augmentation part 2.6818187 magnetization Broyden mixing: rms(total) = 0.22307E+01 rms(broyden)= 0.22296E+01 rms(prec ) = 0.27445E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.15609394 -Hartree energ DENC = -2688.29073141 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.80890310 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03007610 eigenvalues EBANDS = -738.79484869 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.36568896 eV energy without entropy = -100.39576507 energy(sigma->0) = -100.37571433 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 690 total energy-change (2. order) : 0.8692304E+01 (-0.3118603E+01) number of electron 49.9999947 magnetization augmentation part 2.1160970 magnetization Broyden mixing: rms(total) = 0.11704E+01 rms(broyden)= 0.11700E+01 rms(prec ) = 0.13089E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1664 1.1664 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.15609394 -Hartree energ DENC = -2792.46321201 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.57142752 PAW double counting = 3111.53122325 -3049.96033666 entropy T*S EENTRO = 0.02644649 eigenvalues EBANDS = -631.17017872 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.67338499 eV energy without entropy = -91.69983148 energy(sigma->0) = -91.68220049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8579298E+00 (-0.1793865E+00) number of electron 49.9999948 magnetization augmentation part 2.0336009 magnetization Broyden mixing: rms(total) = 0.48484E+00 rms(broyden)= 0.48475E+00 rms(prec ) = 0.59648E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2615 1.1166 1.4063 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.15609394 -Hartree energ DENC = -2818.94551129 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.66481250 PAW double counting = 4731.39066867 -4669.93437919 entropy T*S EENTRO = 0.02519506 eigenvalues EBANDS = -605.80748604 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.81545515 eV energy without entropy = -90.84065021 energy(sigma->0) = -90.82385350 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.4143900E+00 (-0.5537024E-01) number of electron 49.9999948 magnetization augmentation part 2.0527954 magnetization Broyden mixing: rms(total) = 0.17577E+00 rms(broyden)= 0.17575E+00 rms(prec ) = 0.24202E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4293 2.1408 1.0735 1.0735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.15609394 -Hartree energ DENC = -2835.07351908 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.94971021 PAW double counting = 5455.42822470 -5393.98436345 entropy T*S EENTRO = 0.02434614 eigenvalues EBANDS = -590.53670878 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.40106511 eV energy without entropy = -90.42541125 energy(sigma->0) = -90.40918049 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.9261828E-01 (-0.1663865E-01) number of electron 49.9999948 magnetization augmentation part 2.0609319 magnetization Broyden mixing: rms(total) = 0.53499E-01 rms(broyden)= 0.53453E-01 rms(prec ) = 0.10364E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3597 2.2523 1.1453 1.1453 0.8957 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.15609394 -Hartree energ DENC = -2850.22748837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.91189581 PAW double counting = 5776.71994281 -5715.32734313 entropy T*S EENTRO = 0.02574183 eigenvalues EBANDS = -576.20244092 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30844683 eV energy without entropy = -90.33418865 energy(sigma->0) = -90.31702744 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.1200857E-01 (-0.3654939E-02) number of electron 49.9999948 magnetization augmentation part 2.0516553 magnetization Broyden mixing: rms(total) = 0.34295E-01 rms(broyden)= 0.34282E-01 rms(prec ) = 0.69120E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3910 2.1016 1.9497 1.0544 1.0544 0.7948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.15609394 -Hartree energ DENC = -2856.78454230 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.20700508 PAW double counting = 5811.25341307 -5749.87966683 entropy T*S EENTRO = 0.02458195 eigenvalues EBANDS = -569.90847437 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29643826 eV energy without entropy = -90.32102021 energy(sigma->0) = -90.30463224 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 709 total energy-change (2. order) :-0.1617020E-02 (-0.8704982E-03) number of electron 49.9999948 magnetization augmentation part 2.0484815 magnetization Broyden mixing: rms(total) = 0.18461E-01 rms(broyden)= 0.18457E-01 rms(prec ) = 0.43330E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4751 2.4153 2.4153 1.1290 1.1290 0.8344 0.9277 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.15609394 -Hartree energ DENC = -2861.11930060 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.31733763 PAW double counting = 5779.84801275 -5718.45362025 entropy T*S EENTRO = 0.02453879 eigenvalues EBANDS = -565.70626873 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29805528 eV energy without entropy = -90.32259407 energy(sigma->0) = -90.30623488 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.3654736E-02 (-0.4422586E-03) number of electron 49.9999948 magnetization augmentation part 2.0514508 magnetization Broyden mixing: rms(total) = 0.11030E-01 rms(broyden)= 0.11026E-01 rms(prec ) = 0.25234E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4949 2.6054 2.6054 1.1125 1.1125 1.2351 0.8687 0.9245 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.15609394 -Hartree energ DENC = -2864.16600585 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.37647369 PAW double counting = 5744.84335963 -5683.42319859 entropy T*S EENTRO = 0.02469903 eigenvalues EBANDS = -562.74828306 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30171001 eV energy without entropy = -90.32640904 energy(sigma->0) = -90.30994302 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 639 total energy-change (2. order) :-0.3942813E-02 (-0.1274973E-03) number of electron 49.9999948 magnetization augmentation part 2.0509624 magnetization Broyden mixing: rms(total) = 0.70015E-02 rms(broyden)= 0.70000E-02 rms(prec ) = 0.15214E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6221 3.6543 2.4414 1.9222 1.1278 1.1278 1.0221 0.8406 0.8406 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.15609394 -Hartree energ DENC = -2866.13258890 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.40976235 PAW double counting = 5733.26227872 -5671.83562849 entropy T*S EENTRO = 0.02457441 eigenvalues EBANDS = -560.82529605 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30565283 eV energy without entropy = -90.33022724 energy(sigma->0) = -90.31384430 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.3092640E-02 (-0.1200812E-03) number of electron 49.9999948 magnetization augmentation part 2.0498972 magnetization Broyden mixing: rms(total) = 0.57165E-02 rms(broyden)= 0.57082E-02 rms(prec ) = 0.10328E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5617 3.8469 2.4933 2.0650 1.0742 1.0742 0.9208 0.9208 0.8300 0.8300 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.15609394 -Hartree energ DENC = -2867.42710627 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.43072635 PAW double counting = 5736.78649419 -5675.35845363 entropy T*S EENTRO = 0.02480970 eigenvalues EBANDS = -559.55646094 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.30874547 eV energy without entropy = -90.33355517 energy(sigma->0) = -90.31701537 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 1000 total energy-change (2. order) :-0.1753044E-02 (-0.3730718E-04) number of electron 49.9999948 magnetization augmentation part 2.0505932 magnetization Broyden mixing: rms(total) = 0.39150E-02 rms(broyden)= 0.39068E-02 rms(prec ) = 0.74194E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7037 4.9255 2.5783 2.3387 1.1011 1.1011 1.3565 1.1785 1.0090 0.7919 0.6567 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.15609394 -Hartree energ DENC = -2867.46951315 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42040588 PAW double counting = 5735.60654834 -5674.17655789 entropy T*S EENTRO = 0.02456968 eigenvalues EBANDS = -559.50719650 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31049851 eV energy without entropy = -90.33506819 energy(sigma->0) = -90.31868840 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 654 total energy-change (2. order) :-0.2357839E-02 (-0.4971815E-04) number of electron 49.9999948 magnetization augmentation part 2.0504963 magnetization Broyden mixing: rms(total) = 0.32894E-02 rms(broyden)= 0.32859E-02 rms(prec ) = 0.49190E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7051 5.5110 2.6608 2.3076 1.5987 1.1260 1.1260 1.0239 1.0239 0.9341 0.8014 0.6422 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.15609394 -Hartree energ DENC = -2867.80912256 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42060835 PAW double counting = 5739.87654161 -5678.44790014 entropy T*S EENTRO = 0.02469627 eigenvalues EBANDS = -559.16892501 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31285635 eV energy without entropy = -90.33755262 energy(sigma->0) = -90.32108844 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) :-0.6043685E-03 (-0.1235647E-04) number of electron 49.9999948 magnetization augmentation part 2.0503819 magnetization Broyden mixing: rms(total) = 0.14506E-02 rms(broyden)= 0.14498E-02 rms(prec ) = 0.26906E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7470 6.0884 2.9418 2.4107 1.6608 1.0820 1.0820 1.1458 1.1458 1.0314 0.9500 0.7786 0.6465 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.15609394 -Hartree energ DENC = -2867.80183700 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41753447 PAW double counting = 5740.21256651 -5678.78401135 entropy T*S EENTRO = 0.02463086 eigenvalues EBANDS = -559.17358935 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31346072 eV energy without entropy = -90.33809158 energy(sigma->0) = -90.32167101 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 646 total energy-change (2. order) :-0.7107474E-03 (-0.1310906E-04) number of electron 49.9999948 magnetization augmentation part 2.0505198 magnetization Broyden mixing: rms(total) = 0.12931E-02 rms(broyden)= 0.12913E-02 rms(prec ) = 0.18853E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8108 6.6134 3.2486 2.4263 2.2549 1.4345 1.0078 1.0078 1.1223 1.1223 0.9416 0.9416 0.7793 0.6403 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.15609394 -Hartree energ DENC = -2867.81817935 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41587676 PAW double counting = 5741.32310483 -5679.89456382 entropy T*S EENTRO = 0.02466565 eigenvalues EBANDS = -559.15632067 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31417147 eV energy without entropy = -90.33883711 energy(sigma->0) = -90.32239335 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 594 total energy-change (2. order) :-0.3647053E-03 (-0.3855948E-05) number of electron 49.9999948 magnetization augmentation part 2.0504533 magnetization Broyden mixing: rms(total) = 0.76852E-03 rms(broyden)= 0.76839E-03 rms(prec ) = 0.10723E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8515 7.1640 3.8098 2.5020 2.3340 1.0828 1.0828 1.3700 1.1081 1.1081 0.9932 0.9932 0.9438 0.7912 0.6376 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.15609394 -Hartree energ DENC = -2867.81093813 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41489136 PAW double counting = 5740.15190855 -5678.72349632 entropy T*S EENTRO = 0.02465475 eigenvalues EBANDS = -559.16280152 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31453617 eV energy without entropy = -90.33919093 energy(sigma->0) = -90.32275442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 562 total energy-change (2. order) :-0.8669120E-04 (-0.2107025E-05) number of electron 49.9999948 magnetization augmentation part 2.0503874 magnetization Broyden mixing: rms(total) = 0.41185E-03 rms(broyden)= 0.41089E-03 rms(prec ) = 0.60077E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8666 7.3154 3.9912 2.5527 2.0333 2.0333 1.0746 1.0746 1.3123 1.0856 1.0856 1.0711 1.0711 0.8640 0.7991 0.6355 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.15609394 -Hartree energ DENC = -2867.80696944 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41480309 PAW double counting = 5740.07323775 -5678.64479387 entropy T*S EENTRO = 0.02466312 eigenvalues EBANDS = -559.16680865 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31462286 eV energy without entropy = -90.33928598 energy(sigma->0) = -90.32284390 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 418 total energy-change (2. order) :-0.7435464E-04 (-0.1066525E-05) number of electron 49.9999948 magnetization augmentation part 2.0504226 magnetization Broyden mixing: rms(total) = 0.21343E-03 rms(broyden)= 0.21323E-03 rms(prec ) = 0.32358E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9066 7.7069 4.5448 2.7997 2.4083 2.0101 1.3939 1.0685 1.0685 1.1123 1.1123 1.0265 1.0265 0.9048 0.9048 0.7795 0.6378 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.15609394 -Hartree energ DENC = -2867.80214259 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41504384 PAW double counting = 5740.20751083 -5678.77899310 entropy T*S EENTRO = 0.02466897 eigenvalues EBANDS = -559.17203030 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31469722 eV energy without entropy = -90.33936618 energy(sigma->0) = -90.32292021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 482 total energy-change (2. order) :-0.1601582E-04 (-0.4512697E-06) number of electron 49.9999948 magnetization augmentation part 2.0504293 magnetization Broyden mixing: rms(total) = 0.22748E-03 rms(broyden)= 0.22717E-03 rms(prec ) = 0.30110E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8672 7.6676 4.6939 2.7854 2.4892 1.9573 1.0300 1.0300 1.3154 1.1200 1.1200 1.1599 1.1599 0.9340 0.9340 0.9148 0.7934 0.6372 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.15609394 -Hartree energ DENC = -2867.79907193 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41490196 PAW double counting = 5739.98890519 -5678.56040159 entropy T*S EENTRO = 0.02466114 eigenvalues EBANDS = -559.17495314 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31471323 eV energy without entropy = -90.33937437 energy(sigma->0) = -90.32293361 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 498 total energy-change (2. order) :-0.3359385E-05 (-0.9558802E-07) number of electron 49.9999948 magnetization augmentation part 2.0504293 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 894.15609394 -Hartree energ DENC = -2867.80160588 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.41495986 PAW double counting = 5739.92428728 -5678.49582975 entropy T*S EENTRO = 0.02466011 eigenvalues EBANDS = -559.17243336 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.31471659 eV energy without entropy = -90.33937671 energy(sigma->0) = -90.32293663 -------------------------------------------------------------------------------------------------------- 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 -79.6573 2 -79.5838 3 -79.6234 4 -79.5040 5 -93.0780 6 -93.0056 7 -92.9688 8 -92.6717 9 -39.5690 10 -39.5707 11 -39.5884 12 -39.6103 13 -39.5705 14 -39.4364 15 -39.5993 16 -39.5836 17 -39.5830 18 -43.9160 E-fermi : -5.6867 XC(G=0): -2.6684 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1600 2.00000 2 -23.9197 2.00000 3 -23.5770 2.00000 4 -23.2852 2.00000 5 -14.1037 2.00000 6 -13.3629 2.00000 7 -12.4679 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-.939E+01 0.294E+02 0.140E+02 -.121E-02 -.650E-03 0.268E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.64979 2.60652 4.90379 -0.058899 -0.068468 0.092065 5.52196 5.04694 4.25000 0.045120 0.306472 -0.091496 2.87539 3.46506 6.78073 -0.075871 0.035935 -0.065304 2.52773 5.80792 5.56150 -0.011106 -0.012853 0.129686 3.25115 2.29088 5.69610 -0.000619 -0.067158 0.028427 5.95016 3.49240 4.47143 -0.008859 0.020120 -0.058591 2.45010 5.03272 7.02931 0.134248 0.066823 -0.139332 5.76482 6.65941 3.99795 0.052498 -0.101595 0.032237 3.42944 1.02240 6.45971 -0.000222 0.075520 -0.006710 2.17375 2.14687 4.67695 -0.008799 0.050494 0.024731 6.46414 2.92315 3.20772 0.048253 -0.061638 -0.177037 6.98706 3.43436 5.52709 0.088113 -0.048954 0.185742 1.05091 5.14142 7.53345 0.033821 -0.092563 0.132137 3.45388 5.58967 7.98930 -0.148961 -0.020888 -0.033365 4.49258 7.36526 4.31314 0.076868 0.059646 -0.029170 6.16255 6.90758 2.57801 -0.060918 -0.043762 0.005846 6.88000 7.16541 4.86444 -0.104928 -0.052553 0.012665 2.01543 6.62721 5.46995 0.000260 -0.044580 -0.042532 ----------------------------------------------------------------------------------- total drift: -0.003044 -0.000356 -0.010274 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.3147165922 eV energy without entropy= -90.3393767064 energy(sigma->0) = -90.32293663 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.233 2.986 0.004 4.223 2 1.231 2.983 0.004 4.218 3 1.234 2.976 0.005 4.215 4 1.245 2.945 0.011 4.200 5 0.669 0.953 0.309 1.931 6 0.670 0.969 0.321 1.960 7 0.673 0.955 0.297 1.925 8 0.685 0.973 0.202 1.860 9 0.152 0.001 0.000 0.153 10 0.152 0.001 0.000 0.153 11 0.154 0.001 0.000 0.154 12 0.153 0.001 0.000 0.154 13 0.152 0.001 0.000 0.153 14 0.152 0.001 0.000 0.152 15 0.151 0.001 0.000 0.151 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.154 0.006 0.000 0.160 -------------------------------------------------- tot 9.16 15.75 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): 161.859 User time (sec): 161.032 System time (sec): 0.828 Elapsed time (sec): 162.074 Maximum memory used (kb): 889740. Average memory used (kb): N/A Minor page faults: 174929 Major page faults: 0 Voluntary context switches: 4266