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 20:46:44 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 1.64 2 0.561 0.462 0.382- 8 1.66 6 1.69 3 0.332 0.364 0.668- 5 1.65 7 1.68 4 0.326 0.631 0.575- 7 1.78 5 0.331 0.230 0.571- 9 1.47 10 1.47 1 1.64 3 1.65 6 0.603 0.310 0.440- 11 1.48 12 1.49 1 1.62 2 1.69 7 0.277 0.518 0.704- 14 1.49 13 1.49 3 1.68 4 1.78 8 0.514 0.618 0.414- 17 1.46 16 1.54 2 1.66 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 0.128 0.509 0.707- 7 1.49 14 0.344 0.552 0.832- 7 1.49 15 0.354 0.791 0.380- 16 0.554 0.693 0.285- 8 1.54 17 0.586 0.679 0.525- 8 1.46 18 0.323 0.771 0.541- 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) 0.469768120 0.229815380 0.483430500 0.560919010 0.462479220 0.381540070 0.332016950 0.363895260 0.667806030 0.325712950 0.631372400 0.575497360 0.331358370 0.229997600 0.570603400 0.603259560 0.309705610 0.439720840 0.276540310 0.517812690 0.703992050 0.513793450 0.618432880 0.413698260 0.330321310 0.115490240 0.662390430 0.215747500 0.234890570 0.479471280 0.667040220 0.237359070 0.327380520 0.694893710 0.328070040 0.555150280 0.127645840 0.508696270 0.707166260 0.344258880 0.551532740 0.831798120 0.353737660 0.790522010 0.380107170 0.554064270 0.693184200 0.285118280 0.585951470 0.678615080 0.525171380 0.323056550 0.770646670 0.541015780 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) 0.46976812 0.22981538 0.48343050 0.56091901 0.46247922 0.38154007 0.33201695 0.36389526 0.66780603 0.32571295 0.63137240 0.57549736 0.33135837 0.22999760 0.57060340 0.60325956 0.30970561 0.43972084 0.27654031 0.51781269 0.70399205 0.51379345 0.61843288 0.41369826 0.33032131 0.11549024 0.66239043 0.21574750 0.23489057 0.47947128 0.66704022 0.23735907 0.32738052 0.69489371 0.32807004 0.55515028 0.12764584 0.50869627 0.70716626 0.34425888 0.55153274 0.83179812 0.35373766 0.79052201 0.38010717 0.55406427 0.69318420 0.28511828 0.58595147 0.67861508 0.52517138 0.32305655 0.77064667 0.54101578 position of ions in cartesian coordinates (Angst): 4.69768120 2.29815380 4.83430500 5.60919010 4.62479220 3.81540070 3.32016950 3.63895260 6.67806030 3.25712950 6.31372400 5.75497360 3.31358370 2.29997600 5.70603400 6.03259560 3.09705610 4.39720840 2.76540310 5.17812690 7.03992050 5.13793450 6.18432880 4.13698260 3.30321310 1.15490240 6.62390430 2.15747500 2.34890570 4.79471280 6.67040220 2.37359070 3.27380520 6.94893710 3.28070040 5.55150280 1.27645840 5.08696270 7.07166260 3.44258880 5.51532740 8.31798120 3.53737660 7.90522010 3.80107170 5.54064270 6.93184200 2.85118280 5.85951470 6.78615080 5.25171380 3.23056550 7.70646670 5.41015780 -------------------------------------------------------------------------------------------------------- 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 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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 1342 Maximum index for augmentation-charges 4055 (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) : 0.3588419E+03 (-0.1416640E+04) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.58949283 -Hartree energ DENC = -2703.91377602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.75561201 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.02772934 eigenvalues EBANDS = -256.28649140 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 358.84192607 eV energy without entropy = 358.86965541 energy(sigma->0) = 358.85116918 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 863 total energy-change (2. order) :-0.3525210E+03 (-0.3404927E+03) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.58949283 -Hartree energ DENC = -2703.91377602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.75561201 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00297232 eigenvalues EBANDS = -608.83821775 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 6.32090139 eV energy without entropy = 6.31792907 energy(sigma->0) = 6.31991061 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.9650973E+02 (-0.9583596E+02) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.58949283 -Hartree energ DENC = -2703.91377602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.75561201 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01301770 eigenvalues EBANDS = -705.35798846 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.18882395 eV energy without entropy = -90.20184164 energy(sigma->0) = -90.19316318 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.4812699E+01 (-0.4789886E+01) number of electron 50.0000000 magnetization augmentation part 50.0000000 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.58949283 -Hartree energ DENC = -2703.91377602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.75561201 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160568 eigenvalues EBANDS = -710.16927499 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.00152249 eV energy without entropy = -95.01312817 energy(sigma->0) = -95.00539105 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.1094579E+00 (-0.1094038E+00) number of electron 50.0000025 magnetization augmentation part 2.6217455 magnetization Broyden mixing: rms(total) = 0.21314E+01 rms(broyden)= 0.21304E+01 rms(prec ) = 0.26552E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.58949283 -Hartree energ DENC = -2703.91377602 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.75561201 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160493 eigenvalues EBANDS = -710.27873210 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.11098036 eV energy without entropy = -95.12258529 energy(sigma->0) = -95.11484867 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 717 total energy-change (2. order) : 0.8168469E+01 (-0.3144492E+01) number of electron 50.0000020 magnetization augmentation part 1.9789181 magnetization Broyden mixing: rms(total) = 0.11235E+01 rms(broyden)= 0.11230E+01 rms(prec ) = 0.12583E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0562 1.0562 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.58949283 -Hartree energ DENC = -2802.63804361 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 101.18130705 PAW double counting = 2950.21805551 -2888.44889667 entropy T*S EENTRO = 0.01165476 eigenvalues EBANDS = -608.49123197 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.94251090 eV energy without entropy = -86.95416566 energy(sigma->0) = -86.94639582 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.7421378E+00 (-0.2051790E+00) number of electron 50.0000017 magnetization augmentation part 1.9553054 magnetization Broyden mixing: rms(total) = 0.48964E+00 rms(broyden)= 0.48957E+00 rms(prec ) = 0.59910E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2253 0.9748 1.4758 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.58949283 -Hartree energ DENC = -2815.62433618 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.44717132 PAW double counting = 4184.85584630 -4123.02692196 entropy T*S EENTRO = 0.01167877 eigenvalues EBANDS = -596.08845534 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.20037306 eV energy without entropy = -86.21205184 energy(sigma->0) = -86.20426599 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3727692E+00 (-0.6674982E-01) number of electron 50.0000018 magnetization augmentation part 1.9567001 magnetization Broyden mixing: rms(total) = 0.17470E+00 rms(broyden)= 0.17468E+00 rms(prec ) = 0.23294E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3757 2.0358 1.0456 1.0456 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.58949283 -Hartree energ DENC = -2832.68040043 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.76979126 PAW double counting = 4901.01160595 -4839.19330886 entropy T*S EENTRO = 0.01168120 eigenvalues EBANDS = -579.97161697 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.82760383 eV energy without entropy = -85.83928503 energy(sigma->0) = -85.83149756 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7061009E-01 (-0.1586930E-01) number of electron 50.0000019 magnetization augmentation part 1.9594654 magnetization Broyden mixing: rms(total) = 0.59016E-01 rms(broyden)= 0.58988E-01 rms(prec ) = 0.99635E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4656 2.2997 1.0403 1.0403 1.4824 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.58949283 -Hartree energ DENC = -2845.81945063 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.59335788 PAW double counting = 5131.02789145 -5069.23769744 entropy T*S EENTRO = 0.01168887 eigenvalues EBANDS = -567.55742788 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.75699373 eV energy without entropy = -85.76868261 energy(sigma->0) = -85.76089002 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1131583E-01 (-0.5557217E-02) number of electron 50.0000019 magnetization augmentation part 1.9555641 magnetization Broyden mixing: rms(total) = 0.36757E-01 rms(broyden)= 0.36733E-01 rms(prec ) = 0.64737E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3217 2.2801 1.5716 0.9639 0.9639 0.8292 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.58949283 -Hartree energ DENC = -2853.56433882 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.94388893 PAW double counting = 5159.54541217 -5097.77262391 entropy T*S EENTRO = 0.01169772 eigenvalues EBANDS = -560.13435804 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.74567791 eV energy without entropy = -85.75737563 energy(sigma->0) = -85.74957715 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 656 total energy-change (2. order) : 0.4699244E-03 (-0.1024578E-02) number of electron 50.0000019 magnetization augmentation part 1.9510426 magnetization Broyden mixing: rms(total) = 0.20911E-01 rms(broyden)= 0.20902E-01 rms(prec ) = 0.45906E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4513 2.5089 2.2527 0.8840 0.8840 1.0891 1.0891 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.58949283 -Hartree energ DENC = -2854.59625473 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.95312454 PAW double counting = 5142.94831804 -5081.16803905 entropy T*S EENTRO = 0.01169608 eigenvalues EBANDS = -559.11869689 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.74520798 eV energy without entropy = -85.75690406 energy(sigma->0) = -85.74910668 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 599 total energy-change (2. order) :-0.3840810E-02 (-0.1473730E-02) number of electron 50.0000019 magnetization augmentation part 1.9577690 magnetization Broyden mixing: rms(total) = 0.19132E-01 rms(broyden)= 0.19118E-01 rms(prec ) = 0.32065E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3921 2.4467 2.4467 1.1019 0.9429 0.9429 0.9318 0.9318 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.58949283 -Hartree energ DENC = -2857.82952449 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.01597510 PAW double counting = 5102.71271737 -5040.90605774 entropy T*S EENTRO = 0.01169523 eigenvalues EBANDS = -555.97849829 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.74904879 eV energy without entropy = -85.76074403 energy(sigma->0) = -85.75294721 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 792 total energy-change (2. order) :-0.2367522E-02 (-0.3276999E-03) number of electron 50.0000019 magnetization augmentation part 1.9542547 magnetization Broyden mixing: rms(total) = 0.77875E-02 rms(broyden)= 0.77819E-02 rms(prec ) = 0.18337E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5078 2.8292 2.5732 1.7627 1.1814 0.8953 0.8953 0.9629 0.9629 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.58949283 -Hartree energ DENC = -2859.31955832 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.05646801 PAW double counting = 5103.30516448 -5041.50248968 entropy T*S EENTRO = 0.01169707 eigenvalues EBANDS = -554.52734190 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.75141632 eV energy without entropy = -85.76311339 energy(sigma->0) = -85.75531534 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 627 total energy-change (2. order) :-0.3837356E-02 (-0.2268583E-03) number of electron 50.0000019 magnetization augmentation part 1.9543681 magnetization Broyden mixing: rms(total) = 0.69137E-02 rms(broyden)= 0.69096E-02 rms(prec ) = 0.11509E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.5400 3.6981 2.5117 1.9470 0.9153 0.9153 1.0649 1.0649 0.8711 0.8711 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.58949283 -Hartree energ DENC = -2861.00033533 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08250285 PAW double counting = 5103.67478984 -5041.86343921 entropy T*S EENTRO = 0.01169710 eigenvalues EBANDS = -552.88511295 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.75525367 eV energy without entropy = -85.76695077 energy(sigma->0) = -85.75915271 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) :-0.1355207E-02 (-0.2690748E-04) number of electron 50.0000019 magnetization augmentation part 1.9540012 magnetization Broyden mixing: rms(total) = 0.39708E-02 rms(broyden)= 0.39700E-02 rms(prec ) = 0.71396E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6333 4.3727 2.6485 2.0210 1.3212 1.3212 0.9708 0.9708 0.9046 0.9046 0.8972 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.58949283 -Hartree energ DENC = -2861.49027079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08779985 PAW double counting = 5101.64378045 -5039.83309641 entropy T*S EENTRO = 0.01169713 eigenvalues EBANDS = -552.40116315 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.75660888 eV energy without entropy = -85.76830601 energy(sigma->0) = -85.76050792 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 706 total energy-change (2. order) :-0.2261460E-02 (-0.8324191E-04) number of electron 50.0000019 magnetization augmentation part 1.9542503 magnetization Broyden mixing: rms(total) = 0.40657E-02 rms(broyden)= 0.40618E-02 rms(prec ) = 0.57788E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6605 5.2721 2.6813 2.2936 1.3599 0.9876 0.9876 1.0048 1.0048 0.9064 0.9064 0.8609 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.58949283 -Hartree energ DENC = -2861.77873253 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08473555 PAW double counting = 5102.52910207 -5040.71959852 entropy T*S EENTRO = 0.01169707 eigenvalues EBANDS = -552.11071801 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.75887034 eV energy without entropy = -85.77056741 energy(sigma->0) = -85.76276936 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 872 total energy-change (2. order) :-0.4686571E-03 (-0.1148299E-04) number of electron 50.0000019 magnetization augmentation part 1.9543703 magnetization Broyden mixing: rms(total) = 0.23877E-02 rms(broyden)= 0.23875E-02 rms(prec ) = 0.35534E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7307 6.0666 2.6972 2.4145 1.8092 1.0368 1.0368 0.9603 0.9603 1.1241 0.9116 0.9116 0.8389 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.58949283 -Hartree energ DENC = -2861.82762013 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08418173 PAW double counting = 5103.97993637 -5042.16976403 entropy T*S EENTRO = 0.01169703 eigenvalues EBANDS = -552.06241400 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.75933900 eV energy without entropy = -85.77103602 energy(sigma->0) = -85.76323801 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 658 total energy-change (2. order) :-0.7126977E-03 (-0.1469530E-04) number of electron 50.0000019 magnetization augmentation part 1.9546375 magnetization Broyden mixing: rms(total) = 0.90046E-03 rms(broyden)= 0.89799E-03 rms(prec ) = 0.15991E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7991 6.8253 3.0005 2.4585 2.0009 1.4074 1.0127 1.0127 0.9377 0.9377 1.0278 1.0278 0.8697 0.8697 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.58949283 -Hartree energ DENC = -2861.83892164 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.08127337 PAW double counting = 5103.84176391 -5042.03122925 entropy T*S EENTRO = 0.01169704 eigenvalues EBANDS = -552.04927915 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.76005169 eV energy without entropy = -85.77174873 energy(sigma->0) = -85.76395071 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 669 total energy-change (2. order) :-0.4374908E-03 (-0.6464765E-05) number of electron 50.0000019 magnetization augmentation part 1.9545409 magnetization Broyden mixing: rms(total) = 0.14802E-02 rms(broyden)= 0.14797E-02 rms(prec ) = 0.19351E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8216 7.1337 3.3806 2.4178 2.2265 1.0410 1.0410 1.4749 0.9597 0.9597 1.2343 1.0409 0.8926 0.8926 0.8064 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.58949283 -Hartree energ DENC = -2861.80294600 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07903139 PAW double counting = 5104.62830225 -5042.81741815 entropy T*S EENTRO = 0.01169701 eigenvalues EBANDS = -552.08379971 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.76048918 eV energy without entropy = -85.77218620 energy(sigma->0) = -85.76438819 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.1226308E-03 (-0.1295530E-05) number of electron 50.0000019 magnetization augmentation part 1.9545363 magnetization Broyden mixing: rms(total) = 0.75132E-03 rms(broyden)= 0.75124E-03 rms(prec ) = 0.98714E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8196 7.2841 3.5886 2.3981 2.3981 1.6180 1.1250 1.1250 0.9743 0.9743 1.0752 1.0752 0.8707 0.8707 0.9584 0.9584 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.58949283 -Hartree energ DENC = -2861.80259282 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07878282 PAW double counting = 5104.47124671 -5042.66030742 entropy T*S EENTRO = 0.01169700 eigenvalues EBANDS = -552.08408214 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.76061181 eV energy without entropy = -85.77230882 energy(sigma->0) = -85.76451082 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 623 total energy-change (2. order) :-0.5730697E-04 (-0.4714650E-05) number of electron 50.0000019 magnetization augmentation part 1.9544472 magnetization Broyden mixing: rms(total) = 0.89512E-03 rms(broyden)= 0.89403E-03 rms(prec ) = 0.11414E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8428 7.3953 4.0760 2.6629 2.3151 1.7268 1.2595 1.2595 1.0492 1.0492 0.9824 0.9824 1.1294 0.9480 0.9480 0.8504 0.8504 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.58949283 -Hartree energ DENC = -2861.80768425 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07920645 PAW double counting = 5104.26507415 -5042.45434667 entropy T*S EENTRO = 0.01169704 eigenvalues EBANDS = -552.07925986 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.76066912 eV energy without entropy = -85.77236616 energy(sigma->0) = -85.76456813 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 536 total energy-change (2. order) :-0.1671454E-04 (-0.1220332E-05) number of electron 50.0000019 magnetization augmentation part 1.9545087 magnetization Broyden mixing: rms(total) = 0.14980E-03 rms(broyden)= 0.14889E-03 rms(prec ) = 0.21702E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8411 7.6879 4.4387 2.6189 2.3883 1.9215 1.1206 1.1206 1.3408 1.0415 1.0415 0.9719 0.9719 1.0009 1.0009 0.8536 0.8897 0.8897 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.58949283 -Hartree energ DENC = -2861.80705471 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07919386 PAW double counting = 5104.36058582 -5042.54982108 entropy T*S EENTRO = 0.01169705 eigenvalues EBANDS = -552.07993081 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.76068584 eV energy without entropy = -85.77238289 energy(sigma->0) = -85.76458485 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 410 total energy-change (2. order) :-0.1278837E-04 (-0.3321282E-06) number of electron 50.0000019 magnetization augmentation part 1.9544902 magnetization Broyden mixing: rms(total) = 0.15122E-03 rms(broyden)= 0.15117E-03 rms(prec ) = 0.20275E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8706 7.8210 4.8439 2.8954 2.3950 2.0698 1.7236 1.1518 1.1518 1.0473 1.0473 0.9717 0.9717 1.0201 1.0201 0.9157 0.9157 0.8541 0.8541 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.58949283 -Hartree energ DENC = -2861.80741443 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07932614 PAW double counting = 5104.28655545 -5042.47590355 entropy T*S EENTRO = 0.01169704 eigenvalues EBANDS = -552.07960331 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.76069862 eV energy without entropy = -85.77239567 energy(sigma->0) = -85.76459764 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 457 total energy-change (2. order) :-0.7437900E-05 (-0.2110725E-06) number of electron 50.0000019 magnetization augmentation part 1.9544902 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 887.58949283 -Hartree energ DENC = -2861.80758837 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.07937666 PAW double counting = 5104.17242513 -5042.36184292 entropy T*S EENTRO = 0.01169704 eigenvalues EBANDS = -552.07941763 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -85.76070606 eV energy without entropy = -85.77240310 energy(sigma->0) = -85.76460508 -------------------------------------------------------------------------------------------------------- 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 -79.9327 2 -80.1344 3 -79.5852 4 -79.0073 5 -93.1907 6 -93.4249 7 -93.1841 8 -93.9763 9 -39.8387 10 -39.8681 11 -39.9647 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------------------------------------------------------------------------------------- Total -5.7272851 -14.0367748 -8.8032954 2.8393202 2.4854875 2.6735768 in kB -9.1761264 -22.4894023 -14.1044403 4.5490945 3.9821918 4.2835442 external PRESSURE = -15.2566563 kB Pullay stress = 0.0000000 kB VOLUME and BASIS-vectors are now : ----------------------------------------------------------------------------- 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 FORCES acting on ions electron-ion (+dipol) ewald-force non-local-force convergence-correction 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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 1.235 2.991 0.005 4.230 2 1.240 2.936 0.005 4.180 3 1.235 2.957 0.004 4.197 4 1.272 2.763 0.003 4.038 5 0.675 0.962 0.306 1.944 6 0.674 0.951 0.298 1.924 7 0.675 0.897 0.241 1.812 8 0.686 0.826 0.180 1.692 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 0.151 0.001 0.000 0.151 14 0.151 0.001 0.000 0.152 15 0.113 0.000 0.000 0.113 16 0.143 0.001 0.000 0.143 17 0.153 0.001 0.000 0.153 18 0.084 0.001 0.000 0.085 -------------------------------------------------- tot 9.10 15.29 1.04 25.43 total amount of memory used by VASP MPI-rank0 218266. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1516. 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): 165.858 User time (sec): 165.063 System time (sec): 0.796 Elapsed time (sec): 166.005 Maximum memory used (kb): 882240. Average memory used (kb): N/A Minor page faults: 126580 Major page faults: 0 Voluntary context switches: 2532