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 09:34:25 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 0.468 0.262 0.492- 6 1.63 5 1.64 2 0.564 0.506 0.433- 6 1.63 8 1.64 3 0.279 0.350 0.667- 5 1.63 7 1.63 4 0.215 0.576 0.551- 18 0.97 7 1.65 5 0.326 0.230 0.567- 10 1.48 9 1.48 3 1.63 1 1.64 6 0.600 0.348 0.450- 11 1.49 12 1.49 2 1.63 1 1.63 7 0.234 0.504 0.699- 13 1.49 14 1.49 3 1.63 4 1.65 8 0.588 0.666 0.403- 15 1.48 16 1.50 17 1.50 2 1.64 9 0.344 0.109 0.650- 5 1.48 10 0.223 0.213 0.462- 5 1.48 11 0.650 0.297 0.319- 6 1.49 12 0.703 0.332 0.557- 6 1.49 13 0.107 0.502 0.777- 7 1.49 14 0.342 0.572 0.776- 7 1.49 15 0.469 0.742 0.448- 8 1.48 16 0.609 0.685 0.256- 8 1.50 17 0.709 0.713 0.479- 8 1.50 18 0.178 0.665 0.544- 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) 0.468296360 0.261838240 0.492073330 0.563795180 0.506165300 0.433486890 0.279424180 0.350391810 0.667358730 0.215157190 0.576495160 0.551453240 0.326261130 0.230409700 0.566930570 0.600400710 0.348072010 0.449535680 0.234268320 0.504206740 0.699093020 0.588296080 0.665678680 0.403209090 0.344269420 0.108707130 0.649836820 0.223225480 0.212832390 0.462164850 0.649637610 0.296640080 0.318771380 0.702586200 0.331705410 0.556743490 0.107378880 0.502012840 0.777300390 0.342185590 0.572094450 0.776392490 0.469237000 0.741804120 0.448041400 0.609291610 0.684729590 0.256417550 0.708615010 0.713495680 0.478547990 0.177759970 0.665238440 0.543701440 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) 0.46829636 0.26183824 0.49207333 0.56379518 0.50616530 0.43348689 0.27942418 0.35039181 0.66735873 0.21515719 0.57649516 0.55145324 0.32626113 0.23040970 0.56693057 0.60040071 0.34807201 0.44953568 0.23426832 0.50420674 0.69909302 0.58829608 0.66567868 0.40320909 0.34426942 0.10870713 0.64983682 0.22322548 0.21283239 0.46216485 0.64963761 0.29664008 0.31877138 0.70258620 0.33170541 0.55674349 0.10737888 0.50201284 0.77730039 0.34218559 0.57209445 0.77639249 0.46923700 0.74180412 0.44804140 0.60929161 0.68472959 0.25641755 0.70861501 0.71349568 0.47854799 0.17775997 0.66523844 0.54370144 position of ions in cartesian coordinates (Angst): 4.68296360 2.61838240 4.92073330 5.63795180 5.06165300 4.33486890 2.79424180 3.50391810 6.67358730 2.15157190 5.76495160 5.51453240 3.26261130 2.30409700 5.66930570 6.00400710 3.48072010 4.49535680 2.34268320 5.04206740 6.99093020 5.88296080 6.65678680 4.03209090 3.44269420 1.08707130 6.49836820 2.23225480 2.12832390 4.62164850 6.49637610 2.96640080 3.18771380 7.02586200 3.31705410 5.56743490 1.07378880 5.02012840 7.77300390 3.42185590 5.72094450 7.76392490 4.69237000 7.41804120 4.48041400 6.09291610 6.84729590 2.56417550 7.08615010 7.13495680 4.78547990 1.77759970 6.65238440 5.43701440 -------------------------------------------------------------------------------------------------------- k-point 1 : 0.0000 0.0000 0.0000 plane waves: 18037 k-point 2 : 0.5000 0.0000 0.0000 plane waves: 18184 k-point 3 : 0.0000 0.5000 0.0000 plane waves: 18184 k-point 4 : 0.0000 0.0000 0.5000 plane waves: 18184 k-point 5 : 0.5000 0.5000 0.0000 plane waves: 18176 k-point 6 : 0.0000 0.5000 0.5000 plane waves: 18176 k-point 7 : 0.5000 0.0000 0.5000 plane waves: 18176 k-point 8 : 0.5000 0.5000 0.5000 plane waves: 18048 maximum and minimum number of plane-waves per node : 18184 18037 maximum number of plane-waves: 18184 maximum index in each direction: IXMAX= 16 IYMAX= 16 IZMAX= 16 IXMIN= -16 IYMIN= -16 IZMIN= -16 The following grids will avoid any aliasing or wrap around errors in the Hartre e energy - symmetry arguments have not been applied - exchange correlation energies might require even more grid points - we recommend to set PREC=Normal or Accurate and rely on VASP defaults WARNING: aliasing errors must be expected set NGX to 70 to avoid them WARNING: aliasing errors must be expected set NGY to 70 to avoid them WARNING: aliasing errors must be expected set NGZ to 70 to avoid them serial 3D FFT for wavefunctions parallel 3D FFT for charge: minimum data exchange during FFTs selected (reduces bandwidth) total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes Broyden mixing: mesh for mixing (old mesh) NGX = 33 NGY = 33 NGZ = 33 (NGX =100 NGY =100 NGZ =100) gives a total of 35937 points initial charge density was supplied: charge density of overlapping atoms calculated number of electron 50.0000000 magnetization keeping initial charge density in first step -------------------------------------------------------------------------------------------------------- Maximum index for non-local projection operator 1335 Maximum index for augmentation-charges 4061 (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) : 0.3665832E+03 (-0.1431073E+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 = 858.42303838 -Hartree energ DENC = -2651.13237599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82116926 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00807226 eigenvalues EBANDS = -273.26149131 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 366.58323059 eV energy without entropy = 366.57515832 energy(sigma->0) = 366.58053983 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 861 total energy-change (2. order) :-0.3661657E+03 (-0.3552040E+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 = 858.42303838 -Hartree energ DENC = -2651.13237599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82116926 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00273542 eigenvalues EBANDS = -639.42189602 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 0.41748903 eV energy without entropy = 0.41475361 energy(sigma->0) = 0.41657723 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) :-0.9652448E+02 (-0.9623328E+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 = 858.42303838 -Hartree energ DENC = -2651.13237599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82116926 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02406035 eigenvalues EBANDS = -735.96770501 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -96.10699502 eV energy without entropy = -96.13105537 energy(sigma->0) = -96.11501514 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4302310E+01 (-0.4294073E+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 = 858.42303838 -Hartree energ DENC = -2651.13237599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82116926 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02801314 eigenvalues EBANDS = -740.27396828 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.40930550 eV energy without entropy = -100.43731864 energy(sigma->0) = -100.41864322 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) :-0.8477074E-01 (-0.8474184E-01) number of electron 50.0000028 magnetization augmentation part 2.6929193 magnetization Broyden mixing: rms(total) = 0.22456E+01 rms(broyden)= 0.22445E+01 rms(prec ) = 0.27597E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.42303838 -Hartree energ DENC = -2651.13237599 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 95.82116926 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.02794061 eigenvalues EBANDS = -740.35866649 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -100.49407624 eV energy without entropy = -100.52201685 energy(sigma->0) = -100.50338978 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 677 total energy-change (2. order) : 0.8791054E+01 (-0.3150380E+01) number of electron 50.0000025 magnetization augmentation part 2.1303187 magnetization Broyden mixing: rms(total) = 0.11774E+01 rms(broyden)= 0.11770E+01 rms(prec ) = 0.13153E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.1713 1.1713 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.42303838 -Hartree energ DENC = -2755.98979989 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.63141139 PAW double counting = 3129.12465540 -3067.57683289 entropy T*S EENTRO = 0.02604537 eigenvalues EBANDS = -631.97669111 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -91.70302217 eV energy without entropy = -91.72906754 energy(sigma->0) = -91.71170396 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8613239E+00 (-0.1834378E+00) number of electron 50.0000023 magnetization augmentation part 2.0435039 magnetization Broyden mixing: rms(total) = 0.48624E+00 rms(broyden)= 0.48614E+00 rms(prec ) = 0.59751E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2581 1.1211 1.3952 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.42303838 -Hartree energ DENC = -2783.02470015 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.76428403 PAW double counting = 4783.03818980 -4721.62452329 entropy T*S EENTRO = 0.02554943 eigenvalues EBANDS = -606.07868765 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.84169827 eV energy without entropy = -90.86724770 energy(sigma->0) = -90.85021475 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) : 0.4120523E+00 (-0.5405919E-01) number of electron 50.0000023 magnetization augmentation part 2.0622321 magnetization Broyden mixing: rms(total) = 0.18073E+00 rms(broyden)= 0.18069E+00 rms(prec ) = 0.24817E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4147 2.1106 1.0668 1.0668 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.42303838 -Hartree energ DENC = -2798.78288327 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.03550875 PAW double counting = 5505.15541815 -5443.75391663 entropy T*S EENTRO = 0.02482665 eigenvalues EBANDS = -591.16678924 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.42964601 eV energy without entropy = -90.45447266 energy(sigma->0) = -90.43792156 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.9040911E-01 (-0.1602855E-01) number of electron 50.0000023 magnetization augmentation part 2.0720667 magnetization Broyden mixing: rms(total) = 0.59283E-01 rms(broyden)= 0.59182E-01 rms(prec ) = 0.11166E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3259 2.2590 1.1243 1.1243 0.7961 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.42303838 -Hartree energ DENC = -2813.10433784 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 106.96316632 PAW double counting = 5824.61194452 -5763.25930132 entropy T*S EENTRO = 0.02629062 eigenvalues EBANDS = -577.63518877 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33923689 eV energy without entropy = -90.36552751 energy(sigma->0) = -90.34800043 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1556276E-01 (-0.3588778E-02) number of electron 50.0000023 magnetization augmentation part 2.0641881 magnetization Broyden mixing: rms(total) = 0.35471E-01 rms(broyden)= 0.35460E-01 rms(prec ) = 0.72119E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3613 2.1805 1.7653 1.0507 1.0507 0.7595 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.42303838 -Hartree energ DENC = -2819.58235123 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.27789809 PAW double counting = 5874.82231138 -5813.49164877 entropy T*S EENTRO = 0.02467425 eigenvalues EBANDS = -571.43274742 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32367414 eV energy without entropy = -90.34834838 energy(sigma->0) = -90.33189889 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) :-0.1870767E-02 (-0.1552870E-02) number of electron 50.0000023 magnetization augmentation part 2.0578304 magnetization Broyden mixing: rms(total) = 0.25912E-01 rms(broyden)= 0.25874E-01 rms(prec ) = 0.51424E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4036 2.3478 2.3478 1.0504 1.0504 0.8125 0.8125 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.42303838 -Hartree energ DENC = -2824.62645326 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.42342652 PAW double counting = 5846.45596304 -5785.10909890 entropy T*S EENTRO = 0.02418898 eigenvalues EBANDS = -566.55176086 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32554490 eV energy without entropy = -90.34973388 energy(sigma->0) = -90.33360790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 648 total energy-change (2. order) :-0.2630816E-02 (-0.3288280E-03) number of electron 50.0000023 magnetization augmentation part 2.0603278 magnetization Broyden mixing: rms(total) = 0.16207E-01 rms(broyden)= 0.16149E-01 rms(prec ) = 0.33742E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3978 2.5019 2.5019 1.1872 1.1872 0.9777 0.7145 0.7145 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.42303838 -Hartree energ DENC = -2827.05856205 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.46838442 PAW double counting = 5814.41921072 -5753.05047836 entropy T*S EENTRO = 0.02507609 eigenvalues EBANDS = -564.18999612 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.32817572 eV energy without entropy = -90.35325181 energy(sigma->0) = -90.33653442 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.3051671E-02 (-0.3370098E-03) number of electron 50.0000023 magnetization augmentation part 2.0628837 magnetization Broyden mixing: rms(total) = 0.11915E-01 rms(broyden)= 0.11899E-01 rms(prec ) = 0.22129E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3933 2.7860 2.4403 1.2921 1.1314 1.1314 0.9447 0.7102 0.7102 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.42303838 -Hartree energ DENC = -2828.42327352 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.48097745 PAW double counting = 5798.20088598 -5736.81788005 entropy T*S EENTRO = 0.02438802 eigenvalues EBANDS = -562.85451484 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33122739 eV energy without entropy = -90.35561541 energy(sigma->0) = -90.33935673 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 687 total energy-change (2. order) :-0.2885778E-02 (-0.1911470E-03) number of electron 50.0000023 magnetization augmentation part 2.0613792 magnetization Broyden mixing: rms(total) = 0.55573E-02 rms(broyden)= 0.55522E-02 rms(prec ) = 0.12572E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5722 4.0752 2.4608 2.0539 1.1396 1.1396 0.9751 0.9235 0.6909 0.6909 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.42303838 -Hartree energ DENC = -2830.04098949 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52223947 PAW double counting = 5803.13416083 -5741.75328408 entropy T*S EENTRO = 0.02453008 eigenvalues EBANDS = -561.27895955 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33411317 eV energy without entropy = -90.35864325 energy(sigma->0) = -90.34228986 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 634 total energy-change (2. order) :-0.3044355E-02 (-0.1020598E-03) number of electron 50.0000023 magnetization augmentation part 2.0600016 magnetization Broyden mixing: rms(total) = 0.57851E-02 rms(broyden)= 0.57810E-02 rms(prec ) = 0.94375E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5991 4.4562 2.5165 2.3333 1.1456 1.1456 1.0217 1.0217 0.9436 0.7031 0.7031 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.42303838 -Hartree energ DENC = -2831.04039281 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52933744 PAW double counting = 5801.95082486 -5740.56829309 entropy T*S EENTRO = 0.02439917 eigenvalues EBANDS = -560.29122266 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33715752 eV energy without entropy = -90.36155669 energy(sigma->0) = -90.34529058 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 808 total energy-change (2. order) :-0.2007065E-02 (-0.5156862E-04) number of electron 50.0000023 magnetization augmentation part 2.0609430 magnetization Broyden mixing: rms(total) = 0.31047E-02 rms(broyden)= 0.30944E-02 rms(prec ) = 0.55611E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7204 5.7118 2.7614 2.2695 1.7887 1.0948 1.0948 0.9393 0.9393 0.9231 0.7009 0.7009 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.42303838 -Hartree energ DENC = -2831.21203059 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.52316503 PAW double counting = 5800.73947740 -5739.35570979 entropy T*S EENTRO = 0.02457813 eigenvalues EBANDS = -560.11683433 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.33916459 eV energy without entropy = -90.36374271 energy(sigma->0) = -90.34735730 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 644 total energy-change (2. order) :-0.1478648E-02 (-0.3699405E-04) number of electron 50.0000023 magnetization augmentation part 2.0613744 magnetization Broyden mixing: rms(total) = 0.38461E-02 rms(broyden)= 0.38440E-02 rms(prec ) = 0.51486E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6661 5.7927 2.9019 2.2140 1.9570 1.1262 1.1262 0.8402 0.8402 0.9591 0.8462 0.6948 0.6948 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.42303838 -Hartree energ DENC = -2831.15168801 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51119981 PAW double counting = 5797.32235153 -5735.93781181 entropy T*S EENTRO = 0.02448193 eigenvalues EBANDS = -560.16736626 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34064324 eV energy without entropy = -90.36512516 energy(sigma->0) = -90.34880388 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.4663789E-03 (-0.6787785E-05) number of electron 50.0000023 magnetization augmentation part 2.0612987 magnetization Broyden mixing: rms(total) = 0.20763E-02 rms(broyden)= 0.20760E-02 rms(prec ) = 0.29173E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7352 6.3026 2.9837 2.3621 1.7093 1.7093 1.0550 1.0550 1.1162 1.1162 0.7004 0.7004 0.8740 0.8740 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.42303838 -Hartree energ DENC = -2831.17298602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51095814 PAW double counting = 5799.15539882 -5737.77096285 entropy T*S EENTRO = 0.02449476 eigenvalues EBANDS = -560.14620204 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34110961 eV energy without entropy = -90.36560438 energy(sigma->0) = -90.34927453 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 640 total energy-change (2. order) :-0.4179137E-03 (-0.2269838E-04) number of electron 50.0000023 magnetization augmentation part 2.0606687 magnetization Broyden mixing: rms(total) = 0.20188E-02 rms(broyden)= 0.20157E-02 rms(prec ) = 0.26064E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7578 6.7094 3.3678 2.5103 2.1110 1.0619 1.0619 1.3042 1.1445 1.1445 0.9431 0.9431 0.9069 0.7002 0.7002 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.42303838 -Hartree energ DENC = -2831.22896747 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51439629 PAW double counting = 5801.80524193 -5740.42151982 entropy T*S EENTRO = 0.02446387 eigenvalues EBANDS = -560.09333189 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34152753 eV energy without entropy = -90.36599140 energy(sigma->0) = -90.34968215 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 629 total energy-change (2. order) :-0.1202346E-03 (-0.3568794E-05) number of electron 50.0000023 magnetization augmentation part 2.0608455 magnetization Broyden mixing: rms(total) = 0.88965E-03 rms(broyden)= 0.88946E-03 rms(prec ) = 0.11422E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7850 7.1899 3.7658 2.3973 2.3973 1.1220 1.1220 1.3989 1.1492 1.1492 1.0123 1.0123 0.7011 0.7011 0.8283 0.8283 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.42303838 -Hartree energ DENC = -2831.21191968 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51314204 PAW double counting = 5801.03482444 -5739.65070629 entropy T*S EENTRO = 0.02447742 eigenvalues EBANDS = -560.10965527 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34164776 eV energy without entropy = -90.36612519 energy(sigma->0) = -90.34980690 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 504 total energy-change (2. order) :-0.6580042E-04 (-0.1745292E-05) number of electron 50.0000023 magnetization augmentation part 2.0608325 magnetization Broyden mixing: rms(total) = 0.40954E-03 rms(broyden)= 0.40862E-03 rms(prec ) = 0.59793E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8377 7.4764 4.3357 2.6561 2.3179 1.8711 1.1146 1.1146 1.1184 1.1184 1.1261 1.0418 1.0418 0.7005 0.7005 0.8347 0.8347 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.42303838 -Hartree energ DENC = -2831.21131590 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51310732 PAW double counting = 5800.65507817 -5739.27108628 entropy T*S EENTRO = 0.02446249 eigenvalues EBANDS = -560.11014894 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34171356 eV energy without entropy = -90.36617605 energy(sigma->0) = -90.34986773 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 422 total energy-change (2. order) :-0.5337828E-04 (-0.8499688E-06) number of electron 50.0000023 magnetization augmentation part 2.0608430 magnetization Broyden mixing: rms(total) = 0.14355E-03 rms(broyden)= 0.14270E-03 rms(prec ) = 0.21998E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8488 7.7208 4.5823 2.7800 2.4845 1.9402 1.1052 1.1052 1.4599 1.1004 1.1004 1.0513 1.0513 0.7008 0.7008 0.9134 0.8165 0.8165 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.42303838 -Hartree energ DENC = -2831.20798738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51311416 PAW double counting = 5800.27331387 -5738.88933735 entropy T*S EENTRO = 0.02447337 eigenvalues EBANDS = -560.11353317 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34176694 eV energy without entropy = -90.36624031 energy(sigma->0) = -90.34992473 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 480 total energy-change (2. order) :-0.1147722E-04 (-0.2901397E-06) number of electron 50.0000023 magnetization augmentation part 2.0608705 magnetization Broyden mixing: rms(total) = 0.18779E-03 rms(broyden)= 0.18767E-03 rms(prec ) = 0.24928E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8549 7.7769 4.7820 2.7372 2.5961 1.7983 1.7983 1.1541 1.1541 1.1791 1.1791 1.1414 1.1414 0.7005 0.7005 0.9349 0.9349 0.8400 0.8400 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.42303838 -Hartree energ DENC = -2831.20030933 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51278165 PAW double counting = 5800.05244268 -5738.66841345 entropy T*S EENTRO = 0.02446958 eigenvalues EBANDS = -560.12093912 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34177842 eV energy without entropy = -90.36624800 energy(sigma->0) = -90.34993495 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 442 total energy-change (2. order) :-0.3776488E-05 (-0.9960401E-07) number of electron 50.0000023 magnetization augmentation part 2.0608705 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 858.42303838 -Hartree energ DENC = -2831.20145808 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 107.51282141 PAW double counting = 5800.08378164 -5738.69977552 entropy T*S EENTRO = 0.02447063 eigenvalues EBANDS = -560.11981184 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.34178219 eV energy without entropy = -90.36625282 energy(sigma->0) = -90.34993907 -------------------------------------------------------------------------------------------------------- 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 -79.6571 2 -79.6304 3 -79.6106 4 -79.5096 5 -93.0377 6 -93.0573 7 -92.9222 8 -92.7071 9 -39.6141 10 -39.5864 11 -39.5705 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-------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.232 2.986 0.004 4.223 2 1.230 2.987 0.004 4.221 3 1.232 2.987 0.004 4.224 4 1.242 2.953 0.010 4.206 5 0.670 0.961 0.316 1.947 6 0.668 0.960 0.317 1.945 7 0.672 0.961 0.304 1.937 8 0.686 0.978 0.206 1.871 9 0.153 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.152 0.001 0.000 0.153 12 0.152 0.001 0.000 0.153 13 0.152 0.001 0.000 0.153 14 0.153 0.001 0.000 0.153 15 0.152 0.001 0.000 0.152 16 0.150 0.001 0.000 0.151 17 0.150 0.001 0.000 0.151 18 0.155 0.006 0.000 0.161 -------------------------------------------------- tot 9.16 15.79 1.17 26.11 total amount of memory used by VASP MPI-rank0 218263. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1513. kBytes fftplans : 34720. kBytes grid : 70000. kBytes one-center: 55. kBytes wavefun : 81975. kBytes General timing and accounting informations for this job: ======================================================== Total CPU time used (sec): 163.561 User time (sec): 162.645 System time (sec): 0.916 Elapsed time (sec): 164.037 Maximum memory used (kb): 888948. Average memory used (kb): N/A Minor page faults: 136635 Major page faults: 0 Voluntary context switches: 5281