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 20:55:25 running on 1 total cores distrk: each k-point on 1 cores, 1 groups distr: one band on NCORE= 1 cores, 1 groups -------------------------------------------------------------------------------------------------------- INCAR: SYSTEM = No title PREC = Normal ENCUT = 400.000 IBRION = -1 NSW = 0 ISIF = 2 NELMIN = 2 EDIFF = 1.0e-05 EDIFFG = -0.02 VOSKOWN = 1 NBLOCK = 1 NWRITE = 1 NELM = 200 ALGO = Normal (blocked Davidson) ISPIN = 1 INIWAV = 1 ISTART = 0 ICHARG = 2 LWAVE = .FALSE. LCHARG = .FALSE. ADDGRID = .FALSE. ISMEAR = 1 SIGMA = 0.2 LREAL = Auto LSCALAPACK = .FALSE. RWIGS = 0.73 1.11 0.32 POTCAR: PAW_PBE O 08Apr2002 POTCAR: PAW_PBE Si 05Jan2001 POTCAR: PAW_PBE H 15Jun2001 POTCAR: PAW_PBE O 08Apr2002 local pseudopotential read in partial core-charges read in partial kinetic energy density read in kinetic energy density of atom read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE Si 05Jan2001 local pseudopotential read in partial core-charges read in partial kinetic energy density read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 4 number of lm-projection operators is LMMAX = 8 POTCAR: PAW_PBE H 15Jun2001 local pseudopotential read in atomic valenz-charges read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 0 read in real space projection operators read in non local Contribution for L= 1 read in real space projection operators read in PAW grid and wavefunctions read in number of l-projection operators is LMAX = 3 number of lm-projection operators is LMMAX = 5 Optimization of the real space projectors (new method) maximal supplied QI-value = 24.76 optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry Optimized for a Real-space Cutoff 1.38 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06 0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06 1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06 1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 19.84 optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry Optimized for a Real-space Cutoff 1.23 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07 0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07 1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06 1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06 Optimization of the real space projectors (new method) maximal supplied QI-value = 34.20 optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry Optimized for a Real-space Cutoff 1.26 Angstroem l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline) 0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06 0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06 1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06 PAW_PBE O 08Apr2002 : energy of atom 1 EATOM= -432.3788 kinetic energy error for atom= 0.1156 (will be added to EATOM!!) PAW_PBE Si 05Jan2001 : energy of atom 2 EATOM= -103.0669 kinetic energy error for atom= 0.0012 (will be added to EATOM!!) PAW_PBE H 15Jun2001 : energy of atom 3 EATOM= -12.4884 kinetic energy error for atom= 0.0098 (will be added to EATOM!!) POSCAR: No title positions in direct lattice No initial velocities read in exchange correlation table for LEXCH = 8 RHO(1)= 0.500 N(1) = 2000 RHO(2)= 100.500 N(2) = 4000 -------------------------------------------------------------------------------------------------------- ion position nearest neighbor table 1 0.469 0.229 0.483- 5 1.63 6 1.63 2 0.560 0.462 0.383- 6 1.67 8 1.69 3 0.331 0.368 0.670- 7 1.63 5 1.71 4 0.327 0.632 0.575- 7 1.74 5 0.331 0.229 0.570- 9 1.47 10 1.48 1 1.63 3 1.71 6 0.603 0.311 0.439- 11 1.48 12 1.49 1 1.63 2 1.67 7 0.279 0.519 0.699- 14 1.52 13 1.53 3 1.63 4 1.74 8 0.513 0.622 0.413- 17 1.47 16 1.51 2 1.69 9 0.330 0.115 0.663- 5 1.47 10 0.215 0.235 0.479- 5 1.48 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 1.53 14 0.344 0.552 0.833- 7 1.52 15 0.354 0.790 0.385- 16 0.553 0.692 0.285- 8 1.51 17 0.587 0.679 0.527- 8 1.47 18 0.324 0.765 0.538- 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) 0.469143610 0.228875060 0.483434930 0.559526400 0.461940430 0.382639440 0.331433110 0.367792370 0.669618380 0.326918720 0.632389160 0.575116970 0.331480690 0.228831840 0.570085190 0.603308220 0.311116240 0.439159110 0.278996580 0.519076140 0.698855050 0.512569720 0.621886550 0.413084640 0.330430470 0.114676760 0.662567870 0.215455850 0.234566410 0.479177760 0.667097000 0.237371810 0.327186290 0.695104310 0.328055250 0.555308470 0.126904160 0.509054540 0.707454330 0.344217530 0.551924400 0.832666320 0.353983340 0.789609240 0.384515080 0.552910890 0.691972480 0.285482340 0.586838040 0.678754130 0.526968560 0.323767500 0.764625160 0.537737280 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) 0.46914361 0.22887506 0.48343493 0.55952640 0.46194043 0.38263944 0.33143311 0.36779237 0.66961838 0.32691872 0.63238916 0.57511697 0.33148069 0.22883184 0.57008519 0.60330822 0.31111624 0.43915911 0.27899658 0.51907614 0.69885505 0.51256972 0.62188655 0.41308464 0.33043047 0.11467676 0.66256787 0.21545585 0.23456641 0.47917776 0.66709700 0.23737181 0.32718629 0.69510431 0.32805525 0.55530847 0.12690416 0.50905454 0.70745433 0.34421753 0.55192440 0.83266632 0.35398334 0.78960924 0.38451508 0.55291089 0.69197248 0.28548234 0.58683804 0.67875413 0.52696856 0.32376750 0.76462516 0.53773728 position of ions in cartesian coordinates (Angst): 4.69143610 2.28875060 4.83434930 5.59526400 4.61940430 3.82639440 3.31433110 3.67792370 6.69618380 3.26918720 6.32389160 5.75116970 3.31480690 2.28831840 5.70085190 6.03308220 3.11116240 4.39159110 2.78996580 5.19076140 6.98855050 5.12569720 6.21886550 4.13084640 3.30430470 1.14676760 6.62567870 2.15455850 2.34566410 4.79177760 6.67097000 2.37371810 3.27186290 6.95104310 3.28055250 5.55308470 1.26904160 5.09054540 7.07454330 3.44217530 5.51924400 8.32666320 3.53983340 7.89609240 3.84515080 5.52910890 6.91972480 2.85482340 5.86838040 6.78754130 5.26968560 3.23767500 7.64625160 5.37737280 -------------------------------------------------------------------------------------------------------- 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 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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 1352 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 : 632 total energy-change (2. order) : 0.3560883E+03 (-0.1419988E+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 = 892.76395877 -Hartree energ DENC = -2708.97337405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82550823 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = -0.01661776 eigenvalues EBANDS = -259.23598346 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 356.08830971 eV energy without entropy = 356.10492748 energy(sigma->0) = 356.09384897 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 2) --------------------------------------- eigenvalue-minimisations : 858 total energy-change (2. order) :-0.3501773E+03 (-0.3385471E+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 = 892.76395877 -Hartree energ DENC = -2708.97337405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82550823 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.00363265 eigenvalues EBANDS = -609.43355253 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = 5.91099107 eV energy without entropy = 5.90735842 energy(sigma->0) = 5.90978018 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 3) --------------------------------------- eigenvalue-minimisations : 704 total energy-change (2. order) :-0.9650734E+02 (-0.9587962E+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 = 892.76395877 -Hartree energ DENC = -2708.97337405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82550823 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01306058 eigenvalues EBANDS = -705.95032452 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -90.59635300 eV energy without entropy = -90.60941358 energy(sigma->0) = -90.60070653 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 4) --------------------------------------- eigenvalue-minimisations : 696 total energy-change (2. order) :-0.4765930E+01 (-0.4745461E+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 = 892.76395877 -Hartree energ DENC = -2708.97337405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82550823 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160387 eigenvalues EBANDS = -710.71479821 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.36228340 eV energy without entropy = -95.37388727 energy(sigma->0) = -95.36615136 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 5) --------------------------------------- eigenvalue-minimisations : 744 total energy-change (2. order) :-0.1098224E+00 (-0.1097611E+00) number of electron 50.0000079 magnetization augmentation part 2.6257074 magnetization Broyden mixing: rms(total) = 0.21213E+01 rms(broyden)= 0.21203E+01 rms(prec ) = 0.26428E+01 weight for this iteration 100.00 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.76395877 -Hartree energ DENC = -2708.97337405 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 94.82550823 PAW double counting = 1760.03338038 -1696.94371359 entropy T*S EENTRO = 0.01160235 eigenvalues EBANDS = -710.82461909 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -95.47210580 eV energy without entropy = -95.48370815 energy(sigma->0) = -95.47597325 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 6) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.8157352E+01 (-0.3137936E+01) number of electron 50.0000063 magnetization augmentation part 1.9930046 magnetization Broyden mixing: rms(total) = 0.11099E+01 rms(broyden)= 0.11094E+01 rms(prec ) = 0.12412E+01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.0659 1.0659 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.76395877 -Hartree energ DENC = -2807.21709875 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 101.23903181 PAW double counting = 2942.13861477 -2880.36228973 entropy T*S EENTRO = 0.01164202 eigenvalues EBANDS = -609.52376401 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -87.31475393 eV energy without entropy = -87.32639594 energy(sigma->0) = -87.31863460 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 7) --------------------------------------- eigenvalue-minimisations : 736 total energy-change (2. order) : 0.7193921E+00 (-0.1853882E+00) number of electron 50.0000060 magnetization augmentation part 1.9569270 magnetization Broyden mixing: rms(total) = 0.48288E+00 rms(broyden)= 0.48282E+00 rms(prec ) = 0.58938E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.2295 1.0059 1.4531 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.76395877 -Hartree energ DENC = -2821.16534053 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 102.56066954 PAW double counting = 4181.45334320 -4119.62612569 entropy T*S EENTRO = 0.01165729 eigenvalues EBANDS = -596.22867556 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.59536178 eV energy without entropy = -86.60701907 energy(sigma->0) = -86.59924754 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 8) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.3565227E+00 (-0.6702707E-01) number of electron 50.0000062 magnetization augmentation part 1.9663582 magnetization Broyden mixing: rms(total) = 0.17280E+00 rms(broyden)= 0.17278E+00 rms(prec ) = 0.23042E+00 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4126 2.1006 1.0685 1.0685 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.76395877 -Hartree energ DENC = -2837.14215839 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 103.83295740 PAW double counting = 4868.89521587 -4807.06651343 entropy T*S EENTRO = 0.01165807 eigenvalues EBANDS = -581.16910856 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.23883907 eV energy without entropy = -86.25049714 energy(sigma->0) = -86.24272509 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 9) --------------------------------------- eigenvalue-minimisations : 728 total energy-change (2. order) : 0.7111530E-01 (-0.1636190E-01) number of electron 50.0000063 magnetization augmentation part 1.9645380 magnetization Broyden mixing: rms(total) = 0.55519E-01 rms(broyden)= 0.55489E-01 rms(prec ) = 0.93596E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4261 2.2279 1.0232 1.0232 1.4299 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.76395877 -Hartree energ DENC = -2851.38044304 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.71634243 PAW double counting = 5096.91546907 -5035.12640466 entropy T*S EENTRO = 0.01166357 eigenvalues EBANDS = -567.70346110 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.16772377 eV energy without entropy = -86.17938733 energy(sigma->0) = -86.17161162 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 10) --------------------------------------- eigenvalue-minimisations : 856 total energy-change (2. order) : 0.8508954E-02 (-0.3415011E-02) number of electron 50.0000062 magnetization augmentation part 1.9634519 magnetization Broyden mixing: rms(total) = 0.28696E-01 rms(broyden)= 0.28679E-01 rms(prec ) = 0.58093E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.3521 2.2918 1.6193 0.9941 0.9941 0.8614 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.76395877 -Hartree energ DENC = -2857.16111862 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 104.96530945 PAW double counting = 5108.95332020 -5047.17207000 entropy T*S EENTRO = 0.01166921 eigenvalues EBANDS = -562.15543501 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.15921481 eV energy without entropy = -86.17088402 energy(sigma->0) = -86.16310455 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 11) --------------------------------------- eigenvalue-minimisations : 720 total energy-change (2. order) : 0.1868467E-03 (-0.7647799E-03) number of electron 50.0000062 magnetization augmentation part 1.9595445 magnetization Broyden mixing: rms(total) = 0.19033E-01 rms(broyden)= 0.19029E-01 rms(prec ) = 0.42917E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4486 2.4957 2.2119 0.9130 0.9130 1.0789 1.0789 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.76395877 -Hartree energ DENC = -2859.34839277 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.03276864 PAW double counting = 5101.13580473 -5039.35085869 entropy T*S EENTRO = 0.01166953 eigenvalues EBANDS = -560.03912938 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.15902797 eV energy without entropy = -86.17069750 energy(sigma->0) = -86.16291781 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 12) --------------------------------------- eigenvalue-minimisations : 608 total energy-change (2. order) :-0.3391643E-02 (-0.7732887E-03) number of electron 50.0000062 magnetization augmentation part 1.9635509 magnetization Broyden mixing: rms(total) = 0.12674E-01 rms(broyden)= 0.12666E-01 rms(prec ) = 0.26207E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.4791 2.5385 2.5385 1.3798 0.9442 0.9442 1.0044 1.0044 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.76395877 -Hartree energ DENC = -2862.27989050 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.09178614 PAW double counting = 5069.08783399 -5007.28185370 entropy T*S EENTRO = 0.01166902 eigenvalues EBANDS = -557.19107452 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.16241961 eV energy without entropy = -86.17408863 energy(sigma->0) = -86.16630928 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 13) --------------------------------------- eigenvalue-minimisations : 756 total energy-change (2. order) :-0.4013093E-02 (-0.1940798E-03) number of electron 50.0000062 magnetization augmentation part 1.9620332 magnetization Broyden mixing: rms(total) = 0.62715E-02 rms(broyden)= 0.62694E-02 rms(prec ) = 0.14469E-01 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6006 3.4158 2.5365 1.9347 1.0526 0.9402 0.9402 0.9923 0.9923 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.76395877 -Hartree energ DENC = -2864.27597571 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.13130611 PAW double counting = 5061.88530344 -5000.07637915 entropy T*S EENTRO = 0.01167017 eigenvalues EBANDS = -555.24146753 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.16643270 eV energy without entropy = -86.17810287 energy(sigma->0) = -86.17032276 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 14) --------------------------------------- eigenvalue-minimisations : 650 total energy-change (2. order) :-0.2687584E-02 (-0.9428064E-04) number of electron 50.0000062 magnetization augmentation part 1.9615212 magnetization Broyden mixing: rms(total) = 0.46769E-02 rms(broyden)= 0.46758E-02 rms(prec ) = 0.86909E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.6069 3.8555 2.5336 2.0065 0.9970 0.9970 1.1159 1.1159 0.9204 0.9204 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.76395877 -Hartree energ DENC = -2865.55283191 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.15317306 PAW double counting = 5064.74476172 -5002.93209953 entropy T*S EENTRO = 0.01167006 eigenvalues EBANDS = -553.99290366 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.16912029 eV energy without entropy = -86.18079034 energy(sigma->0) = -86.17301030 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 15) --------------------------------------- eigenvalue-minimisations : 685 total energy-change (2. order) :-0.2180934E-02 (-0.6897338E-04) number of electron 50.0000062 magnetization augmentation part 1.9621584 magnetization Broyden mixing: rms(total) = 0.41395E-02 rms(broyden)= 0.41364E-02 rms(prec ) = 0.65933E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7716 5.1768 2.6847 2.2421 1.4028 1.4028 0.9749 0.9749 0.9455 0.9558 0.9558 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.76395877 -Hartree energ DENC = -2865.85089688 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.14811783 PAW double counting = 5063.87179532 -5002.05817614 entropy T*S EENTRO = 0.01166974 eigenvalues EBANDS = -553.69292107 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.17130122 eV energy without entropy = -86.18297096 energy(sigma->0) = -86.17519113 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 16) --------------------------------------- eigenvalue-minimisations : 789 total energy-change (2. order) :-0.1384098E-02 (-0.3244591E-04) number of electron 50.0000062 magnetization augmentation part 1.9621965 magnetization Broyden mixing: rms(total) = 0.22606E-02 rms(broyden)= 0.22591E-02 rms(prec ) = 0.35286E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.7417 5.6347 2.7405 2.3869 1.5430 1.0239 0.9430 0.9430 0.9824 0.9824 0.9895 0.9895 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.76395877 -Hartree energ DENC = -2866.06029702 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.14843145 PAW double counting = 5067.23810723 -5005.42572773 entropy T*S EENTRO = 0.01167010 eigenvalues EBANDS = -553.48397931 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.17268532 eV energy without entropy = -86.18435542 energy(sigma->0) = -86.17657535 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 17) --------------------------------------- eigenvalue-minimisations : 752 total energy-change (2. order) :-0.4146061E-03 (-0.9686500E-05) number of electron 50.0000062 magnetization augmentation part 1.9617794 magnetization Broyden mixing: rms(total) = 0.12837E-02 rms(broyden)= 0.12826E-02 rms(prec ) = 0.21837E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8025 6.4012 2.8069 2.4186 1.9453 1.0908 1.0908 1.0053 1.0053 1.0399 0.9628 0.9628 0.9000 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.76395877 -Hartree energ DENC = -2866.13498574 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.14960659 PAW double counting = 5067.93334292 -5006.12134833 entropy T*S EENTRO = 0.01167008 eigenvalues EBANDS = -553.41049541 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.17309992 eV energy without entropy = -86.18477000 energy(sigma->0) = -86.17698995 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 18) --------------------------------------- eigenvalue-minimisations : 615 total energy-change (2. order) :-0.5780176E-03 (-0.1000080E-04) number of electron 50.0000062 magnetization augmentation part 1.9620008 magnetization Broyden mixing: rms(total) = 0.11884E-02 rms(broyden)= 0.11875E-02 rms(prec ) = 0.17312E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8443 6.8600 3.2407 2.4818 2.1136 1.2321 1.2321 1.0832 0.9317 0.9317 0.9901 0.9901 0.9440 0.9440 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.76395877 -Hartree energ DENC = -2866.07843958 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.14468976 PAW double counting = 5066.66099559 -5004.84831206 entropy T*S EENTRO = 0.01166995 eigenvalues EBANDS = -553.46339157 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.17367794 eV energy without entropy = -86.18534790 energy(sigma->0) = -86.17756793 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 19) --------------------------------------- eigenvalue-minimisations : 493 total energy-change (2. order) :-0.2314787E-03 (-0.1722758E-05) number of electron 50.0000062 magnetization augmentation part 1.9619525 magnetization Broyden mixing: rms(total) = 0.63240E-03 rms(broyden)= 0.63234E-03 rms(prec ) = 0.91253E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8780 7.1750 3.5580 2.4319 2.4319 1.6980 1.0638 1.0638 0.9952 0.9952 1.0767 0.9507 0.9507 0.9508 0.9508 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.76395877 -Hartree energ DENC = -2866.09755104 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.14517899 PAW double counting = 5067.03962731 -5005.22703474 entropy T*S EENTRO = 0.01167001 eigenvalues EBANDS = -553.44490991 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.17390942 eV energy without entropy = -86.18557943 energy(sigma->0) = -86.17779942 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 20) --------------------------------------- eigenvalue-minimisations : 613 total energy-change (2. order) :-0.1184048E-03 (-0.4574135E-05) number of electron 50.0000062 magnetization augmentation part 1.9618428 magnetization Broyden mixing: rms(total) = 0.84554E-03 rms(broyden)= 0.84477E-03 rms(prec ) = 0.10924E-02 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8644 7.3061 3.9395 2.4563 2.4563 1.6307 1.0334 1.0334 1.1361 1.1361 0.9987 0.9987 0.9348 0.9348 0.9853 0.9853 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.76395877 -Hartree energ DENC = -2866.08532822 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.14491681 PAW double counting = 5066.89004703 -5005.07739585 entropy T*S EENTRO = 0.01167005 eigenvalues EBANDS = -553.45704761 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.17402782 eV energy without entropy = -86.18569788 energy(sigma->0) = -86.17791784 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 21) --------------------------------------- eigenvalue-minimisations : 568 total energy-change (2. order) :-0.2483983E-04 (-0.1422820E-05) number of electron 50.0000062 magnetization augmentation part 1.9619824 magnetization Broyden mixing: rms(total) = 0.24302E-03 rms(broyden)= 0.24242E-03 rms(prec ) = 0.33155E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8622 7.5753 4.1920 2.6714 2.2345 1.9222 1.0150 1.0150 0.9853 0.9853 1.1581 1.1581 1.1457 0.9805 0.9805 0.8879 0.8879 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.76395877 -Hartree energ DENC = -2866.06580079 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.14389712 PAW double counting = 5066.48514692 -5004.67226610 entropy T*S EENTRO = 0.01167000 eigenvalues EBANDS = -553.47580978 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.17405266 eV energy without entropy = -86.18572266 energy(sigma->0) = -86.17794266 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 22) --------------------------------------- eigenvalue-minimisations : 415 total energy-change (2. order) :-0.1769276E-04 (-0.4805108E-06) number of electron 50.0000062 magnetization augmentation part 1.9619815 magnetization Broyden mixing: rms(total) = 0.21090E-03 rms(broyden)= 0.21082E-03 rms(prec ) = 0.27758E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8752 7.6986 4.6469 2.7358 2.5242 2.0145 1.5545 1.0381 1.0381 0.9295 0.9295 0.8751 1.0317 1.0317 0.9824 0.9824 0.9322 0.9322 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.76395877 -Hartree energ DENC = -2866.07339867 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.14441752 PAW double counting = 5066.70836671 -5004.89561117 entropy T*S EENTRO = 0.01167002 eigenvalues EBANDS = -553.46862473 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.17407036 eV energy without entropy = -86.18574037 energy(sigma->0) = -86.17796036 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 23) --------------------------------------- eigenvalue-minimisations : 450 total energy-change (2. order) :-0.1113626E-04 (-0.1549927E-06) number of electron 50.0000062 magnetization augmentation part 1.9619615 magnetization Broyden mixing: rms(total) = 0.14736E-03 rms(broyden)= 0.14734E-03 rms(prec ) = 0.19336E-03 weight for this iteration 100.00 eigenvalues of (default mixing * dielectric matrix) average eigenvalue GAMMA= 1.8870 7.8470 4.9216 2.9724 2.4797 1.9539 1.7711 0.9914 0.9914 1.1320 1.1320 0.9896 0.9896 1.0600 1.0138 0.9567 0.9567 0.9037 0.9037 Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.76395877 -Hartree energ DENC = -2866.07399679 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.14445390 PAW double counting = 5066.64185070 -5004.82915553 entropy T*S EENTRO = 0.01167002 eigenvalues EBANDS = -553.46801377 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.17408149 eV energy without entropy = -86.18575151 energy(sigma->0) = -86.17797150 -------------------------------------------------------------------------------------------------------- ----------------------------------------- Iteration 1( 24) --------------------------------------- eigenvalue-minimisations : 488 total energy-change (2. order) :-0.2881731E-05 (-0.8152677E-07) number of electron 50.0000062 magnetization augmentation part 1.9619615 magnetization Free energy of the ion-electron system (eV) --------------------------------------------------- alpha Z PSCENC = 7.53305549 Ewald energy TEWEN = 892.76395877 -Hartree energ DENC = -2866.07765981 -exchange EXHF = 0.00000000 -V(xc)+E(xc) XCENC = 105.14464342 PAW double counting = 5066.67309559 -5004.86045323 entropy T*S EENTRO = 0.01167002 eigenvalues EBANDS = -553.46449035 atomic energy EATOM = 2266.10209571 Solvation Ediel_sol = 0.00000000 --------------------------------------------------- free energy TOTEN = -86.17408438 eV energy without entropy = -86.18575440 energy(sigma->0) = -86.17797438 -------------------------------------------------------------------------------------------------------- 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 -79.9464 2 -80.0918 3 -79.5552 4 -79.1933 5 -93.3394 6 -93.4314 7 -93.0090 8 -94.0728 9 -39.9708 10 -39.9695 11 -39.9507 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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 2.986 0.005 4.226 2 1.239 2.932 0.004 4.175 3 1.237 2.954 0.005 4.195 4 1.267 2.790 0.003 4.060 5 0.674 0.944 0.288 1.906 6 0.673 0.947 0.296 1.916 7 0.671 0.911 0.269 1.850 8 0.685 0.813 0.170 1.668 9 0.154 0.001 0.000 0.154 10 0.153 0.001 0.000 0.154 11 0.152 0.001 0.000 0.152 12 0.151 0.001 0.000 0.152 13 0.148 0.001 0.000 0.148 14 0.148 0.001 0.000 0.148 15 0.115 0.000 0.000 0.115 16 0.146 0.001 0.000 0.146 17 0.151 0.001 0.000 0.151 18 0.086 0.001 0.000 0.087 -------------------------------------------------- tot 9.08 15.28 1.04 25.41 total amount of memory used by VASP MPI-rank0 218269. kBytes ======================================================================= base : 30000. kBytes nonlr-proj: 1519. 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): 167.602 User time (sec): 166.750 System time (sec): 0.852 Elapsed time (sec): 167.763 Maximum memory used (kb): 888028. Average memory used (kb): N/A Minor page faults: 125936 Major page faults: 0 Voluntary context switches: 2661