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 20:49:37 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 0.470 0.230 0.483- 6 1.62 5 1.63 2 0.561 0.462 0.382- 8 1.67 6 1.68 3 0.332 0.365 0.668- 7 1.66 5 1.68 4 0.326 0.631 0.576- 7 1.77 5 0.331 0.229 0.570- 9 1.47 10 1.47 1 1.63 3 1.68 6 0.603 0.310 0.440- 11 1.48 12 1.49 1 1.62 2 1.68 7 0.277 0.518 0.703- 14 1.50 13 1.50 3 1.66 4 1.77 8 0.514 0.619 0.413- 17 1.46 16 1.53 2 1.67 9 0.330 0.115 0.662- 5 1.47 10 0.216 0.235 0.479- 5 1.47 11 0.667 0.237 0.327- 6 1.48 12 0.695 0.328 0.555- 6 1.49 13 0.127 0.509 0.707- 7 1.50 14 0.344 0.552 0.832- 7 1.50 15 0.354 0.790 0.381- 16 0.554 0.693 0.285- 8 1.53 17 0.586 0.679 0.526- 8 1.46 18 0.323 0.770 0.540- 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) 0.469575180 0.229604840 0.483459650 0.560714220 0.462174240 0.381769140 0.331769640 0.365307920 0.668485540 0.325849380 0.631347160 0.575681600 0.331397510 0.229459250 0.570281600 0.603286860 0.310073540 0.439561210 0.277250040 0.517927530 0.702568200 0.513571810 0.619287610 0.413427180 0.330344690 0.115334430 0.662410710 0.215702770 0.234827090 0.479417490 0.667055470 0.237360030 0.327341220 0.694941310 0.328069660 0.555186380 0.127453410 0.508750960 0.707230680 0.344285350 0.551611970 0.832036270 0.353774210 0.790362390 0.380925780 0.553801730 0.692862200 0.285343240 0.586128280 0.678643730 0.525521230 0.323184280 0.769513400 0.540410900 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) 0.46957518 0.22960484 0.48345965 0.56071422 0.46217424 0.38176914 0.33176964 0.36530792 0.66848554 0.32584938 0.63134716 0.57568160 0.33139751 0.22945925 0.57028160 0.60328686 0.31007354 0.43956121 0.27725004 0.51792753 0.70256820 0.51357181 0.61928761 0.41342718 0.33034469 0.11533443 0.66241071 0.21570277 0.23482709 0.47941749 0.66705547 0.23736003 0.32734122 0.69494131 0.32806966 0.55518638 0.12745341 0.50875096 0.70723068 0.34428535 0.55161197 0.83203627 0.35377421 0.79036239 0.38092578 0.55380173 0.69286220 0.28534324 0.58612828 0.67864373 0.52552123 0.32318428 0.76951340 0.54041090 position of ions in cartesian coordinates (Angst): 4.69575180 2.29604840 4.83459650 5.60714220 4.62174240 3.81769140 3.31769640 3.65307920 6.68485540 3.25849380 6.31347160 5.75681600 3.31397510 2.29459250 5.70281600 6.03286860 3.10073540 4.39561210 2.77250040 5.17927530 7.02568200 5.13571810 6.19287610 4.13427180 3.30344690 1.15334430 6.62410710 2.15702770 2.34827090 4.79417490 6.67055470 2.37360030 3.27341220 6.94941310 3.28069660 5.55186380 1.27453410 5.08750960 7.07230680 3.44285350 5.51611970 8.32036270 3.53774210 7.90362390 3.80925780 5.53801730 6.92862200 2.85343240 5.86128280 6.78643730 5.25521230 3.23184280 7.69513400 5.40410900 -------------------------------------------------------------------------------------------------------- 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 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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 1346 Maximum index for augmentation-charges 4063 (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) : 0.3588755E+03 (-0.1416699E+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 = 888.79294757 -Hartree energ DENC = -2705.07171543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.77204687 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.02715187 eigenvalues EBANDS = -256.31546482 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 358.87548032 eV energy without entropy = 358.90263218 energy(sigma->0) = 358.88453094 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 863 total energy-change (2. order) :-0.3526120E+03 (-0.3406350E+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 = 888.79294757 -Hartree energ DENC = -2705.07171543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.77204687 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00296511 eigenvalues EBANDS = -608.95757075 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6.26349136 eV energy without entropy = 6.26052625 energy(sigma->0) = 6.26250299 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.9655657E+02 (-0.9589017E+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 = 888.79294757 -Hartree energ DENC = -2705.07171543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.77204687 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01301982 eigenvalues EBANDS = -705.52419911 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.29308229 eV energy without entropy = -90.30610211 energy(sigma->0) = -90.29742223 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4804901E+01 (-0.4782889E+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 = 888.79294757 -Hartree energ DENC = -2705.07171543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.77204687 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160551 eigenvalues EBANDS = -710.32768546 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.09798295 eV energy without entropy = -95.10958846 energy(sigma->0) = -95.10185146 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1098081E+00 (-0.1097502E+00) number of electron 50.0000039 magnetization augmentation part 2.6231898 magnetization Broyden mixing: rms(total) = 0.21293E+01 rms(broyden)= 0.21283E+01 rms(prec ) = 0.26529E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.79294757 -Hartree energ DENC = -2705.07171543 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.77204687 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160418 eigenvalues EBANDS = -710.43749226 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.20779108 eV energy without entropy = -95.21939526 energy(sigma->0) = -95.21165914 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 701 total energy-change (2. order) : 0.8170976E+01 (-0.3146219E+01) number of electron 50.0000032 magnetization augmentation part 1.9821919 magnetization Broyden mixing: rms(total) = 0.11206E+01 rms(broyden)= 0.11200E+01 rms(prec ) = 0.12544E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0575 1.0575 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.79294757 -Hartree energ DENC = -2803.76488145 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 101.19739230 PAW double counting = 2948.82159892 -2887.05221092 entropy T*S EENTRO = 0.01164984 eigenvalues EBANDS = -608.67846208 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.03681463 eV energy without entropy = -87.04846446 energy(sigma->0) = -87.04069790 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7365228E+00 (-0.2003994E+00) number of electron 50.0000028 magnetization augmentation part 1.9561075 magnetization Broyden mixing: rms(total) = 0.48841E+00 rms(broyden)= 0.48834E+00 rms(prec ) = 0.59724E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2261 0.9806 1.4716 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.79294757 -Hartree energ DENC = -2816.91470713 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.47275979 PAW double counting = 4183.50190383 -4121.67423609 entropy T*S EENTRO = 0.01167263 eigenvalues EBANDS = -596.12578363 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.30029184 eV energy without entropy = -86.31196447 energy(sigma->0) = -86.30418271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3700596E+00 (-0.6652385E-01) number of electron 50.0000030 magnetization augmentation part 1.9593438 magnetization Broyden mixing: rms(total) = 0.17364E+00 rms(broyden)= 0.17362E+00 rms(prec ) = 0.23173E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3838 2.0507 1.0503 1.0503 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.79294757 -Hartree energ DENC = -2833.75687130 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.78665450 PAW double counting = 4894.90505525 -4833.08572821 entropy T*S EENTRO = 0.01167469 eigenvalues EBANDS = -580.21911596 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.93023227 eV energy without entropy = -85.94190696 energy(sigma->0) = -85.93412383 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7034951E-01 (-0.1602939E-01) number of electron 50.0000031 magnetization augmentation part 1.9612285 magnetization Broyden mixing: rms(total) = 0.58353E-01 rms(broyden)= 0.58324E-01 rms(prec ) = 0.98271E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4667 2.2885 1.0388 1.0388 1.5008 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.79294757 -Hartree energ DENC = -2847.11353888 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.62249234 PAW double counting = 5125.10294365 -5063.31421315 entropy T*S EENTRO = 0.01168181 eigenvalues EBANDS = -567.59734729 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.85988275 eV energy without entropy = -85.87156456 energy(sigma->0) = -85.86377669 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.1055114E-01 (-0.5332427E-02) number of electron 50.0000030 magnetization augmentation part 1.9579795 magnetization Broyden mixing: rms(total) = 0.35923E-01 rms(broyden)= 0.35899E-01 rms(prec ) = 0.63727E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3269 2.2837 1.5821 0.9701 0.9701 0.8285 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.79294757 -Hartree energ DENC = -2854.60662676 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.95861300 PAW double counting = 5149.58143416 -5087.80879068 entropy T*S EENTRO = 0.01169008 eigenvalues EBANDS = -560.41375018 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.84933161 eV energy without entropy = -85.86102169 energy(sigma->0) = -85.85322830 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 712 total energy-change (2. order) : 0.4791915E-03 (-0.1015379E-02) number of electron 50.0000031 magnetization augmentation part 1.9532931 magnetization Broyden mixing: rms(total) = 0.21017E-01 rms(broyden)= 0.21008E-01 rms(prec ) = 0.45588E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4476 2.5159 2.2295 0.8842 0.8842 1.0860 1.0860 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.79294757 -Hartree energ DENC = -2855.70253997 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.97422097 PAW double counting = 5135.56270520 -5073.78375197 entropy T*S EENTRO = 0.01168873 eigenvalues EBANDS = -559.33927414 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.84885242 eV energy without entropy = -85.86054115 energy(sigma->0) = -85.85274866 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 602 total energy-change (2. order) :-0.3687044E-02 (-0.1269558E-02) number of electron 50.0000031 magnetization augmentation part 1.9596399 magnetization Broyden mixing: rms(total) = 0.17309E-01 rms(broyden)= 0.17296E-01 rms(prec ) = 0.30386E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4147 2.4679 2.4679 1.2095 0.9238 0.9238 0.9552 0.9552 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.79294757 -Hartree energ DENC = -2858.80543478 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.03359188 PAW double counting = 5095.86589103 -5034.06091195 entropy T*S EENTRO = 0.01168789 eigenvalues EBANDS = -556.32546230 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.85253946 eV energy without entropy = -85.86422735 energy(sigma->0) = -85.85643543 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 708 total energy-change (2. order) :-0.2876372E-02 (-0.3077210E-03) number of electron 50.0000031 magnetization augmentation part 1.9565844 magnetization Broyden mixing: rms(total) = 0.73296E-02 rms(broyden)= 0.73246E-02 rms(prec ) = 0.17169E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5311 3.0401 2.4992 1.8550 1.1131 0.8973 0.8973 0.9735 0.9735 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.79294757 -Hartree energ DENC = -2860.52938738 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07770987 PAW double counting = 5094.11019026 -5032.30788572 entropy T*S EENTRO = 0.01168970 eigenvalues EBANDS = -554.64583133 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.85541584 eV energy without entropy = -85.86710554 energy(sigma->0) = -85.85931240 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 628 total energy-change (2. order) :-0.3476346E-02 (-0.1865234E-03) number of electron 50.0000031 magnetization augmentation part 1.9561254 magnetization Broyden mixing: rms(total) = 0.63759E-02 rms(broyden)= 0.63731E-02 rms(prec ) = 0.10819E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5515 3.7208 2.5422 1.9523 0.9315 0.9315 1.0652 1.0652 0.8774 0.8774 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.79294757 -Hartree energ DENC = -2862.11003707 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10349691 PAW double counting = 5096.93314413 -5035.12397908 entropy T*S EENTRO = 0.01168972 eigenvalues EBANDS = -553.10130556 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.85889218 eV energy without entropy = -85.87058190 energy(sigma->0) = -85.86278875 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.1497183E-02 (-0.3379713E-04) number of electron 50.0000031 magnetization augmentation part 1.9563283 magnetization Broyden mixing: rms(total) = 0.32073E-02 rms(broyden)= 0.32057E-02 rms(prec ) = 0.62719E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6486 4.4446 2.6712 2.0439 1.3311 1.3311 0.9663 0.9663 0.9133 0.9133 0.9044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.79294757 -Hartree energ DENC = -2862.48263147 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10221710 PAW double counting = 5093.36393335 -5031.55393812 entropy T*S EENTRO = 0.01168951 eigenvalues EBANDS = -552.72975851 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.86038937 eV energy without entropy = -85.87207887 energy(sigma->0) = -85.86428587 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) :-0.2120272E-02 (-0.5184066E-04) number of electron 50.0000031 magnetization augmentation part 1.9567775 magnetization Broyden mixing: rms(total) = 0.32744E-02 rms(broyden)= 0.32719E-02 rms(prec ) = 0.48233E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6921 5.4390 2.7455 2.3047 1.4332 0.9699 0.9699 1.0091 1.0091 0.9383 0.8972 0.8972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.79294757 -Hartree energ DENC = -2862.73656392 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09932881 PAW double counting = 5094.92523241 -5033.11597376 entropy T*S EENTRO = 0.01168948 eigenvalues EBANDS = -552.47432143 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.86250964 eV energy without entropy = -85.87419912 energy(sigma->0) = -85.86640613 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 784 total energy-change (2. order) :-0.4927656E-03 (-0.6946889E-05) number of electron 50.0000031 magnetization augmentation part 1.9566503 magnetization Broyden mixing: rms(total) = 0.19355E-02 rms(broyden)= 0.19352E-02 rms(prec ) = 0.29944E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7566 6.1944 2.7836 2.3459 1.8271 1.0939 1.0939 0.9803 0.9803 1.1172 0.9084 0.9084 0.8458 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.79294757 -Hartree energ DENC = -2862.82192337 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.10034878 PAW double counting = 5096.66526100 -5034.85609189 entropy T*S EENTRO = 0.01168955 eigenvalues EBANDS = -552.39038523 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.86300240 eV energy without entropy = -85.87469195 energy(sigma->0) = -85.86689892 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 706 total energy-change (2. order) :-0.6473756E-03 (-0.1456959E-04) number of electron 50.0000031 magnetization augmentation part 1.9567834 magnetization Broyden mixing: rms(total) = 0.11174E-02 rms(broyden)= 0.11153E-02 rms(prec ) = 0.17818E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7864 6.7194 2.8983 2.5855 1.9705 1.0259 1.0259 1.2486 0.9584 0.9584 1.0309 1.0309 0.8854 0.8854 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.79294757 -Hartree energ DENC = -2862.81764736 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09749071 PAW double counting = 5096.26133911 -5034.45180452 entropy T*S EENTRO = 0.01168955 eigenvalues EBANDS = -552.39281604 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.86364978 eV energy without entropy = -85.87533933 energy(sigma->0) = -85.86754630 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 605 total energy-change (2. order) :-0.3623749E-03 (-0.3230006E-05) number of electron 50.0000031 magnetization augmentation part 1.9566982 magnetization Broyden mixing: rms(total) = 0.94826E-03 rms(broyden)= 0.94812E-03 rms(prec ) = 0.12940E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8304 7.1508 3.3948 2.4577 2.2617 1.5569 1.0463 1.0463 0.9661 0.9661 1.1665 0.8954 0.8954 0.9642 0.8577 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.79294757 -Hartree energ DENC = -2862.81560709 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09694953 PAW double counting = 5097.15013982 -5035.34076984 entropy T*S EENTRO = 0.01168955 eigenvalues EBANDS = -552.39451289 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.86401215 eV energy without entropy = -85.87570171 energy(sigma->0) = -85.86790867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 616 total energy-change (2. order) :-0.1238100E-03 (-0.2468197E-05) number of electron 50.0000031 magnetization augmentation part 1.9565952 magnetization Broyden mixing: rms(total) = 0.46217E-03 rms(broyden)= 0.46148E-03 rms(prec ) = 0.63774E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8416 7.2617 3.7189 2.5621 2.3470 1.6291 1.0396 1.0396 1.1906 1.1906 0.9762 0.9762 0.9957 0.9045 0.9045 0.8878 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.79294757 -Hartree energ DENC = -2862.80487762 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09618552 PAW double counting = 5097.05058342 -5035.24112604 entropy T*S EENTRO = 0.01168954 eigenvalues EBANDS = -552.40468954 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.86413596 eV energy without entropy = -85.87582550 energy(sigma->0) = -85.86803248 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 447 total energy-change (2. order) :-0.5669680E-04 (-0.7407594E-06) number of electron 50.0000031 magnetization augmentation part 1.9566406 magnetization Broyden mixing: rms(total) = 0.21333E-03 rms(broyden)= 0.21301E-03 rms(prec ) = 0.31638E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8847 7.6316 4.4233 2.6621 2.4071 1.8509 1.0535 1.0535 0.9738 0.9738 1.1855 1.1855 1.1967 0.9194 0.9194 0.8597 0.8597 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.79294757 -Hartree energ DENC = -2862.79843895 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09598322 PAW double counting = 5096.56061955 -5034.75115431 entropy T*S EENTRO = 0.01168957 eigenvalues EBANDS = -552.41099049 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.86419266 eV energy without entropy = -85.87588223 energy(sigma->0) = -85.86808918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 464 total energy-change (2. order) :-0.2188386E-04 (-0.3820051E-06) number of electron 50.0000031 magnetization augmentation part 1.9566440 magnetization Broyden mixing: rms(total) = 0.21350E-03 rms(broyden)= 0.21340E-03 rms(prec ) = 0.28525E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8803 7.7134 4.7488 2.8032 2.4313 1.8783 1.5556 1.0142 1.0142 1.0831 1.0831 0.9758 0.9758 1.0199 1.0199 0.8951 0.8951 0.8586 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.79294757 -Hartree energ DENC = -2862.79885302 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09607145 PAW double counting = 5096.47112570 -5034.66163100 entropy T*S EENTRO = 0.01168957 eigenvalues EBANDS = -552.41071601 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.86421454 eV energy without entropy = -85.87590411 energy(sigma->0) = -85.86811107 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 458 total energy-change (2. order) :-0.8024653E-05 (-0.1172901E-06) number of electron 50.0000031 magnetization augmentation part 1.9566440 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 888.79294757 -Hartree energ DENC = -2862.79711452 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09603722 PAW double counting = 5096.48435639 -5034.67482424 entropy T*S EENTRO = 0.01168955 eigenvalues EBANDS = -552.41246573 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.86422257 eV energy without entropy = -85.87591212 energy(sigma->0) = -85.86811909 -------------------------------------------------------------------------------------------------------- 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 -79.9565 2 -80.1315 3 -79.5647 4 -79.0348 5 -93.2526 6 -93.4325 7 -93.0922 8 -94.0106 9 -39.9017 10 -39.9222 11 -39.9664 12 -39.9311 13 -39.6189 14 -39.5950 15 -38.3546 16 -39.7850 17 -40.1979 18 -40.9908 E-fermi : -4.5304 XC(G=0): -2.6881 alpha+bet : -1.5350 k-point 1 : 0.0000 0.0000 0.0000 band No. band energies occupation 1 -24.3667 2.00000 2 -23.8219 2.00000 3 -23.4135 2.00000 4 -21.8246 2.00000 5 -14.2592 2.00000 6 -13.2502 2.00000 7 -12.4152 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-.308E+02 0.193E+02 0.230E+02 0.766E-03 0.521E-03 0.227E-02 POSITION TOTAL-FORCE (eV/Angst) ----------------------------------------------------------------------------------- 4.69575 2.29605 4.83460 -0.084999 -0.385748 -0.101086 5.60714 4.62174 3.81769 -0.789000 0.511038 0.548637 3.31770 3.65308 6.68486 -0.051429 -0.159608 -0.552154 3.25849 6.31347 5.75682 0.277565 0.539210 0.061628 3.31398 2.29459 5.70282 0.025227 1.134474 0.819685 6.03287 3.10074 4.39561 -0.011377 0.726160 -0.249244 2.77250 5.17928 7.02568 0.545070 0.873389 -1.278190 5.13572 6.19288 4.13427 -0.171967 1.171930 -0.551007 3.30345 1.15334 6.62411 -0.008302 -0.348546 0.068506 2.15703 2.34827 4.79417 -0.191659 -0.070397 -0.194033 6.67055 2.37360 3.27341 0.013296 0.040585 -0.029177 6.94941 3.28070 5.55186 0.014208 0.008241 0.031935 1.27453 5.08751 7.07231 0.177064 0.228992 0.093999 3.44285 5.51612 8.32036 -0.224293 0.121365 -0.088221 3.53774 7.90362 3.80926 0.300453 -0.732006 1.595840 5.53802 6.92862 2.85343 -0.316990 -0.604742 0.372705 5.86128 6.78644 5.25521 0.178455 -0.036627 0.404119 3.23184 7.69513 5.40411 0.318677 -3.017707 -0.953942 ----------------------------------------------------------------------------------- total drift: 0.004981 -0.002251 -0.021493 -------------------------------------------------------------------------------------------------------- FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV) --------------------------------------------------- free energy TOTEN = -85.8642225694 eV energy without entropy= -85.8759121163 energy(sigma->0) = -85.86811909 -------------------------------------------------------------------------------------------------------- -------------------------------------------------------------------------------------------------------- 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 1.235 2.990 0.005 4.230 2 1.239 2.935 0.005 4.179 3 1.236 2.956 0.004 4.196 4 1.271 2.770 0.003 4.044 5 0.675 0.955 0.299 1.929 6 0.674 0.951 0.298 1.923 7 0.674 0.904 0.252 1.829 8 0.686 0.823 0.177 1.685 9 0.154 0.001 0.000 0.155 10 0.154 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 0.150 0.001 0.000 0.150 14 0.150 0.001 0.000 0.151 15 0.113 0.000 0.000 0.113 16 0.144 0.001 0.000 0.144 17 0.152 0.001 0.000 0.153 18 0.084 0.001 0.000 0.085 -------------------------------------------------- tot 9.09 15.29 1.04 25.43 total amount of memory used by VASP MPI-rank0 218268. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1518. 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): 165.463 User time (sec): 164.635 System time (sec): 0.828 Elapsed time (sec): 165.643 Maximum memory used (kb): 891344. Average memory used (kb): N/A Minor page faults: 168010 Major page faults: 0 Voluntary context switches: 4588