vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign. com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1 6685 This VASP executable licensed from Materials Design, Inc. executed on Lin64 date 2024.09.29 21:26:33 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 0.469 0.238 0.474- 5 1.65 6 1.65 2 0.550 0.476 0.372- 6 1.65 8 1.65 3 0.332 0.377 0.661- 7 1.64 5 1.65 4 0.282 0.636 0.610- 18 1.05 7 1.61 5 0.329 0.246 0.561- 9 1.50 10 1.50 1 1.65 3 1.65 6 0.599 0.331 0.432- 11 1.50 12 1.51 2 1.65 1 1.65 7 0.271 0.518 0.719- 13 1.49 14 1.51 4 1.61 3 1.64 8 0.525 0.640 0.378- 16 1.47 17 1.48 15 1.51 2 1.65 9 0.321 0.122 0.645- 5 1.50 10 0.214 0.255 0.467- 5 1.50 11 0.672 0.248 0.329- 6 1.50 12 0.687 0.345 0.554- 6 1.51 13 0.124 0.496 0.736- 7 1.49 14 0.342 0.540 0.850- 7 1.51 15 0.387 0.693 0.353- 8 1.51 16 0.604 0.702 0.271- 8 1.47 17 0.565 0.685 0.513- 8 1.48 18 0.336 0.725 0.605- 4 1.05 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) 0.468816490 0.238194380 0.474374850 0.550089930 0.476372270 0.372450320 0.332402290 0.377497170 0.660652260 0.281806550 0.635707940 0.609542730 0.329272020 0.245823270 0.561414520 0.599303260 0.330515090 0.431814060 0.270741460 0.517958590 0.718566010 0.525442540 0.639638700 0.378336420 0.320710420 0.122221050 0.645217850 0.213821160 0.254882150 0.466530770 0.671734420 0.247840170 0.329413780 0.687141660 0.344636520 0.553580010 0.124387960 0.495963570 0.736397980 0.342354360 0.539570610 0.849721670 0.387116990 0.693462890 0.353222430 0.604262070 0.701822660 0.271330960 0.564769670 0.685215510 0.513304130 0.335912900 0.725195430 0.605187250 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) 0.46881649 0.23819438 0.47437485 0.55008993 0.47637227 0.37245032 0.33240229 0.37749717 0.66065226 0.28180655 0.63570794 0.60954273 0.32927202 0.24582327 0.56141452 0.59930326 0.33051509 0.43181406 0.27074146 0.51795859 0.71856601 0.52544254 0.63963870 0.37833642 0.32071042 0.12222105 0.64521785 0.21382116 0.25488215 0.46653077 0.67173442 0.24784017 0.32941378 0.68714166 0.34463652 0.55358001 0.12438796 0.49596357 0.73639798 0.34235436 0.53957061 0.84972167 0.38711699 0.69346289 0.35322243 0.60426207 0.70182266 0.27133096 0.56476967 0.68521551 0.51330413 0.33591290 0.72519543 0.60518725 position of ions in cartesian coordinates (Angst): 4.68816490 2.38194380 4.74374850 5.50089930 4.76372270 3.72450320 3.32402290 3.77497170 6.60652260 2.81806550 6.35707940 6.09542730 3.29272020 2.45823270 5.61414520 5.99303260 3.30515090 4.31814060 2.70741460 5.17958590 7.18566010 5.25442540 6.39638700 3.78336420 3.20710420 1.22221050 6.45217850 2.13821160 2.54882150 4.66530770 6.71734420 2.47840170 3.29413780 6.87141660 3.44636520 5.53580010 1.24387960 4.95963570 7.36397980 3.42354360 5.39570610 8.49721670 3.87116990 6.93462890 3.53222430 6.04262070 7.01822660 2.71330960 5.64769670 6.85215510 5.13304130 3.35912900 7.25195430 6.05187250 -------------------------------------------------------------------------------------------------------- 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 1340 Maximum index for augmentation-charges 4057 (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) : 0.3656072E+03 (-0.1427559E+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 = 887.91168154 -Hartree energ DENC = -2685.95217724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.71401320 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00370340 eigenvalues EBANDS = -268.79486282 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 365.60717608 eV energy without entropy = 365.60347268 energy(sigma->0) = 365.60594162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 847 total energy-change (2. order) :-0.3622618E+03 (-0.3488498E+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 = 887.91168154 -Hartree energ DENC = -2685.95217724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.71401320 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00319337 eigenvalues EBANDS = -631.05612800 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 3.34540088 eV energy without entropy = 3.34220750 energy(sigma->0) = 3.34433642 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 688 total energy-change (2. order) :-0.9864821E+02 (-0.9830920E+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 = 887.91168154 -Hartree energ DENC = -2685.95217724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.71401320 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02298829 eigenvalues EBANDS = -729.72413306 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.30280926 eV energy without entropy = -95.32579756 energy(sigma->0) = -95.31047203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) :-0.4462879E+01 (-0.4451140E+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 = 887.91168154 -Hartree energ DENC = -2685.95217724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.71401320 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03052425 eigenvalues EBANDS = -734.19454798 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.76568823 eV energy without entropy = -99.79621248 energy(sigma->0) = -99.77586298 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8858796E-01 (-0.8853836E-01) number of electron 50.0000032 magnetization augmentation part 2.6676210 magnetization Broyden mixing: rms(total) = 0.22138E+01 rms(broyden)= 0.22127E+01 rms(prec ) = 0.27244E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.91168154 -Hartree energ DENC = -2685.95217724 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.71401320 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.03016268 eigenvalues EBANDS = -734.28277435 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -99.85427618 eV energy without entropy = -99.88443886 energy(sigma->0) = -99.86433041 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.8566017E+01 (-0.3075569E+01) number of electron 50.0000025 magnetization augmentation part 2.1051031 magnetization Broyden mixing: rms(total) = 0.11597E+01 rms(broyden)= 0.11593E+01 rms(prec ) = 0.12937E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1637 1.1637 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.91168154 -Hartree energ DENC = -2788.27766351 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.40230350 PAW double counting = 3097.61896698 -3036.02580773 entropy T*S EENTRO = 0.01952080 eigenvalues EBANDS = -628.57241152 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.28825873 eV energy without entropy = -91.30777953 energy(sigma->0) = -91.29476566 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) : 0.8183976E+00 (-0.1793865E+00) number of electron 50.0000024 magnetization augmentation part 2.0198898 magnetization Broyden mixing: rms(total) = 0.48308E+00 rms(broyden)= 0.48301E+00 rms(prec ) = 0.59083E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2626 1.1343 1.3910 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.91168154 -Hartree energ DENC = -2813.40205909 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.41481176 PAW double counting = 4694.19651888 -4632.71575395 entropy T*S EENTRO = 0.02111312 eigenvalues EBANDS = -604.53132462 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.46986116 eV energy without entropy = -90.49097428 energy(sigma->0) = -90.47689887 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3857500E+00 (-0.6004590E-01) number of electron 50.0000025 magnetization augmentation part 2.0434259 magnetization Broyden mixing: rms(total) = 0.16653E+00 rms(broyden)= 0.16652E+00 rms(prec ) = 0.22837E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4621 2.1892 1.0986 1.0986 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.91168154 -Hartree energ DENC = -2828.28295743 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.64504023 PAW double counting = 5406.13802891 -5344.65711124 entropy T*S EENTRO = 0.02079980 eigenvalues EBANDS = -590.49474419 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.08411118 eV energy without entropy = -90.10491097 energy(sigma->0) = -90.09104444 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.8574342E-01 (-0.1388009E-01) number of electron 50.0000025 magnetization augmentation part 2.0461324 magnetization Broyden mixing: rms(total) = 0.44626E-01 rms(broyden)= 0.44601E-01 rms(prec ) = 0.87963E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4627 2.3332 1.1096 1.1096 1.2984 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.91168154 -Hartree energ DENC = -2844.21646763 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.66032243 PAW double counting = 5702.18635438 -5640.76249460 entropy T*S EENTRO = 0.02080072 eigenvalues EBANDS = -575.43371579 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.99836776 eV energy without entropy = -90.01916848 energy(sigma->0) = -90.00530133 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) : 0.7134696E-02 (-0.3548459E-02) number of electron 50.0000025 magnetization augmentation part 2.0366241 magnetization Broyden mixing: rms(total) = 0.30073E-01 rms(broyden)= 0.30062E-01 rms(prec ) = 0.55211E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5142 2.2403 2.2403 1.0991 1.0991 0.8920 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.91168154 -Hartree energ DENC = -2851.95247722 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.98868096 PAW double counting = 5739.37821430 -5677.96676327 entropy T*S EENTRO = 0.02164118 eigenvalues EBANDS = -568.00736175 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.99123306 eV energy without entropy = -90.01287423 energy(sigma->0) = -89.99844678 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3609162E-02 (-0.6780484E-03) number of electron 50.0000025 magnetization augmentation part 2.0377257 magnetization Broyden mixing: rms(total) = 0.16434E-01 rms(broyden)= 0.16432E-01 rms(prec ) = 0.35362E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5091 2.6186 2.0350 1.0444 1.0444 1.1562 1.1562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.91168154 -Hartree energ DENC = -2854.20403587 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.00163461 PAW double counting = 5696.52176891 -5635.08316406 entropy T*S EENTRO = 0.02175552 eigenvalues EBANDS = -565.79963407 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.99484222 eV energy without entropy = -90.01659774 energy(sigma->0) = -90.00209406 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 632 total energy-change (2. order) :-0.2920748E-02 (-0.4920986E-03) number of electron 50.0000025 magnetization augmentation part 2.0407221 magnetization Broyden mixing: rms(total) = 0.10730E-01 rms(broyden)= 0.10722E-01 rms(prec ) = 0.22681E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5369 2.6518 2.6518 0.9568 1.1435 1.1435 1.1054 1.1054 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.91168154 -Hartree energ DENC = -2856.43329284 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.06118407 PAW double counting = 5690.49437017 -5629.04434714 entropy T*S EENTRO = 0.02157311 eigenvalues EBANDS = -563.64408308 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -89.99776297 eV energy without entropy = -90.01933608 energy(sigma->0) = -90.00495401 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3327704E-02 (-0.9055541E-04) number of electron 50.0000025 magnetization augmentation part 2.0413959 magnetization Broyden mixing: rms(total) = 0.80768E-02 rms(broyden)= 0.80762E-02 rms(prec ) = 0.15160E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6705 3.5188 2.2448 2.2448 0.9404 1.0836 1.0836 1.1239 1.1239 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.91168154 -Hartree energ DENC = -2857.46861665 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.04518600 PAW double counting = 5666.92704343 -5605.46900467 entropy T*S EENTRO = 0.02181409 eigenvalues EBANDS = -562.60434561 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.00109067 eV energy without entropy = -90.02290476 energy(sigma->0) = -90.00836203 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.2962913E-02 (-0.1533241E-03) number of electron 50.0000025 magnetization augmentation part 2.0395557 magnetization Broyden mixing: rms(total) = 0.48057E-02 rms(broyden)= 0.48016E-02 rms(prec ) = 0.86509E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7497 4.5299 2.6610 2.2205 0.9374 1.0067 1.1269 1.1269 1.0691 1.0691 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.91168154 -Hartree energ DENC = -2859.01668238 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.08800673 PAW double counting = 5682.00818868 -5620.55242776 entropy T*S EENTRO = 0.02193199 eigenvalues EBANDS = -561.09990358 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.00405359 eV energy without entropy = -90.02598557 energy(sigma->0) = -90.01136425 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 912 total energy-change (2. order) :-0.2300669E-02 (-0.4270197E-04) number of electron 50.0000025 magnetization augmentation part 2.0394392 magnetization Broyden mixing: rms(total) = 0.26321E-02 rms(broyden)= 0.26305E-02 rms(prec ) = 0.47621E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7633 5.1848 2.6897 2.2128 1.4209 1.0715 1.0715 1.0844 1.0844 0.8767 0.9366 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.91168154 -Hartree energ DENC = -2859.28242084 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.08347463 PAW double counting = 5679.93917996 -5618.48320104 entropy T*S EENTRO = 0.02179951 eigenvalues EBANDS = -560.83201921 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.00635425 eV energy without entropy = -90.02815376 energy(sigma->0) = -90.01362076 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 672 total energy-change (2. order) :-0.1356033E-02 (-0.1778754E-04) number of electron 50.0000025 magnetization augmentation part 2.0398788 magnetization Broyden mixing: rms(total) = 0.18701E-02 rms(broyden)= 0.18693E-02 rms(prec ) = 0.31402E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9092 6.2879 3.0820 2.5214 1.9319 1.0164 1.0164 1.1109 1.1109 1.0045 1.0045 0.9147 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.91168154 -Hartree energ DENC = -2859.40244811 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.08149782 PAW double counting = 5679.27954550 -5617.82210537 entropy T*S EENTRO = 0.02181275 eigenvalues EBANDS = -560.71284562 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.00771029 eV energy without entropy = -90.02952304 energy(sigma->0) = -90.01498121 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 661 total energy-change (2. order) :-0.8756893E-03 (-0.1122847E-04) number of electron 50.0000025 magnetization augmentation part 2.0401278 magnetization Broyden mixing: rms(total) = 0.11379E-02 rms(broyden)= 0.11376E-02 rms(prec ) = 0.16920E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9277 6.6193 3.1510 2.4883 2.1743 1.5371 1.0431 1.0431 1.0989 1.0989 0.9119 0.9830 0.9830 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.91168154 -Hartree energ DENC = -2859.47065428 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.08042885 PAW double counting = 5680.50294382 -5619.04497689 entropy T*S EENTRO = 0.02182269 eigenvalues EBANDS = -560.64498291 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.00858598 eV energy without entropy = -90.03040867 energy(sigma->0) = -90.01586021 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.3380092E-03 (-0.8918850E-05) number of electron 50.0000025 magnetization augmentation part 2.0397240 magnetization Broyden mixing: rms(total) = 0.11907E-02 rms(broyden)= 0.11898E-02 rms(prec ) = 0.15637E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9603 6.9968 3.8145 2.6605 2.4140 1.7288 1.0242 1.0242 1.0908 1.0908 1.0026 1.0026 0.9164 0.7176 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.91168154 -Hartree energ DENC = -2859.45793405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07995942 PAW double counting = 5681.38019995 -5619.92285023 entropy T*S EENTRO = 0.02183460 eigenvalues EBANDS = -560.65696642 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.00892399 eV energy without entropy = -90.03075858 energy(sigma->0) = -90.01620219 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.7286491E-04 (-0.7847086E-06) number of electron 50.0000025 magnetization augmentation part 2.0397341 magnetization Broyden mixing: rms(total) = 0.10314E-02 rms(broyden)= 0.10314E-02 rms(prec ) = 0.13128E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9594 7.1748 4.0036 2.6382 2.4461 1.9554 1.0385 1.0385 0.9322 0.9576 0.9576 1.0904 1.0904 1.0541 1.0541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.91168154 -Hartree energ DENC = -2859.43733821 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07884034 PAW double counting = 5681.13733819 -5619.67990289 entropy T*S EENTRO = 0.02182825 eigenvalues EBANDS = -560.67659526 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.00899685 eV energy without entropy = -90.03082511 energy(sigma->0) = -90.01627294 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 520 total energy-change (2. order) :-0.3944484E-04 (-0.1774323E-05) number of electron 50.0000025 magnetization augmentation part 2.0398257 magnetization Broyden mixing: rms(total) = 0.24321E-03 rms(broyden)= 0.24206E-03 rms(prec ) = 0.32465E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9418 7.4282 4.3295 2.6018 2.6018 1.8449 1.0380 1.0380 1.1982 1.1177 1.1177 0.9284 0.9284 0.9208 1.0167 1.0167 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.91168154 -Hartree energ DENC = -2859.43005416 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07880859 PAW double counting = 5680.83414227 -5619.37681992 entropy T*S EENTRO = 0.02181636 eigenvalues EBANDS = -560.68376218 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.00903630 eV energy without entropy = -90.03085265 energy(sigma->0) = -90.01630842 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.1924970E-04 (-0.3762092E-06) number of electron 50.0000025 magnetization augmentation part 2.0398446 magnetization Broyden mixing: rms(total) = 0.20984E-03 rms(broyden)= 0.20965E-03 rms(prec ) = 0.28330E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9470 7.7048 4.5728 2.7188 2.5347 1.7517 1.7517 1.0328 1.0328 1.0535 1.0535 1.1054 1.1054 0.9427 0.9427 0.9247 0.9247 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.91168154 -Hartree energ DENC = -2859.42434352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07845776 PAW double counting = 5680.44043570 -5618.98313018 entropy T*S EENTRO = 0.02181216 eigenvalues EBANDS = -560.68912021 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.00905555 eV energy without entropy = -90.03086771 energy(sigma->0) = -90.01632627 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 445 total energy-change (2. order) :-0.1243517E-04 (-0.1850232E-06) number of electron 50.0000025 magnetization augmentation part 2.0398887 magnetization Broyden mixing: rms(total) = 0.25650E-03 rms(broyden)= 0.25645E-03 rms(prec ) = 0.32956E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.9460 7.7756 4.7433 2.7493 2.3072 2.3072 1.7415 1.0630 1.0630 1.0513 1.0513 1.3148 1.1195 1.1195 0.9267 0.9267 0.9109 0.9109 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.91168154 -Hartree energ DENC = -2859.42075736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07826182 PAW double counting = 5680.35683105 -5618.89948715 entropy T*S EENTRO = 0.02181071 eigenvalues EBANDS = -560.69255979 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.00906798 eV energy without entropy = -90.03087869 energy(sigma->0) = -90.01633822 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 472 total energy-change (2. order) :-0.6434890E-05 (-0.8411880E-07) number of electron 50.0000025 magnetization augmentation part 2.0398887 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.91168154 -Hartree energ DENC = -2859.42682272 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.07858313 PAW double counting = 5680.53216411 -5619.07490019 entropy T*S EENTRO = 0.02181582 eigenvalues EBANDS = -560.68674732 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.00907442 eV energy without entropy = -90.03089024 energy(sigma->0) = -90.01634636 -------------------------------------------------------------------------------------------------------- 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 -79.5473 2 -79.7519 3 -79.5792 4 -79.8068 5 -93.1271 6 -93.1504 7 -92.9296 8 -92.7997 9 -39.6842 10 -39.6378 11 -39.5179 12 -39.4810 13 -39.3276 14 -39.5080 15 -39.6482 16 -39.7230 17 -39.8667 18 -43.5184 E-fermi : -5.6857 XC(G=0): -2.6558 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.1088 2.00000 2 -23.9029 2.00000 3 -23.5782 2.00000 4 -23.2248 2.00000 5 -14.0432 2.00000 6 -13.4851 2.00000 7 -12.6902 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0.644E+01 0.259E+02 0.305E+02 0.721E-03 -.203E-03 0.210E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.68816 2.38194 4.74375 -0.072593 0.160021 0.023075 5.50090 4.76372 3.72450 -0.084878 -0.225856 -0.011602 3.32402 3.77497 6.60652 0.154039 -0.416606 -0.296954 2.81807 6.35708 6.09543 1.547462 3.504088 -0.975410 3.29272 2.45823 5.61415 0.098379 0.216450 0.075390 5.99303 3.30515 4.31814 -0.015787 -0.305653 0.164052 2.70741 5.17959 7.18566 -0.284499 -0.824774 1.039035 5.25443 6.39639 3.78336 -0.186597 -0.067383 -0.064349 3.20710 1.22221 6.45218 0.016312 0.106095 -0.064499 2.13821 2.54882 4.66531 0.075155 0.002092 0.093049 6.71734 2.47840 3.29414 -0.165162 0.394159 0.006648 6.87142 3.44637 5.53580 -0.196227 0.234707 -0.244230 1.24388 4.95964 7.36398 0.028864 0.044849 0.110722 3.42354 5.39571 8.49722 -0.125726 0.193216 -0.333790 3.87117 6.93463 3.53222 0.031794 -0.515174 0.053474 6.04262 7.01823 2.71331 0.453622 0.137598 -0.197718 5.64770 6.85216 5.13304 0.179176 0.213180 0.227376 3.35913 7.25195 6.05187 -1.453333 -2.851010 0.395730 ----------------------------------------------------------------------------------- total drift: -0.018459 0.006627 -0.007503 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -90.0090744161 eV energy without entropy= -90.0308902375 energy(sigma->0) = -90.01634636 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.238 2.966 0.005 4.208 2 1.230 2.973 0.004 4.207 3 1.234 2.977 0.004 4.216 4 1.238 2.939 0.007 4.184 5 0.669 0.947 0.301 1.917 6 0.666 0.937 0.295 1.899 7 0.672 0.970 0.323 1.964 8 0.685 0.981 0.206 1.872 9 0.151 0.001 0.000 0.152 10 0.151 0.001 0.000 0.151 11 0.150 0.001 0.000 0.151 12 0.150 0.001 0.000 0.151 13 0.153 0.001 0.000 0.153 14 0.150 0.001 0.000 0.150 15 0.149 0.001 0.000 0.150 16 0.154 0.001 0.000 0.155 17 0.153 0.001 0.000 0.154 18 0.130 0.004 0.000 0.135 -------------------------------------------------- tot 9.12 15.70 1.15 25.97 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): 163.652 User time (sec): 162.280 System time (sec): 1.372 Elapsed time (sec): 163.914 Maximum memory used (kb): 891576. Average memory used (kb): N/A Minor page faults: 169929 Major page faults: 0 Voluntary context switches: 5273